hexakis(iridium);15-[3-(5-methyl-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;hexakis(2-phenylpyridine);bis(32-(2-phenyl-4-pyridinyl)-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-(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;bis(22-(3-pyridin-2-ylbenzene-4-id-1-yl)-52,55-diazatridecacyclo[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)

C487H344Ir6N26O12-12 — CID 159745925

IUPAChexakis(iridium);15-[3-(5-methyl-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;hexakis(2-phenylpyridine);bis(32-(2-phenyl-4-pyridinyl)-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-(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;bis(22-(3-pyridin-2-ylbenzene-4-id-1-yl)-52,55-diazatridecacyclo[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)
SMILESCc1cnc(-c2[c-]ccc(N3CCOCCOCCOc4ccc(cc4)-c4ccc5ccc6ccc(nc6c5n4)-c4ccc(cc4)OCCOCCOCC3)c2)cc1-c1ccccc1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc(-c2cc3cc(c2)-c2cccc(c2)-c2ccc(cc2)-c2cccc(c2)-c2ccc(cc2)-c2ccc4ccc5ccc(nc5c4n2)-c2ccc(cc2)-c2cccc(c2)-c2ccc(cc2)-c2cccc-3c2)cc1-c1ccccn1.[c-]1ccc(-c2cc3cc(c2)-c2cccc(c2)-c2ccc(cc2)-c2cccc(c2)-c2ccc(cc2)-c2ccc4ccc5ccc(nc5c4n2)-c2ccc(cc2)-c2cccc(c2)-c2ccc(cc2)-c2cccc-3c2)cc1-c1ccccn1.[c-]1ccccc1-c1cc(-c2cc3cc(c2)c2cccc(c2)c2ccc(cc2)c2cccc(c2)c2ccc(cc2)c2ccc(cc2)c2ccc4ccc5ccc(nc5c4n2)c2ccc(cc2)c2ccc(cc2)c2ccc(cc2)c2cccc3c2)ccn1.[c-]1ccccc1-c1cc(-c2cc3cc(c2)c2cccc(c2)c2ccc(cc2)c2cccc(c2)c2ccc(cc2)c2ccc(cc2)c2ccc4ccc5ccc(nc5c4n2)c2ccc(cc2)c2ccc(cc2)c2ccc(cc2)c2cccc3c2)ccn1.[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/2C83H52N3.2C77H48N3.C54H51N4O6.C47H45N4O6.6C11H8N.6Ir/c2*1-2-7-64(8-3-1)81-53-75(45-46-84-81)78-51-76-50-77(52-78)74-14-6-12-72(49-74)63-29-27-62(28-30-63)70-10-4-9-69(47-70)60-23-21-57(22-24-60)59-33-37-66(38-34-59)80-44-42-68-40-39-67-41-43-79(85-82(67)83(68)86-80)65-35-31-58(32-36-65)55-17-15-54(16-18-55)56-19-25-61(26-20-56)71-11-5-13-73(76)48-71;2*1-2-41-78-73(18-1)69-17-7-16-68(46-69)72-48-70-47-71(49-72)67-15-6-13-65(45-67)53-25-21-51(22-26-53)61-9-4-11-63(43-61)55-29-33-57(34-30-55)75-40-38-59-36-35-58-37-39-74(79-76(58)77(59)80-75)56-31-27-54(28-32-56)62-10-3-8-60(42-62)50-19-23-52(24-20-50)64-12-5-14-66(70)44-64;1-39-38-55-52(37-49(39)40-6-3-2-4-7-40)45-8-5-9-46(36-45)58-24-26-59-28-30-61-32-34-63-47-18-12-41(13-19-47)50-22-16-43-10-11-44-17-23-51(57-54(44)53(43)56-50)42-14-20-48(21-15-42)64-35-33-62-31-29-60-27-25-58;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;;;;;;/h2*1-7,9-53H;2*1-16,18-49H;2-7,9-23,36-38H,24-35H2,1H3;1-4,6-21,34H,22-33H2;6*1-6,8-9H;;;;;;/q12*-1;;;;;;
InChIKeyKNSMSQKKOICEHI-UHFFFAOYSA-N
MW7905.58 g/mol
LogP119.48
Rot. Bonds19

About hexakis(iridium);15-[3-(5-methyl-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;hexakis(2-phenylpyridine);bis(32-(2-phenyl-4-pyridinyl)-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-(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;bis(22-(3-pyridin-2-ylbenzene-4-id-1-yl)-52,55-diazatridecacyclo[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(iridium);15-[3-(5-methyl-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;hexakis(2-phenylpyridine);bis(32-(2-phenyl-4-pyridinyl)-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-(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;bis(22-(3-pyridin-2-ylbenzene-4-id-1-yl)-52,55-diazatridecacyclo[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) (PubChem CID 159745925) has the molecular formula C487H344Ir6N26O12-12 and a molecular weight of 7905.58 g/mol. Its IUPAC name is hexakis(iridium);15-[3-(5-methyl-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;hexakis(2-phenylpyridine);bis(32-(2-phenyl-4-pyridinyl)-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-(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;bis(22-(3-pyridin-2-ylbenzene-4-id-1-yl)-52,55-diazatridecacyclo[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).

Molecular Properties

Compound Namehexakis(iridium);15-[3-(5-methyl-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;hexakis(2-phenylpyridine);bis(32-(2-phenyl-4-pyridinyl)-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-(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;bis(22-(3-pyridin-2-ylbenzene-4-id-1-yl)-52,55-diazatridecacyclo[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)
PubChem CID159745925
Molecular FormulaC487H344Ir6N26O12-12
Molecular Weight7905.58 g/mol
Exact Mass7904.49
IUPAC Namehexakis(iridium);15-[3-(5-methyl-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;hexakis(2-phenylpyridine);bis(32-(2-phenyl-4-pyridinyl)-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-(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;bis(22-(3-pyridin-2-ylbenzene-4-id-1-yl)-52,55-diazatridecacyclo[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)
SMILESCc1cnc(-c2[c-]ccc(N3CCOCCOCCOc4ccc(cc4)-c4ccc5ccc6ccc(nc6c5n4)-c4ccc(cc4)OCCOCCOCC3)c2)cc1-c1ccccc1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc(-c2cc3cc(c2)-c2cccc(c2)-c2ccc(cc2)-c2cccc(c2)-c2ccc(cc2)-c2ccc4ccc5ccc(nc5c4n2)-c2ccc(cc2)-c2cccc(c2)-c2ccc(cc2)-c2cccc-3c2)cc1-c1ccccn1.[c-]1ccc(-c2cc3cc(c2)-c2cccc(c2)-c2ccc(cc2)-c2cccc(c2)-c2ccc(cc2)-c2ccc4ccc5ccc(nc5c4n2)-c2ccc(cc2)-c2cccc(c2)-c2ccc(cc2)-c2cccc-3c2)cc1-c1ccccn1.[c-]1ccccc1-c1cc(-c2cc3cc(c2)c2cccc(c2)c2ccc(cc2)c2cccc(c2)c2ccc(cc2)c2ccc(cc2)c2ccc4ccc5ccc(nc5c4n2)c2ccc(cc2)c2ccc(cc2)c2ccc(cc2)c2cccc3c2)ccn1.[c-]1ccccc1-c1cc(-c2cc3cc(c2)c2cccc(c2)c2ccc(cc2)c2cccc(c2)c2ccc(cc2)c2ccc(cc2)c2ccc4ccc5ccc(nc5c4n2)c2ccc(cc2)c2ccc(cc2)c2ccc(cc2)c2cccc3c2)ccn1.[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/2C83H52N3.2C77H48N3.C54H51N4O6.C47H45N4O6.6C11H8N.6Ir/c2*1-2-7-64(8-3-1)81-53-75(45-46-84-81)78-51-76-50-77(52-78)74-14-6-12-72(49-74)63-29-27-62(28-30-63)70-10-4-9-69(47-70)60-23-21-57(22-24-60)59-33-37-66(38-34-59)80-44-42-68-40-39-67-41-43-79(85-82(67)83(68)86-80)65-35-31-58(32-36-65)55-17-15-54(16-18-55)56-19-25-61(26-20-56)71-11-5-13-73(76)48-71;2*1-2-41-78-73(18-1)69-17-7-16-68(46-69)72-48-70-47-71(49-72)67-15-6-13-65(45-67)53-25-21-51(22-26-53)61-9-4-11-63(43-61)55-29-33-57(34-30-55)75-40-38-59-36-35-58-37-39-74(79-76(58)77(59)80-75)56-31-27-54(28-32-56)62-10-3-8-60(42-62)50-19-23-52(24-20-50)64-12-5-14-66(70)44-64;1-39-38-55-52(37-49(39)40-6-3-2-4-7-40)45-8-5-9-46(36-45)58-24-26-59-28-30-61-32-34-63-47-18-12-41(13-19-47)50-22-16-43-10-11-44-17-23-51(57-54(44)53(43)56-50)42-14-20-48(21-15-42)64-35-33-62-31-29-60-27-25-58;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;;;;;;/h2*1-7,9-53H;2*1-16,18-49H;2-7,9-23,36-38H,24-35H2,1H3;1-4,6-21,34H,22-33H2;6*1-6,8-9H;;;;;;/q12*-1;;;;;;
InChIKeyKNSMSQKKOICEHI-UHFFFAOYSA-N
XLogP119.48
TPSA426.60 Ų
H-Bond Donors
H-Bond Acceptors38
Rotatable Bonds19
Heavy Atoms531
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5007905.58
LogP ≤ 5119.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1038

Analyze hexakis(iridium);15-[3-(5-methyl-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;hexakis(2-phenylpyridine);bis(32-(2-phenyl-4-pyridinyl)-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-(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;bis(22-(3-pyridin-2-ylbenzene-4-id-1-yl)-52,55-diazatridecacyclo[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) with MolForge

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What is the IUPAC name of hexakis(iridium);15-[3-(5-methyl-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;hexakis(2-phenylpyridine);bis(32-(2-phenyl-4-pyridinyl)-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-(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;bis(22-(3-pyridin-2-ylbenzene-4-id-1-yl)-52,55-diazatridecacyclo[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)?
The IUPAC name of hexakis(iridium);15-[3-(5-methyl-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;hexakis(2-phenylpyridine);bis(32-(2-phenyl-4-pyridinyl)-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-(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;bis(22-(3-pyridin-2-ylbenzene-4-id-1-yl)-52,55-diazatridecacyclo[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) (CID 159745925) is hexakis(iridium);15-[3-(5-methyl-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;hexakis(2-phenylpyridine);bis(32-(2-phenyl-4-pyridinyl)-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-(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;bis(22-(3-pyridin-2-ylbenzene-4-id-1-yl)-52,55-diazatridecacyclo[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).
What is the SMILES notation for hexakis(iridium);15-[3-(5-methyl-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;hexakis(2-phenylpyridine);bis(32-(2-phenyl-4-pyridinyl)-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-(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;bis(22-(3-pyridin-2-ylbenzene-4-id-1-yl)-52,55-diazatridecacyclo[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)?
The canonical SMILES for hexakis(iridium);15-[3-(5-methyl-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;hexakis(2-phenylpyridine);bis(32-(2-phenyl-4-pyridinyl)-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-(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;bis(22-(3-pyridin-2-ylbenzene-4-id-1-yl)-52,55-diazatridecacyclo[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) is Cc1cnc(-c2[c-]ccc(N3CCOCCOCCOc4ccc(cc4)-c4ccc5ccc6ccc(nc6c5n4)-c4ccc(cc4)OCCOCCOCC3)c2)cc1-c1ccccc1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc(-c2cc3cc(c2)-c2cccc(c2)-c2ccc(cc2)-c2cccc(c2)-c2ccc(cc2)-c2ccc4ccc5ccc(nc5c4n2)-c2ccc(cc2)-c2cccc(c2)-c2ccc(cc2)-c2cccc-3c2)cc1-c1ccccn1.[c-]1ccc(-c2cc3cc(c2)-c2cccc(c2)-c2ccc(cc2)-c2cccc(c2)-c2ccc(cc2)-c2ccc4ccc5ccc(nc5c4n2)-c2ccc(cc2)-c2cccc(c2)-c2ccc(cc2)-c2cccc-3c2)cc1-c1ccccn1.[c-]1ccccc1-c1cc(-c2cc3cc(c2)c2cccc(c2)c2ccc(cc2)c2cccc(c2)c2ccc(cc2)c2ccc(cc2)c2ccc4ccc5ccc(nc5c4n2)c2ccc(cc2)c2ccc(cc2)c2ccc(cc2)c2cccc3c2)ccn1.[c-]1ccccc1-c1cc(-c2cc3cc(c2)c2cccc(c2)c2ccc(cc2)c2cccc(c2)c2ccc(cc2)c2ccc(cc2)c2ccc4ccc5ccc(nc5c4n2)c2ccc(cc2)c2ccc(cc2)c2ccc(cc2)c2cccc3c2)ccn1.[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 hexakis(iridium);15-[3-(5-methyl-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;hexakis(2-phenylpyridine);bis(32-(2-phenyl-4-pyridinyl)-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-(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;bis(22-(3-pyridin-2-ylbenzene-4-id-1-yl)-52,55-diazatridecacyclo[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)?
The InChIKey is KNSMSQKKOICEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C83H52N3.2C77H48N3.C54H51N4O6.C47H45N4O6.6C11H8N.6Ir/c2*1-2-7-64(8-3-1)81-53-75(45-46-84-81)78-51-76-50-77(52-78)74-14-6-12-72(49-74)63-29-27-62(28-30-63)70-10-4-9-69(47-70)60-23-21-57(22-24-60)59-33-37-66(38-34-59)80-44-42-68-40-39-67-41-43-79(85-82(67)83(68)86-80)65-35-31-58(32-36-65)55-17-15-54(16-18-55)56-19-25-61(26-20-56)71-11-5-13-73(76)48-71;2*1-2-41-78-73(18-1)69-17-7-16-68(46-69)72-48-70-47-71(49-72)67-15-6-13-65(45-67)53-25-21-51(22-26-53)61-9-4-11-63(43-61)55-29-33-57(34-30-55)75-40-38-59-36-35-58-37-39-74(79-76(58)77(59)80-75)56-31-27-54(28-32-56)62-10-3-8-60(42-62)50-19-23-52(24-20-50)64-12-5-14-66(70)44-64;1-39-38-55-52(37-49(39)40-6-3-2-4-7-40)45-8-5-9-46(36-45)58-24-26-59-28-30-61-32-34-63-47-18-12-41(13-19-47)50-22-16-43-10-11-44-17-23-51(57-54(44)53(43)56-50)42-14-20-48(21-15-42)64-35-33-62-31-29-60-27-25-58;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;;;;;;/h2*1-7,9-53H;2*1-16,18-49H;2-7,9-23,36-38H,24-35H2,1H3;1-4,6-21,34H,22-33H2;6*1-6,8-9H;;;;;;/q12*-1;;;;;;.
What are the key properties of hexakis(iridium);15-[3-(5-methyl-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;hexakis(2-phenylpyridine);bis(32-(2-phenyl-4-pyridinyl)-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-(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;bis(22-(3-pyridin-2-ylbenzene-4-id-1-yl)-52,55-diazatridecacyclo[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(iridium);15-[3-(5-methyl-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;hexakis(2-phenylpyridine);bis(32-(2-phenyl-4-pyridinyl)-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-(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;bis(22-(3-pyridin-2-ylbenzene-4-id-1-yl)-52,55-diazatridecacyclo[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) has a molecular weight of 7905.58 g/mol, XLogP of 119.48, 19 rotatable bonds, 0 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(iridium);15-[3-(5-methyl-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;hexakis(2-phenylpyridine);bis(32-(2-phenyl-4-pyridinyl)-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-(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;bis(22-(3-pyridin-2-ylbenzene-4-id-1-yl)-52,55-diazatridecacyclo[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) is sourced from PubChem (CID 159745925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).