15-[3-([1]benzothiolo[2,3-c]pyridin-3-yl)benzene-4-id-1-yl]-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene;hexakis(iridium);22-(3-isoquinolin-3-ylbenzene-4-id-1-yl)-52,55-diaza-22-azoniatridecacyclo[41.8.4.22,5.211,14.230,33.239,42.16,10.115,19.120,24.125,29.134,38.046,54.049,53]octahexaconta-1(52),2(68),3,5(67),6,8,10(66),11(65),12,14(64),15(63),16,18,20(62),21,23,25,27,29(61),30,32,34(58),35,37,39,41,43(55),44,46(54),47,49(53),50,56,59-tetratriacontaene;hexakis(2-phenylpyridine);15-[3-(4-phenyl-2-pyridinyl)benzene-4-id-1-yl]-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene;15-(2-phenyl-4-pyridinyl)-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene;32-(3-pyridin-2-ylbenzene-4-id-1-yl)-53,58-diazatetradecacyclo[50.2.2.27,54.28,11.212,15.221,24.240,43.244,47.248,51.116,20.125,29.130,34.135,39.04,57]tetraheptaconta-1(54),2,4(57),5,7(58),8(74),9,11(73),12(72),13,15(71),16(70),17,19,21(69),22,24(68),25(67),26,28,30,32,34(66),35,37,39(65),40,42,44,46,48,50,52,55,59,61,63-heptatriacontaene;15-(3-pyridin-2-ylbenzene-4-id-1-yl)-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene

C429H336Ir6N29O24S-11 — CID 158637962

IUPAC15-[3-([1]benzothiolo[2,3-c]pyridin-3-yl)benzene-4-id-1-yl]-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene;hexakis(iridium);22-(3-isoquinolin-3-ylbenzene-4-id-1-yl)-52,55-diaza-22-azoniatridecacyclo[41.8.4.22,5.211,14.230,33.239,42.16,10.115,19.120,24.125,29.134,38.046,54.049,53]octahexaconta-1(52),2(68),3,5(67),6,8,10(66),11(65),12,14(64),15(63),16,18,20(62),21,23,25,27,29(61),30,32,34(58),35,37,39,41,43(55),44,46(54),47,49(53),50,56,59-tetratriacontaene;hexakis(2-phenylpyridine);15-[3-(4-phenyl-2-pyridinyl)benzene-4-id-1-yl]-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene;15-(2-phenyl-4-pyridinyl)-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene;32-(3-pyridin-2-ylbenzene-4-id-1-yl)-53,58-diazatetradecacyclo[50.2.2.27,54.28,11.212,15.221,24.240,43.244,47.248,51.116,20.125,29.130,34.135,39.04,57]tetraheptaconta-1(54),2,4(57),5,7(58),8(74),9,11(73),12(72),13,15(71),16(70),17,19,21(69),22,24(68),25(67),26,28,30,32,34(66),35,37,39(65),40,42,44,46,48,50,52,55,59,61,63-heptatriacontaene;15-(3-pyridin-2-ylbenzene-4-id-1-yl)-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene
SMILES[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc(-[n+]2cc3cc(c2)-c2cccc(c2)-c2ccc(cc2)-c2cccc(c2)-c2ccc(cc2)-c2ccc4ccc5ccc(nc5c4n2)-c2ccc(cc2)-c2cccc(c2)-c2ccc(cc2)-c2cccc-3c2)cc1-c1cc2ccccc2cn1.[c-]1ccc(-c2cc3cc(c2)c2cccc(c2)c2ccc(cc2)c2cccc(c2)c2ccc(cc2)c2ccc(cc2)c2ccc4ccc5ccc(nc5c4n2)c2ccc(cc2)c2ccc(cc2)c2ccc(cc2)c2cccc3c2)cc1-c1ccccn1.[c-]1ccc(N2CCOCCOCCOc3ccc(cc3)-c3ccc4ccc5ccc(nc5c4n3)-c3ccc(cc3)OCCOCCOCC2)cc1-c1cc(-c2ccccc2)ccn1.[c-]1ccc(N2CCOCCOCCOc3ccc(cc3)-c3ccc4ccc5ccc(nc5c4n3)-c3ccc(cc3)OCCOCCOCC2)cc1-c1cc2c(cn1)sc1ccccc12.[c-]1ccc(N2CCOCCOCCOc3ccc(cc3)-c3ccc4ccc5ccc(nc5c4n3)-c3ccc(cc3)OCCOCCOCC2)cc1-c1ccccn1.[c-]1ccccc1-c1cc(N2CCOCCOCCOc3ccc(cc3)-c3ccc4ccc5ccc(nc5c4n3)-c3ccc(cc3)OCCOCCOCC2)ccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C83H52N3.C80H50N4.C53H47N4O6S.C53H49N4O6.2C47H45N4O6.6C11H8N.6Ir/c1-2-46-84-79(15-1)75-14-6-13-74(50-75)78-52-76-51-77(53-78)73-12-5-10-71(49-73)63-30-28-62(29-31-63)69-8-3-7-68(47-69)60-24-22-57(23-25-60)59-34-38-65(39-35-59)81-45-43-67-41-40-66-42-44-80(85-82(66)83(67)86-81)64-36-32-58(33-37-64)55-18-16-54(17-19-55)56-20-26-61(27-21-56)70-9-4-11-72(76)48-70;1-2-9-72-49-81-78(48-70(72)8-1)71-18-7-19-75(47-71)84-50-73-46-74(51-84)69-17-6-15-67(45-69)55-26-22-53(23-27-55)63-11-4-13-65(43-63)57-30-34-59(35-31-57)77-41-39-61-37-36-60-38-40-76(82-79(60)80(61)83-77)58-32-28-56(29-33-58)64-12-3-10-62(42-64)52-20-24-54(25-21-52)66-14-5-16-68(73)44-66;1-2-7-50-45(6-1)46-35-49(54-36-51(46)64-50)41-4-3-5-42(34-41)57-22-24-58-26-28-60-30-32-62-43-16-10-37(11-17-43)47-20-14-39-8-9-40-15-21-48(56-53(40)52(39)55-47)38-12-18-44(19-13-38)63-33-31-61-29-27-59-25-23-57;1-2-5-39(6-3-1)44-23-24-54-51(38-44)45-7-4-8-46(37-45)57-25-27-58-29-31-60-33-35-62-47-17-11-40(12-18-47)49-21-15-42-9-10-43-16-22-50(56-53(43)52(42)55-49)41-13-19-48(20-14-41)63-36-34-61-32-30-59-28-26-57;1-2-21-48-43(6-1)39-4-3-5-40(34-39)51-22-24-52-26-28-54-30-32-56-41-15-9-35(10-16-41)44-19-13-37-7-8-38-14-20-45(50-47(38)46(37)49-44)36-11-17-42(18-12-36)57-33-31-55-29-27-53-25-23-51;1-2-4-35(5-3-1)45-34-40(20-21-48-45)51-22-24-52-26-28-54-30-32-56-41-14-8-36(9-15-41)43-18-12-38-6-7-39-13-19-44(50-47(39)46(38)49-43)37-10-16-42(17-11-37)57-33-31-55-29-27-53-25-23-51;6*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;;;;/h1-13,15-53H;1-17,19-51H;1-3,5-21,34-36H,22-33H2;1-6,8-24,37-38H,25-36H2;1-3,5-21,34H,22-33H2;1-4,6-21,34H,22-33H2;6*1-6,8-9H;;;;;;/q-1;;10*-1;;;;;;
InChIKeyCPVKBZYSJWCYFS-UHFFFAOYSA-N
MW7466.96 g/mol
LogP95.16
Rot. Bonds19

About 15-[3-([1]benzothiolo[2,3-c]pyridin-3-yl)benzene-4-id-1-yl]-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene;hexakis(iridium);22-(3-isoquinolin-3-ylbenzene-4-id-1-yl)-52,55-diaza-22-azoniatridecacyclo[41.8.4.22,5.211,14.230,33.239,42.16,10.115,19.120,24.125,29.134,38.046,54.049,53]octahexaconta-1(52),2(68),3,5(67),6,8,10(66),11(65),12,14(64),15(63),16,18,20(62),21,23,25,27,29(61),30,32,34(58),35,37,39,41,43(55),44,46(54),47,49(53),50,56,59-tetratriacontaene;hexakis(2-phenylpyridine);15-[3-(4-phenyl-2-pyridinyl)benzene-4-id-1-yl]-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene;15-(2-phenyl-4-pyridinyl)-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene;32-(3-pyridin-2-ylbenzene-4-id-1-yl)-53,58-diazatetradecacyclo[50.2.2.27,54.28,11.212,15.221,24.240,43.244,47.248,51.116,20.125,29.130,34.135,39.04,57]tetraheptaconta-1(54),2,4(57),5,7(58),8(74),9,11(73),12(72),13,15(71),16(70),17,19,21(69),22,24(68),25(67),26,28,30,32,34(66),35,37,39(65),40,42,44,46,48,50,52,55,59,61,63-heptatriacontaene;15-(3-pyridin-2-ylbenzene-4-id-1-yl)-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene

15-[3-([1]benzothiolo[2,3-c]pyridin-3-yl)benzene-4-id-1-yl]-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene;hexakis(iridium);22-(3-isoquinolin-3-ylbenzene-4-id-1-yl)-52,55-diaza-22-azoniatridecacyclo[41.8.4.22,5.211,14.230,33.239,42.16,10.115,19.120,24.125,29.134,38.046,54.049,53]octahexaconta-1(52),2(68),3,5(67),6,8,10(66),11(65),12,14(64),15(63),16,18,20(62),21,23,25,27,29(61),30,32,34(58),35,37,39,41,43(55),44,46(54),47,49(53),50,56,59-tetratriacontaene;hexakis(2-phenylpyridine);15-[3-(4-phenyl-2-pyridinyl)benzene-4-id-1-yl]-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene;15-(2-phenyl-4-pyridinyl)-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene;32-(3-pyridin-2-ylbenzene-4-id-1-yl)-53,58-diazatetradecacyclo[50.2.2.27,54.28,11.212,15.221,24.240,43.244,47.248,51.116,20.125,29.130,34.135,39.04,57]tetraheptaconta-1(54),2,4(57),5,7(58),8(74),9,11(73),12(72),13,15(71),16(70),17,19,21(69),22,24(68),25(67),26,28,30,32,34(66),35,37,39(65),40,42,44,46,48,50,52,55,59,61,63-heptatriacontaene;15-(3-pyridin-2-ylbenzene-4-id-1-yl)-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene (PubChem CID 158637962) has the molecular formula C429H336Ir6N29O24S-11 and a molecular weight of 7466.96 g/mol. Its IUPAC name is 15-[3-([1]benzothiolo[2,3-c]pyridin-3-yl)benzene-4-id-1-yl]-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene;hexakis(iridium);22-(3-isoquinolin-3-ylbenzene-4-id-1-yl)-52,55-diaza-22-azoniatridecacyclo[41.8.4.22,5.211,14.230,33.239,42.16,10.115,19.120,24.125,29.134,38.046,54.049,53]octahexaconta-1(52),2(68),3,5(67),6,8,10(66),11(65),12,14(64),15(63),16,18,20(62),21,23,25,27,29(61),30,32,34(58),35,37,39,41,43(55),44,46(54),47,49(53),50,56,59-tetratriacontaene;hexakis(2-phenylpyridine);15-[3-(4-phenyl-2-pyridinyl)benzene-4-id-1-yl]-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene;15-(2-phenyl-4-pyridinyl)-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene;32-(3-pyridin-2-ylbenzene-4-id-1-yl)-53,58-diazatetradecacyclo[50.2.2.27,54.28,11.212,15.221,24.240,43.244,47.248,51.116,20.125,29.130,34.135,39.04,57]tetraheptaconta-1(54),2,4(57),5,7(58),8(74),9,11(73),12(72),13,15(71),16(70),17,19,21(69),22,24(68),25(67),26,28,30,32,34(66),35,37,39(65),40,42,44,46,48,50,52,55,59,61,63-heptatriacontaene;15-(3-pyridin-2-ylbenzene-4-id-1-yl)-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene.

Molecular Properties

Compound Name15-[3-([1]benzothiolo[2,3-c]pyridin-3-yl)benzene-4-id-1-yl]-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene;hexakis(iridium);22-(3-isoquinolin-3-ylbenzene-4-id-1-yl)-52,55-diaza-22-azoniatridecacyclo[41.8.4.22,5.211,14.230,33.239,42.16,10.115,19.120,24.125,29.134,38.046,54.049,53]octahexaconta-1(52),2(68),3,5(67),6,8,10(66),11(65),12,14(64),15(63),16,18,20(62),21,23,25,27,29(61),30,32,34(58),35,37,39,41,43(55),44,46(54),47,49(53),50,56,59-tetratriacontaene;hexakis(2-phenylpyridine);15-[3-(4-phenyl-2-pyridinyl)benzene-4-id-1-yl]-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene;15-(2-phenyl-4-pyridinyl)-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene;32-(3-pyridin-2-ylbenzene-4-id-1-yl)-53,58-diazatetradecacyclo[50.2.2.27,54.28,11.212,15.221,24.240,43.244,47.248,51.116,20.125,29.130,34.135,39.04,57]tetraheptaconta-1(54),2,4(57),5,7(58),8(74),9,11(73),12(72),13,15(71),16(70),17,19,21(69),22,24(68),25(67),26,28,30,32,34(66),35,37,39(65),40,42,44,46,48,50,52,55,59,61,63-heptatriacontaene;15-(3-pyridin-2-ylbenzene-4-id-1-yl)-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene
PubChem CID158637962
Molecular FormulaC429H336Ir6N29O24S-11
Molecular Weight7466.96 g/mol
Exact Mass7466.35
IUPAC Name15-[3-([1]benzothiolo[2,3-c]pyridin-3-yl)benzene-4-id-1-yl]-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene;hexakis(iridium);22-(3-isoquinolin-3-ylbenzene-4-id-1-yl)-52,55-diaza-22-azoniatridecacyclo[41.8.4.22,5.211,14.230,33.239,42.16,10.115,19.120,24.125,29.134,38.046,54.049,53]octahexaconta-1(52),2(68),3,5(67),6,8,10(66),11(65),12,14(64),15(63),16,18,20(62),21,23,25,27,29(61),30,32,34(58),35,37,39,41,43(55),44,46(54),47,49(53),50,56,59-tetratriacontaene;hexakis(2-phenylpyridine);15-[3-(4-phenyl-2-pyridinyl)benzene-4-id-1-yl]-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene;15-(2-phenyl-4-pyridinyl)-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene;32-(3-pyridin-2-ylbenzene-4-id-1-yl)-53,58-diazatetradecacyclo[50.2.2.27,54.28,11.212,15.221,24.240,43.244,47.248,51.116,20.125,29.130,34.135,39.04,57]tetraheptaconta-1(54),2,4(57),5,7(58),8(74),9,11(73),12(72),13,15(71),16(70),17,19,21(69),22,24(68),25(67),26,28,30,32,34(66),35,37,39(65),40,42,44,46,48,50,52,55,59,61,63-heptatriacontaene;15-(3-pyridin-2-ylbenzene-4-id-1-yl)-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene
SMILES[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc(-[n+]2cc3cc(c2)-c2cccc(c2)-c2ccc(cc2)-c2cccc(c2)-c2ccc(cc2)-c2ccc4ccc5ccc(nc5c4n2)-c2ccc(cc2)-c2cccc(c2)-c2ccc(cc2)-c2cccc-3c2)cc1-c1cc2ccccc2cn1.[c-]1ccc(-c2cc3cc(c2)c2cccc(c2)c2ccc(cc2)c2cccc(c2)c2ccc(cc2)c2ccc(cc2)c2ccc4ccc5ccc(nc5c4n2)c2ccc(cc2)c2ccc(cc2)c2ccc(cc2)c2cccc3c2)cc1-c1ccccn1.[c-]1ccc(N2CCOCCOCCOc3ccc(cc3)-c3ccc4ccc5ccc(nc5c4n3)-c3ccc(cc3)OCCOCCOCC2)cc1-c1cc(-c2ccccc2)ccn1.[c-]1ccc(N2CCOCCOCCOc3ccc(cc3)-c3ccc4ccc5ccc(nc5c4n3)-c3ccc(cc3)OCCOCCOCC2)cc1-c1cc2c(cn1)sc1ccccc12.[c-]1ccc(N2CCOCCOCCOc3ccc(cc3)-c3ccc4ccc5ccc(nc5c4n3)-c3ccc(cc3)OCCOCCOCC2)cc1-c1ccccn1.[c-]1ccccc1-c1cc(N2CCOCCOCCOc3ccc(cc3)-c3ccc4ccc5ccc(nc5c4n3)-c3ccc(cc3)OCCOCCOCC2)ccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C83H52N3.C80H50N4.C53H47N4O6S.C53H49N4O6.2C47H45N4O6.6C11H8N.6Ir/c1-2-46-84-79(15-1)75-14-6-13-74(50-75)78-52-76-51-77(53-78)73-12-5-10-71(49-73)63-30-28-62(29-31-63)69-8-3-7-68(47-69)60-24-22-57(23-25-60)59-34-38-65(39-35-59)81-45-43-67-41-40-66-42-44-80(85-82(66)83(67)86-81)64-36-32-58(33-37-64)55-18-16-54(17-19-55)56-20-26-61(27-21-56)70-9-4-11-72(76)48-70;1-2-9-72-49-81-78(48-70(72)8-1)71-18-7-19-75(47-71)84-50-73-46-74(51-84)69-17-6-15-67(45-69)55-26-22-53(23-27-55)63-11-4-13-65(43-63)57-30-34-59(35-31-57)77-41-39-61-37-36-60-38-40-76(82-79(60)80(61)83-77)58-32-28-56(29-33-58)64-12-3-10-62(42-64)52-20-24-54(25-21-52)66-14-5-16-68(73)44-66;1-2-7-50-45(6-1)46-35-49(54-36-51(46)64-50)41-4-3-5-42(34-41)57-22-24-58-26-28-60-30-32-62-43-16-10-37(11-17-43)47-20-14-39-8-9-40-15-21-48(56-53(40)52(39)55-47)38-12-18-44(19-13-38)63-33-31-61-29-27-59-25-23-57;1-2-5-39(6-3-1)44-23-24-54-51(38-44)45-7-4-8-46(37-45)57-25-27-58-29-31-60-33-35-62-47-17-11-40(12-18-47)49-21-15-42-9-10-43-16-22-50(56-53(43)52(42)55-49)41-13-19-48(20-14-41)63-36-34-61-32-30-59-28-26-57;1-2-21-48-43(6-1)39-4-3-5-40(34-39)51-22-24-52-26-28-54-30-32-56-41-15-9-35(10-16-41)44-19-13-37-7-8-38-14-20-45(50-47(38)46(37)49-44)36-11-17-42(18-12-36)57-33-31-55-29-27-53-25-23-51;1-2-4-35(5-3-1)45-34-40(20-21-48-45)51-22-24-52-26-28-54-30-32-56-41-14-8-36(9-15-41)43-18-12-38-6-7-39-13-19-44(50-47(39)46(38)49-43)37-10-16-42(17-11-37)57-33-31-55-29-27-53-25-23-51;6*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;;;;/h1-13,15-53H;1-17,19-51H;1-3,5-21,34-36H,22-33H2;1-6,8-24,37-38H,25-36H2;1-3,5-21,34H,22-33H2;1-4,6-21,34H,22-33H2;6*1-6,8-9H;;;;;;/q-1;;10*-1;;;;;;
InChIKeyCPVKBZYSJWCYFS-UHFFFAOYSA-N
XLogP95.16
TPSA547.72 Ų
H-Bond Donors
H-Bond Acceptors53
Rotatable Bonds19
Heavy Atoms489
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5007466.96
LogP ≤ 595.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1053

Analyze 15-[3-([1]benzothiolo[2,3-c]pyridin-3-yl)benzene-4-id-1-yl]-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene;hexakis(iridium);22-(3-isoquinolin-3-ylbenzene-4-id-1-yl)-52,55-diaza-22-azoniatridecacyclo[41.8.4.22,5.211,14.230,33.239,42.16,10.115,19.120,24.125,29.134,38.046,54.049,53]octahexaconta-1(52),2(68),3,5(67),6,8,10(66),11(65),12,14(64),15(63),16,18,20(62),21,23,25,27,29(61),30,32,34(58),35,37,39,41,43(55),44,46(54),47,49(53),50,56,59-tetratriacontaene;hexakis(2-phenylpyridine);15-[3-(4-phenyl-2-pyridinyl)benzene-4-id-1-yl]-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene;15-(2-phenyl-4-pyridinyl)-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene;32-(3-pyridin-2-ylbenzene-4-id-1-yl)-53,58-diazatetradecacyclo[50.2.2.27,54.28,11.212,15.221,24.240,43.244,47.248,51.116,20.125,29.130,34.135,39.04,57]tetraheptaconta-1(54),2,4(57),5,7(58),8(74),9,11(73),12(72),13,15(71),16(70),17,19,21(69),22,24(68),25(67),26,28,30,32,34(66),35,37,39(65),40,42,44,46,48,50,52,55,59,61,63-heptatriacontaene;15-(3-pyridin-2-ylbenzene-4-id-1-yl)-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene with MolForge

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Related Compounds

Copper;2-methyl-9-[3-(9-methyl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline;2-methyl-9-[4-[2-[3-[4-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]butoxy]propoxy]ethoxy]phenyl]-1,10-phenanthroline;2-[4-[2-[2-[4-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]butoxy]ethoxy]ethoxy]phenyl]-8-(3-methylphenyl)-1,10-phenanthroline
CID 58954179
Copper;6,9,12,15,18,21,24,27-octaoxa-49,56,74,77,81,84-hexazadodecacyclo[63.8.4.432,41.22,5.228,31.248,51.154,58.050,55.068,76.071,75.035,83.038,82]octaoctaconta-1(74),2(88),3,5(87),28,30,32(84),33,35(83),36,38(82),39,41(81),48,50,52,54(78),55,57,65(77),66,68(76),69,71(75),72,79,85-heptacosaene;6,9,12,15,18,21,24,27-octaoxa-73,76,77,80,81,84-hexazadodecacyclo[62.8.4.432,41.448,57.22,5.228,31.067,75.070,74.035,83.038,82.051,79.054,78]octaoctaconta-1(73),2(88),3,5(87),28,30,32(84),33,35(83),36,38(82),39,41(81),48(80),49,51(79),52,54(78),55,57(77),64(76),65,67(75),68,70(74),71,85-heptacosaene
CID 58954196
Copper;2-methyl-9-[3-(9-methyl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline;2-methyl-9-[4-[2-[2-[2-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-1,10-phenanthroline;2-[4-[2-[2-[2-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-8-(3-methylphenyl)-1,10-phenanthroline
CID 58954211
15-Dibenzothiophen-4-yl-3-(15-triphenylen-2-yl-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaen-31-yl)-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2,4,25(43),26,28(42),29(41),30,32(40),33,35(39),36,44-tridecaene
CID 155370398
Iridium;15-[3-(5-methyl-4-phenyl-2-pyridinyl)benzene-4-id-1-yl]-43-[6-(4-triphenylen-2-ylphenyl)dibenzothiophen-4-yl]-6,9,12,18,21,24,34,37,40,46,49,52-dodecaoxa-15,43,67,70,85,88-hexazatridecacyclo[27.27.10.101,29.457,66.22,5.225,28.230,33.253,56.475,84.060,69.063,68.078,87.081,86]dononaconta-2(92),3,5(91),25(90),26,28(89),30,32,53(72),54,56(71),57(70),58,60(69),61,63(68),64,66,73,75(88),76,78(87),79,81(86),82,84-hexacosaene;2-phenylpyridine
CID 155646527
CID 157137889
CID 157137889
5-Benzo[h]quinolin-10-yl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;10-[3-[3,5-bis(3-phenylphenyl)phenyl]carbazol-9-yl]benzo[c][1,5]naphthyridine;10-[3-[3,5-bis(3-phenylphenyl)phenyl]carbazol-9-yl]benzo[h][1,6]naphthyridine;10-(3-dibenzothiophen-2-ylcarbazol-9-yl)benzo[c][1,5]naphthyridine
CID 157316977
CID 157452943
CID 157452943
1-Phenyl-10-[3-(10-phenylphenazin-5-yl)phenyl]pyrrolo[2,3-a]carbazole;10-[3-(1-phenylpyrrolo[2,3-a]carbazol-10-yl)phenyl]phenothiazine;10-[4-(1-phenylpyrrolo[2,3-a]carbazol-10-yl)phenyl]phenothiazine;10-[4-(1-phenylpyrrolo[2,3-a]carbazol-10-yl)phenyl]phenoxazine
CID 157558861
4-Carbazol-9-yl-26-phenyl-23-oxa-26-azahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8,10,12,14,16,18,20,22(27)-dodecaene;5-carbazol-9-yl-26-phenyl-23-oxa-26-azahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8,10,12,14,16,18,20,22(27)-dodecaene;6-carbazol-9-yl-26-phenyl-23-oxa-26-azahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8,10,12,14,16,18,20,22(27)-dodecaene;9-carbazol-9-yl-26-phenyl-23-oxa-26-azahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2,4,6,8(13),9,11,14,16,18,20,22(27)-dodecaene;4,11-di(dibenzothiophen-4-yl)-23,26-diphenyl-23,26-diazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8(13),9,11,14,16,18,20,22(27)-dodecaene;26-phenyl-23-oxa-26-azahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22(27)-dodecaene
CID 157560382
3,6-ditert-butyl-9-[4-[5,8-di(carbazol-9-yl)quinoxalin-2-yl]phenyl]carbazole;4-[5,8-di(carbazol-9-yl)quinoxalin-2-yl]-N,N-diphenylaniline;10-[9-[8-[3-(9,9-dimethylacridin-10-yl)carbazol-9-yl]-2,3-diphenylquinoxalin-5-yl]carbazol-3-yl]-9,9-dimethylacridine;5-[9-[2,3-diphenyl-8-[3-(10-phenylphenazin-5-yl)carbazol-9-yl]quinoxalin-5-yl]carbazol-3-yl]-10-phenylphenazine;10-[9-[8-(3-phenothiazin-10-ylcarbazol-9-yl)-2,3-diphenylquinoxalin-5-yl]carbazol-3-yl]phenothiazine;10-[9-[8-(3-phenoxazin-10-ylcarbazol-9-yl)-2,3-diphenylquinoxalin-5-yl]carbazol-3-yl]phenoxazine
CID 157798294
CID 158117342
CID 158117342

Frequently Asked Questions

What is the IUPAC name of 15-[3-([1]benzothiolo[2,3-c]pyridin-3-yl)benzene-4-id-1-yl]-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene;hexakis(iridium);22-(3-isoquinolin-3-ylbenzene-4-id-1-yl)-52,55-diaza-22-azoniatridecacyclo[41.8.4.22,5.211,14.230,33.239,42.16,10.115,19.120,24.125,29.134,38.046,54.049,53]octahexaconta-1(52),2(68),3,5(67),6,8,10(66),11(65),12,14(64),15(63),16,18,20(62),21,23,25,27,29(61),30,32,34(58),35,37,39,41,43(55),44,46(54),47,49(53),50,56,59-tetratriacontaene;hexakis(2-phenylpyridine);15-[3-(4-phenyl-2-pyridinyl)benzene-4-id-1-yl]-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene;15-(2-phenyl-4-pyridinyl)-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene;32-(3-pyridin-2-ylbenzene-4-id-1-yl)-53,58-diazatetradecacyclo[50.2.2.27,54.28,11.212,15.221,24.240,43.244,47.248,51.116,20.125,29.130,34.135,39.04,57]tetraheptaconta-1(54),2,4(57),5,7(58),8(74),9,11(73),12(72),13,15(71),16(70),17,19,21(69),22,24(68),25(67),26,28,30,32,34(66),35,37,39(65),40,42,44,46,48,50,52,55,59,61,63-heptatriacontaene;15-(3-pyridin-2-ylbenzene-4-id-1-yl)-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene?
The IUPAC name of 15-[3-([1]benzothiolo[2,3-c]pyridin-3-yl)benzene-4-id-1-yl]-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene;hexakis(iridium);22-(3-isoquinolin-3-ylbenzene-4-id-1-yl)-52,55-diaza-22-azoniatridecacyclo[41.8.4.22,5.211,14.230,33.239,42.16,10.115,19.120,24.125,29.134,38.046,54.049,53]octahexaconta-1(52),2(68),3,5(67),6,8,10(66),11(65),12,14(64),15(63),16,18,20(62),21,23,25,27,29(61),30,32,34(58),35,37,39,41,43(55),44,46(54),47,49(53),50,56,59-tetratriacontaene;hexakis(2-phenylpyridine);15-[3-(4-phenyl-2-pyridinyl)benzene-4-id-1-yl]-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene;15-(2-phenyl-4-pyridinyl)-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene;32-(3-pyridin-2-ylbenzene-4-id-1-yl)-53,58-diazatetradecacyclo[50.2.2.27,54.28,11.212,15.221,24.240,43.244,47.248,51.116,20.125,29.130,34.135,39.04,57]tetraheptaconta-1(54),2,4(57),5,7(58),8(74),9,11(73),12(72),13,15(71),16(70),17,19,21(69),22,24(68),25(67),26,28,30,32,34(66),35,37,39(65),40,42,44,46,48,50,52,55,59,61,63-heptatriacontaene;15-(3-pyridin-2-ylbenzene-4-id-1-yl)-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene (CID 158637962) is 15-[3-([1]benzothiolo[2,3-c]pyridin-3-yl)benzene-4-id-1-yl]-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene;hexakis(iridium);22-(3-isoquinolin-3-ylbenzene-4-id-1-yl)-52,55-diaza-22-azoniatridecacyclo[41.8.4.22,5.211,14.230,33.239,42.16,10.115,19.120,24.125,29.134,38.046,54.049,53]octahexaconta-1(52),2(68),3,5(67),6,8,10(66),11(65),12,14(64),15(63),16,18,20(62),21,23,25,27,29(61),30,32,34(58),35,37,39,41,43(55),44,46(54),47,49(53),50,56,59-tetratriacontaene;hexakis(2-phenylpyridine);15-[3-(4-phenyl-2-pyridinyl)benzene-4-id-1-yl]-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene;15-(2-phenyl-4-pyridinyl)-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene;32-(3-pyridin-2-ylbenzene-4-id-1-yl)-53,58-diazatetradecacyclo[50.2.2.27,54.28,11.212,15.221,24.240,43.244,47.248,51.116,20.125,29.130,34.135,39.04,57]tetraheptaconta-1(54),2,4(57),5,7(58),8(74),9,11(73),12(72),13,15(71),16(70),17,19,21(69),22,24(68),25(67),26,28,30,32,34(66),35,37,39(65),40,42,44,46,48,50,52,55,59,61,63-heptatriacontaene;15-(3-pyridin-2-ylbenzene-4-id-1-yl)-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene.
What is the SMILES notation for 15-[3-([1]benzothiolo[2,3-c]pyridin-3-yl)benzene-4-id-1-yl]-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene;hexakis(iridium);22-(3-isoquinolin-3-ylbenzene-4-id-1-yl)-52,55-diaza-22-azoniatridecacyclo[41.8.4.22,5.211,14.230,33.239,42.16,10.115,19.120,24.125,29.134,38.046,54.049,53]octahexaconta-1(52),2(68),3,5(67),6,8,10(66),11(65),12,14(64),15(63),16,18,20(62),21,23,25,27,29(61),30,32,34(58),35,37,39,41,43(55),44,46(54),47,49(53),50,56,59-tetratriacontaene;hexakis(2-phenylpyridine);15-[3-(4-phenyl-2-pyridinyl)benzene-4-id-1-yl]-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene;15-(2-phenyl-4-pyridinyl)-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene;32-(3-pyridin-2-ylbenzene-4-id-1-yl)-53,58-diazatetradecacyclo[50.2.2.27,54.28,11.212,15.221,24.240,43.244,47.248,51.116,20.125,29.130,34.135,39.04,57]tetraheptaconta-1(54),2,4(57),5,7(58),8(74),9,11(73),12(72),13,15(71),16(70),17,19,21(69),22,24(68),25(67),26,28,30,32,34(66),35,37,39(65),40,42,44,46,48,50,52,55,59,61,63-heptatriacontaene;15-(3-pyridin-2-ylbenzene-4-id-1-yl)-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene?
The canonical SMILES for 15-[3-([1]benzothiolo[2,3-c]pyridin-3-yl)benzene-4-id-1-yl]-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene;hexakis(iridium);22-(3-isoquinolin-3-ylbenzene-4-id-1-yl)-52,55-diaza-22-azoniatridecacyclo[41.8.4.22,5.211,14.230,33.239,42.16,10.115,19.120,24.125,29.134,38.046,54.049,53]octahexaconta-1(52),2(68),3,5(67),6,8,10(66),11(65),12,14(64),15(63),16,18,20(62),21,23,25,27,29(61),30,32,34(58),35,37,39,41,43(55),44,46(54),47,49(53),50,56,59-tetratriacontaene;hexakis(2-phenylpyridine);15-[3-(4-phenyl-2-pyridinyl)benzene-4-id-1-yl]-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene;15-(2-phenyl-4-pyridinyl)-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene;32-(3-pyridin-2-ylbenzene-4-id-1-yl)-53,58-diazatetradecacyclo[50.2.2.27,54.28,11.212,15.221,24.240,43.244,47.248,51.116,20.125,29.130,34.135,39.04,57]tetraheptaconta-1(54),2,4(57),5,7(58),8(74),9,11(73),12(72),13,15(71),16(70),17,19,21(69),22,24(68),25(67),26,28,30,32,34(66),35,37,39(65),40,42,44,46,48,50,52,55,59,61,63-heptatriacontaene;15-(3-pyridin-2-ylbenzene-4-id-1-yl)-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene is [Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc(-[n+]2cc3cc(c2)-c2cccc(c2)-c2ccc(cc2)-c2cccc(c2)-c2ccc(cc2)-c2ccc4ccc5ccc(nc5c4n2)-c2ccc(cc2)-c2cccc(c2)-c2ccc(cc2)-c2cccc-3c2)cc1-c1cc2ccccc2cn1.[c-]1ccc(-c2cc3cc(c2)c2cccc(c2)c2ccc(cc2)c2cccc(c2)c2ccc(cc2)c2ccc(cc2)c2ccc4ccc5ccc(nc5c4n2)c2ccc(cc2)c2ccc(cc2)c2ccc(cc2)c2cccc3c2)cc1-c1ccccn1.[c-]1ccc(N2CCOCCOCCOc3ccc(cc3)-c3ccc4ccc5ccc(nc5c4n3)-c3ccc(cc3)OCCOCCOCC2)cc1-c1cc(-c2ccccc2)ccn1.[c-]1ccc(N2CCOCCOCCOc3ccc(cc3)-c3ccc4ccc5ccc(nc5c4n3)-c3ccc(cc3)OCCOCCOCC2)cc1-c1cc2c(cn1)sc1ccccc12.[c-]1ccc(N2CCOCCOCCOc3ccc(cc3)-c3ccc4ccc5ccc(nc5c4n3)-c3ccc(cc3)OCCOCCOCC2)cc1-c1ccccn1.[c-]1ccccc1-c1cc(N2CCOCCOCCOc3ccc(cc3)-c3ccc4ccc5ccc(nc5c4n3)-c3ccc(cc3)OCCOCCOCC2)ccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 15-[3-([1]benzothiolo[2,3-c]pyridin-3-yl)benzene-4-id-1-yl]-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene;hexakis(iridium);22-(3-isoquinolin-3-ylbenzene-4-id-1-yl)-52,55-diaza-22-azoniatridecacyclo[41.8.4.22,5.211,14.230,33.239,42.16,10.115,19.120,24.125,29.134,38.046,54.049,53]octahexaconta-1(52),2(68),3,5(67),6,8,10(66),11(65),12,14(64),15(63),16,18,20(62),21,23,25,27,29(61),30,32,34(58),35,37,39,41,43(55),44,46(54),47,49(53),50,56,59-tetratriacontaene;hexakis(2-phenylpyridine);15-[3-(4-phenyl-2-pyridinyl)benzene-4-id-1-yl]-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene;15-(2-phenyl-4-pyridinyl)-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene;32-(3-pyridin-2-ylbenzene-4-id-1-yl)-53,58-diazatetradecacyclo[50.2.2.27,54.28,11.212,15.221,24.240,43.244,47.248,51.116,20.125,29.130,34.135,39.04,57]tetraheptaconta-1(54),2,4(57),5,7(58),8(74),9,11(73),12(72),13,15(71),16(70),17,19,21(69),22,24(68),25(67),26,28,30,32,34(66),35,37,39(65),40,42,44,46,48,50,52,55,59,61,63-heptatriacontaene;15-(3-pyridin-2-ylbenzene-4-id-1-yl)-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene?
The InChIKey is CPVKBZYSJWCYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H52N3.C80H50N4.C53H47N4O6S.C53H49N4O6.2C47H45N4O6.6C11H8N.6Ir/c1-2-46-84-79(15-1)75-14-6-13-74(50-75)78-52-76-51-77(53-78)73-12-5-10-71(49-73)63-30-28-62(29-31-63)69-8-3-7-68(47-69)60-24-22-57(23-25-60)59-34-38-65(39-35-59)81-45-43-67-41-40-66-42-44-80(85-82(66)83(67)86-81)64-36-32-58(33-37-64)55-18-16-54(17-19-55)56-20-26-61(27-21-56)70-9-4-11-72(76)48-70;1-2-9-72-49-81-78(48-70(72)8-1)71-18-7-19-75(47-71)84-50-73-46-74(51-84)69-17-6-15-67(45-69)55-26-22-53(23-27-55)63-11-4-13-65(43-63)57-30-34-59(35-31-57)77-41-39-61-37-36-60-38-40-76(82-79(60)80(61)83-77)58-32-28-56(29-33-58)64-12-3-10-62(42-64)52-20-24-54(25-21-52)66-14-5-16-68(73)44-66;1-2-7-50-45(6-1)46-35-49(54-36-51(46)64-50)41-4-3-5-42(34-41)57-22-24-58-26-28-60-30-32-62-43-16-10-37(11-17-43)47-20-14-39-8-9-40-15-21-48(56-53(40)52(39)55-47)38-12-18-44(19-13-38)63-33-31-61-29-27-59-25-23-57;1-2-5-39(6-3-1)44-23-24-54-51(38-44)45-7-4-8-46(37-45)57-25-27-58-29-31-60-33-35-62-47-17-11-40(12-18-47)49-21-15-42-9-10-43-16-22-50(56-53(43)52(42)55-49)41-13-19-48(20-14-41)63-36-34-61-32-30-59-28-26-57;1-2-21-48-43(6-1)39-4-3-5-40(34-39)51-22-24-52-26-28-54-30-32-56-41-15-9-35(10-16-41)44-19-13-37-7-8-38-14-20-45(50-47(38)46(37)49-44)36-11-17-42(18-12-36)57-33-31-55-29-27-53-25-23-51;1-2-4-35(5-3-1)45-34-40(20-21-48-45)51-22-24-52-26-28-54-30-32-56-41-14-8-36(9-15-41)43-18-12-38-6-7-39-13-19-44(50-47(39)46(38)49-43)37-10-16-42(17-11-37)57-33-31-55-29-27-53-25-23-51;6*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;;;;/h1-13,15-53H;1-17,19-51H;1-3,5-21,34-36H,22-33H2;1-6,8-24,37-38H,25-36H2;1-3,5-21,34H,22-33H2;1-4,6-21,34H,22-33H2;6*1-6,8-9H;;;;;;/q-1;;10*-1;;;;;;.
What are the key properties of 15-[3-([1]benzothiolo[2,3-c]pyridin-3-yl)benzene-4-id-1-yl]-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene;hexakis(iridium);22-(3-isoquinolin-3-ylbenzene-4-id-1-yl)-52,55-diaza-22-azoniatridecacyclo[41.8.4.22,5.211,14.230,33.239,42.16,10.115,19.120,24.125,29.134,38.046,54.049,53]octahexaconta-1(52),2(68),3,5(67),6,8,10(66),11(65),12,14(64),15(63),16,18,20(62),21,23,25,27,29(61),30,32,34(58),35,37,39,41,43(55),44,46(54),47,49(53),50,56,59-tetratriacontaene;hexakis(2-phenylpyridine);15-[3-(4-phenyl-2-pyridinyl)benzene-4-id-1-yl]-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene;15-(2-phenyl-4-pyridinyl)-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene;32-(3-pyridin-2-ylbenzene-4-id-1-yl)-53,58-diazatetradecacyclo[50.2.2.27,54.28,11.212,15.221,24.240,43.244,47.248,51.116,20.125,29.130,34.135,39.04,57]tetraheptaconta-1(54),2,4(57),5,7(58),8(74),9,11(73),12(72),13,15(71),16(70),17,19,21(69),22,24(68),25(67),26,28,30,32,34(66),35,37,39(65),40,42,44,46,48,50,52,55,59,61,63-heptatriacontaene;15-(3-pyridin-2-ylbenzene-4-id-1-yl)-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene?
15-[3-([1]benzothiolo[2,3-c]pyridin-3-yl)benzene-4-id-1-yl]-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene;hexakis(iridium);22-(3-isoquinolin-3-ylbenzene-4-id-1-yl)-52,55-diaza-22-azoniatridecacyclo[41.8.4.22,5.211,14.230,33.239,42.16,10.115,19.120,24.125,29.134,38.046,54.049,53]octahexaconta-1(52),2(68),3,5(67),6,8,10(66),11(65),12,14(64),15(63),16,18,20(62),21,23,25,27,29(61),30,32,34(58),35,37,39,41,43(55),44,46(54),47,49(53),50,56,59-tetratriacontaene;hexakis(2-phenylpyridine);15-[3-(4-phenyl-2-pyridinyl)benzene-4-id-1-yl]-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene;15-(2-phenyl-4-pyridinyl)-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene;32-(3-pyridin-2-ylbenzene-4-id-1-yl)-53,58-diazatetradecacyclo[50.2.2.27,54.28,11.212,15.221,24.240,43.244,47.248,51.116,20.125,29.130,34.135,39.04,57]tetraheptaconta-1(54),2,4(57),5,7(58),8(74),9,11(73),12(72),13,15(71),16(70),17,19,21(69),22,24(68),25(67),26,28,30,32,34(66),35,37,39(65),40,42,44,46,48,50,52,55,59,61,63-heptatriacontaene;15-(3-pyridin-2-ylbenzene-4-id-1-yl)-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene has a molecular weight of 7466.96 g/mol, XLogP of 95.16, 19 rotatable bonds, 0 hydrogen bond donors, and 53 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[3-([1]benzothiolo[2,3-c]pyridin-3-yl)benzene-4-id-1-yl]-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene;hexakis(iridium);22-(3-isoquinolin-3-ylbenzene-4-id-1-yl)-52,55-diaza-22-azoniatridecacyclo[41.8.4.22,5.211,14.230,33.239,42.16,10.115,19.120,24.125,29.134,38.046,54.049,53]octahexaconta-1(52),2(68),3,5(67),6,8,10(66),11(65),12,14(64),15(63),16,18,20(62),21,23,25,27,29(61),30,32,34(58),35,37,39,41,43(55),44,46(54),47,49(53),50,56,59-tetratriacontaene;hexakis(2-phenylpyridine);15-[3-(4-phenyl-2-pyridinyl)benzene-4-id-1-yl]-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene;15-(2-phenyl-4-pyridinyl)-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene;32-(3-pyridin-2-ylbenzene-4-id-1-yl)-53,58-diazatetradecacyclo[50.2.2.27,54.28,11.212,15.221,24.240,43.244,47.248,51.116,20.125,29.130,34.135,39.04,57]tetraheptaconta-1(54),2,4(57),5,7(58),8(74),9,11(73),12(72),13,15(71),16(70),17,19,21(69),22,24(68),25(67),26,28,30,32,34(66),35,37,39(65),40,42,44,46,48,50,52,55,59,61,63-heptatriacontaene;15-(3-pyridin-2-ylbenzene-4-id-1-yl)-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene is sourced from PubChem (CID 158637962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).