5-[9,9-dimethyl-7-(3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-22-yl)fluoren-2-yl]-28-oxa-5-azaheptacyclo[15.11.0.02,14.04,12.06,11.018,27.019,24]octacosa-1(17),2,4(12),6,8,10,13,15,18(27),19,21,23,25-tridecaene;5-[7-(3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-22-yl)dibenzofuran-3-yl]-28-oxa-5-azaheptacyclo[15.11.0.02,14.04,12.06,11.018,27.019,24]octacosa-1(17),2,4(12),6,8,10,13,15,18(27),19,21,23,25-tridecaene;22-[4-(3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-22-yl)phenyl]-3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene;5-[4-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-28-oxa-5-azaheptacyclo[15.11.0.02,14.04,12.06,11.018,27.019,24]octacosa-1(17),2,4(12),6,8,10,13,15,18(27),19,21,23,25-tridecaene

C221H125N9O8S — CID 158874616

IUPAC5-[9,9-dimethyl-7-(3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-22-yl)fluoren-2-yl]-28-oxa-5-azaheptacyclo[15.11.0.02,14.04,12.06,11.018,27.019,24]octacosa-1(17),2,4(12),6,8,10,13,15,18(27),19,21,23,25-tridecaene;5-[7-(3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-22-yl)dibenzofuran-3-yl]-28-oxa-5-azaheptacyclo[15.11.0.02,14.04,12.06,11.018,27.019,24]octacosa-1(17),2,4(12),6,8,10,13,15,18(27),19,21,23,25-tridecaene;22-[4-(3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-22-yl)phenyl]-3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene;5-[4-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-28-oxa-5-azaheptacyclo[15.11.0.02,14.04,12.06,11.018,27.019,24]octacosa-1(17),2,4(12),6,8,10,13,15,18(27),19,21,23,25-tridecaene
SMILESCC1(C)c2cc(-n3c4ccccc4c4cc5ccc6c7ccccc7oc6c5cc43)ccc2-c2ccc(-n3c4ccccc4c4cc5ccc6c(oc7ccc8ccccc8c76)c5cc43)cc21.c1ccc(-c2nc(-c3ccc(-n4c5ccccc5c5cc6ccc7c(oc8ccc9ccccc9c87)c6cc54)cc3)c3c(n2)sc2ccccc23)cc1.c1ccc2c(c1)ccc1oc3c4cc5c(cc4ccc3c12)c1ccccc1n5-c1ccc2c(c1)oc1cc(-n3c4ccccc4c4cc5ccc6c7ccccc7oc6c5cc43)ccc12.c1ccc2c(c1)oc1c3cc4c(cc3ccc21)c1ccccc1n4-c1ccc(-n2c3ccccc3c3cc4ccc5c6ccccc6oc5c4cc32)cc1
InChIInChI=1S/C63H38N2O2.C60H32N2O3.C50H28N2O2.C48H27N3OS/c1-63(2)52-31-38(64-54-16-8-5-13-43(54)50-29-36-19-24-46-45-15-7-10-18-58(45)66-61(46)48(36)33-56(50)64)22-26-41(52)42-27-23-39(32-53(42)63)65-55-17-9-6-14-44(55)51-30-37-20-25-47-60-40-12-4-3-11-35(40)21-28-59(60)67-62(47)49(37)34-57(51)65;1-2-10-38-33(9-1)19-26-55-58(38)45-23-18-35-28-49-40-12-4-7-15-51(40)62(53(49)32-47(35)60(45)65-55)37-21-25-43-42-24-20-36(29-56(42)63-57(43)30-37)61-50-14-6-3-11-39(50)48-27-34-17-22-44-41-13-5-8-16-54(41)64-59(44)46(34)31-52(48)61;1-5-13-43-33(9-1)41-25-29-17-23-37-35-11-3-7-15-47(35)53-49(37)39(29)27-45(41)51(43)31-19-21-32(22-20-31)52-44-14-6-2-10-34(44)42-26-30-18-24-38-36-12-4-8-16-48(36)54-50(38)40(30)28-46(42)52;1-2-11-30(12-3-1)47-49-45(44-35-15-7-9-17-42(35)53-48(44)50-47)29-18-22-32(23-19-29)51-39-16-8-6-14-34(39)38-26-31-20-24-36-43-33-13-5-4-10-28(33)21-25-41(43)52-46(36)37(31)27-40(38)51/h3-34H,1-2H3;1-32H;1-28H;1-27H
InChIKeyJCGWBPWUBSQWLU-UHFFFAOYSA-N
MW3066.55 g/mol
LogP61.95
Rot. Bonds9

About 5-[9,9-dimethyl-7-(3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-22-yl)fluoren-2-yl]-28-oxa-5-azaheptacyclo[15.11.0.02,14.04,12.06,11.018,27.019,24]octacosa-1(17),2,4(12),6,8,10,13,15,18(27),19,21,23,25-tridecaene;5-[7-(3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-22-yl)dibenzofuran-3-yl]-28-oxa-5-azaheptacyclo[15.11.0.02,14.04,12.06,11.018,27.019,24]octacosa-1(17),2,4(12),6,8,10,13,15,18(27),19,21,23,25-tridecaene;22-[4-(3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-22-yl)phenyl]-3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene;5-[4-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-28-oxa-5-azaheptacyclo[15.11.0.02,14.04,12.06,11.018,27.019,24]octacosa-1(17),2,4(12),6,8,10,13,15,18(27),19,21,23,25-tridecaene

5-[9,9-dimethyl-7-(3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-22-yl)fluoren-2-yl]-28-oxa-5-azaheptacyclo[15.11.0.02,14.04,12.06,11.018,27.019,24]octacosa-1(17),2,4(12),6,8,10,13,15,18(27),19,21,23,25-tridecaene;5-[7-(3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-22-yl)dibenzofuran-3-yl]-28-oxa-5-azaheptacyclo[15.11.0.02,14.04,12.06,11.018,27.019,24]octacosa-1(17),2,4(12),6,8,10,13,15,18(27),19,21,23,25-tridecaene;22-[4-(3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-22-yl)phenyl]-3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene;5-[4-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-28-oxa-5-azaheptacyclo[15.11.0.02,14.04,12.06,11.018,27.019,24]octacosa-1(17),2,4(12),6,8,10,13,15,18(27),19,21,23,25-tridecaene (PubChem CID 158874616) has the molecular formula C221H125N9O8S and a molecular weight of 3066.55 g/mol. Its IUPAC name is 5-[9,9-dimethyl-7-(3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-22-yl)fluoren-2-yl]-28-oxa-5-azaheptacyclo[15.11.0.02,14.04,12.06,11.018,27.019,24]octacosa-1(17),2,4(12),6,8,10,13,15,18(27),19,21,23,25-tridecaene;5-[7-(3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-22-yl)dibenzofuran-3-yl]-28-oxa-5-azaheptacyclo[15.11.0.02,14.04,12.06,11.018,27.019,24]octacosa-1(17),2,4(12),6,8,10,13,15,18(27),19,21,23,25-tridecaene;22-[4-(3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-22-yl)phenyl]-3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene;5-[4-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-28-oxa-5-azaheptacyclo[15.11.0.02,14.04,12.06,11.018,27.019,24]octacosa-1(17),2,4(12),6,8,10,13,15,18(27),19,21,23,25-tridecaene.

Molecular Properties

Compound Name5-[9,9-dimethyl-7-(3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-22-yl)fluoren-2-yl]-28-oxa-5-azaheptacyclo[15.11.0.02,14.04,12.06,11.018,27.019,24]octacosa-1(17),2,4(12),6,8,10,13,15,18(27),19,21,23,25-tridecaene;5-[7-(3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-22-yl)dibenzofuran-3-yl]-28-oxa-5-azaheptacyclo[15.11.0.02,14.04,12.06,11.018,27.019,24]octacosa-1(17),2,4(12),6,8,10,13,15,18(27),19,21,23,25-tridecaene;22-[4-(3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-22-yl)phenyl]-3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene;5-[4-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-28-oxa-5-azaheptacyclo[15.11.0.02,14.04,12.06,11.018,27.019,24]octacosa-1(17),2,4(12),6,8,10,13,15,18(27),19,21,23,25-tridecaene
PubChem CID158874616
Molecular FormulaC221H125N9O8S
Molecular Weight3066.55 g/mol
Exact Mass3063.94
IUPAC Name5-[9,9-dimethyl-7-(3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-22-yl)fluoren-2-yl]-28-oxa-5-azaheptacyclo[15.11.0.02,14.04,12.06,11.018,27.019,24]octacosa-1(17),2,4(12),6,8,10,13,15,18(27),19,21,23,25-tridecaene;5-[7-(3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-22-yl)dibenzofuran-3-yl]-28-oxa-5-azaheptacyclo[15.11.0.02,14.04,12.06,11.018,27.019,24]octacosa-1(17),2,4(12),6,8,10,13,15,18(27),19,21,23,25-tridecaene;22-[4-(3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-22-yl)phenyl]-3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene;5-[4-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-28-oxa-5-azaheptacyclo[15.11.0.02,14.04,12.06,11.018,27.019,24]octacosa-1(17),2,4(12),6,8,10,13,15,18(27),19,21,23,25-tridecaene
SMILESCC1(C)c2cc(-n3c4ccccc4c4cc5ccc6c7ccccc7oc6c5cc43)ccc2-c2ccc(-n3c4ccccc4c4cc5ccc6c(oc7ccc8ccccc8c76)c5cc43)cc21.c1ccc(-c2nc(-c3ccc(-n4c5ccccc5c5cc6ccc7c(oc8ccc9ccccc9c87)c6cc54)cc3)c3c(n2)sc2ccccc23)cc1.c1ccc2c(c1)ccc1oc3c4cc5c(cc4ccc3c12)c1ccccc1n5-c1ccc2c(c1)oc1cc(-n3c4ccccc4c4cc5ccc6c7ccccc7oc6c5cc43)ccc12.c1ccc2c(c1)oc1c3cc4c(cc3ccc21)c1ccccc1n4-c1ccc(-n2c3ccccc3c3cc4ccc5c6ccccc6oc5c4cc32)cc1
InChIInChI=1S/C63H38N2O2.C60H32N2O3.C50H28N2O2.C48H27N3OS/c1-63(2)52-31-38(64-54-16-8-5-13-43(54)50-29-36-19-24-46-45-15-7-10-18-58(45)66-61(46)48(36)33-56(50)64)22-26-41(52)42-27-23-39(32-53(42)63)65-55-17-9-6-14-44(55)51-30-37-20-25-47-60-40-12-4-3-11-35(40)21-28-59(60)67-62(47)49(37)34-57(51)65;1-2-10-38-33(9-1)19-26-55-58(38)45-23-18-35-28-49-40-12-4-7-15-51(40)62(53(49)32-47(35)60(45)65-55)37-21-25-43-42-24-20-36(29-56(42)63-57(43)30-37)61-50-14-6-3-11-39(50)48-27-34-17-22-44-41-13-5-8-16-54(41)64-59(44)46(34)31-52(48)61;1-5-13-43-33(9-1)41-25-29-17-23-37-35-11-3-7-15-47(35)53-49(37)39(29)27-45(41)51(43)31-19-21-32(22-20-31)52-44-14-6-2-10-34(44)42-26-30-18-24-38-36-12-4-8-16-48(36)54-50(38)40(30)28-46(42)52;1-2-11-30(12-3-1)47-49-45(44-35-15-7-9-17-42(35)53-48(44)50-47)29-18-22-32(23-19-29)51-39-16-8-6-14-34(39)38-26-31-20-24-36-43-33-13-5-4-10-28(33)21-25-41(43)52-46(36)37(31)27-40(38)51/h3-34H,1-2H3;1-32H;1-28H;1-27H
InChIKeyJCGWBPWUBSQWLU-UHFFFAOYSA-N
XLogP61.95
TPSA165.41 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds9
Heavy Atoms239
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003066.55
LogP ≤ 561.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Analyze 5-[9,9-dimethyl-7-(3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-22-yl)fluoren-2-yl]-28-oxa-5-azaheptacyclo[15.11.0.02,14.04,12.06,11.018,27.019,24]octacosa-1(17),2,4(12),6,8,10,13,15,18(27),19,21,23,25-tridecaene;5-[7-(3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-22-yl)dibenzofuran-3-yl]-28-oxa-5-azaheptacyclo[15.11.0.02,14.04,12.06,11.018,27.019,24]octacosa-1(17),2,4(12),6,8,10,13,15,18(27),19,21,23,25-tridecaene;22-[4-(3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-22-yl)phenyl]-3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene;5-[4-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-28-oxa-5-azaheptacyclo[15.11.0.02,14.04,12.06,11.018,27.019,24]octacosa-1(17),2,4(12),6,8,10,13,15,18(27),19,21,23,25-tridecaene with MolForge

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Related Compounds

12-[4-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-a]carbazole
CID 130334115
12-[3-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]-[1]benzofuro[2,3-a]carbazole
CID 130333532
9-[6-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-9-yl]carbazole;9-[6-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-9-yl]carbazole;9-[6-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]naphtho[1,2-b][1]benzofuran-8-yl]carbazole
CID 167656369
2-[8-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 146491398
5-[3-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-9-yl]benzo[b]carbazole
CID 163791051
4-[4-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-2-phenyl-[1]benzothiolo[2,3-d]pyrimidine;14-[3-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;14-[3-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 162102241
7-[4-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]phenyl]benzo[c]carbazole;3-(3-phenylphenyl)-5-(4-phenylquinazolin-2-yl)-[1]benzofuro[3,2-c]carbazole;5-[4-(4-phenylphenyl)quinazolin-2-yl]-[1]benzothiolo[3,2-c]carbazole
CID 158126193
12-[3-(5,5-dimethyl-4-phenylindeno[1,2-d]pyrimidin-2-yl)phenyl]-[1]benzofuro[2,3-a]carbazole;12-[3-(5,5-dimethyl-4-phenylindeno[1,2-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole;11-[4-(5,5-dimethyl-4-phenylindeno[1,2-d]pyrimidin-2-yl)phenyl]-12,12-dimethylindeno[2,1-a]carbazole
CID 158900614
11-[6-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-[1]benzofuro[3,2-b]carbazole;11-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-[1]benzothiolo[3,2-b]carbazole;5-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-11,11-dimethylindeno[1,2-b]carbazole
CID 161432875
2-[9-[9,9-dimethyl-7-(4-phenylpyrimidin-2-yl)fluoren-2-yl]carbazol-3-yl]-5-phenyl-[1]benzofuro[3,2-c]carbazole;2-[9-[4-[4-(4-naphthalen-2-ylphenyl)quinazolin-2-yl]phenyl]carbazol-3-yl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole
CID 158659410
9-[9-[9-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-2-yl]dibenzofuran-3-yl]carbazole
CID 165166763
5-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-3-naphtho[1,2-b][1]benzothiol-6-ylphenyl]benzo[b]carbazole
CID 155430876

Frequently Asked Questions

What is the IUPAC name of 5-[9,9-dimethyl-7-(3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-22-yl)fluoren-2-yl]-28-oxa-5-azaheptacyclo[15.11.0.02,14.04,12.06,11.018,27.019,24]octacosa-1(17),2,4(12),6,8,10,13,15,18(27),19,21,23,25-tridecaene;5-[7-(3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-22-yl)dibenzofuran-3-yl]-28-oxa-5-azaheptacyclo[15.11.0.02,14.04,12.06,11.018,27.019,24]octacosa-1(17),2,4(12),6,8,10,13,15,18(27),19,21,23,25-tridecaene;22-[4-(3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-22-yl)phenyl]-3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene;5-[4-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-28-oxa-5-azaheptacyclo[15.11.0.02,14.04,12.06,11.018,27.019,24]octacosa-1(17),2,4(12),6,8,10,13,15,18(27),19,21,23,25-tridecaene?
The IUPAC name of 5-[9,9-dimethyl-7-(3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-22-yl)fluoren-2-yl]-28-oxa-5-azaheptacyclo[15.11.0.02,14.04,12.06,11.018,27.019,24]octacosa-1(17),2,4(12),6,8,10,13,15,18(27),19,21,23,25-tridecaene;5-[7-(3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-22-yl)dibenzofuran-3-yl]-28-oxa-5-azaheptacyclo[15.11.0.02,14.04,12.06,11.018,27.019,24]octacosa-1(17),2,4(12),6,8,10,13,15,18(27),19,21,23,25-tridecaene;22-[4-(3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-22-yl)phenyl]-3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene;5-[4-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-28-oxa-5-azaheptacyclo[15.11.0.02,14.04,12.06,11.018,27.019,24]octacosa-1(17),2,4(12),6,8,10,13,15,18(27),19,21,23,25-tridecaene (CID 158874616) is 5-[9,9-dimethyl-7-(3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-22-yl)fluoren-2-yl]-28-oxa-5-azaheptacyclo[15.11.0.02,14.04,12.06,11.018,27.019,24]octacosa-1(17),2,4(12),6,8,10,13,15,18(27),19,21,23,25-tridecaene;5-[7-(3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-22-yl)dibenzofuran-3-yl]-28-oxa-5-azaheptacyclo[15.11.0.02,14.04,12.06,11.018,27.019,24]octacosa-1(17),2,4(12),6,8,10,13,15,18(27),19,21,23,25-tridecaene;22-[4-(3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-22-yl)phenyl]-3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene;5-[4-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-28-oxa-5-azaheptacyclo[15.11.0.02,14.04,12.06,11.018,27.019,24]octacosa-1(17),2,4(12),6,8,10,13,15,18(27),19,21,23,25-tridecaene.
What is the SMILES notation for 5-[9,9-dimethyl-7-(3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-22-yl)fluoren-2-yl]-28-oxa-5-azaheptacyclo[15.11.0.02,14.04,12.06,11.018,27.019,24]octacosa-1(17),2,4(12),6,8,10,13,15,18(27),19,21,23,25-tridecaene;5-[7-(3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-22-yl)dibenzofuran-3-yl]-28-oxa-5-azaheptacyclo[15.11.0.02,14.04,12.06,11.018,27.019,24]octacosa-1(17),2,4(12),6,8,10,13,15,18(27),19,21,23,25-tridecaene;22-[4-(3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-22-yl)phenyl]-3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene;5-[4-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-28-oxa-5-azaheptacyclo[15.11.0.02,14.04,12.06,11.018,27.019,24]octacosa-1(17),2,4(12),6,8,10,13,15,18(27),19,21,23,25-tridecaene?
The canonical SMILES for 5-[9,9-dimethyl-7-(3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-22-yl)fluoren-2-yl]-28-oxa-5-azaheptacyclo[15.11.0.02,14.04,12.06,11.018,27.019,24]octacosa-1(17),2,4(12),6,8,10,13,15,18(27),19,21,23,25-tridecaene;5-[7-(3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-22-yl)dibenzofuran-3-yl]-28-oxa-5-azaheptacyclo[15.11.0.02,14.04,12.06,11.018,27.019,24]octacosa-1(17),2,4(12),6,8,10,13,15,18(27),19,21,23,25-tridecaene;22-[4-(3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-22-yl)phenyl]-3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene;5-[4-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-28-oxa-5-azaheptacyclo[15.11.0.02,14.04,12.06,11.018,27.019,24]octacosa-1(17),2,4(12),6,8,10,13,15,18(27),19,21,23,25-tridecaene is CC1(C)c2cc(-n3c4ccccc4c4cc5ccc6c7ccccc7oc6c5cc43)ccc2-c2ccc(-n3c4ccccc4c4cc5ccc6c(oc7ccc8ccccc8c76)c5cc43)cc21.c1ccc(-c2nc(-c3ccc(-n4c5ccccc5c5cc6ccc7c(oc8ccc9ccccc9c87)c6cc54)cc3)c3c(n2)sc2ccccc23)cc1.c1ccc2c(c1)ccc1oc3c4cc5c(cc4ccc3c12)c1ccccc1n5-c1ccc2c(c1)oc1cc(-n3c4ccccc4c4cc5ccc6c7ccccc7oc6c5cc43)ccc12.c1ccc2c(c1)oc1c3cc4c(cc3ccc21)c1ccccc1n4-c1ccc(-n2c3ccccc3c3cc4ccc5c6ccccc6oc5c4cc32)cc1.
What is the InChIKey of 5-[9,9-dimethyl-7-(3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-22-yl)fluoren-2-yl]-28-oxa-5-azaheptacyclo[15.11.0.02,14.04,12.06,11.018,27.019,24]octacosa-1(17),2,4(12),6,8,10,13,15,18(27),19,21,23,25-tridecaene;5-[7-(3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-22-yl)dibenzofuran-3-yl]-28-oxa-5-azaheptacyclo[15.11.0.02,14.04,12.06,11.018,27.019,24]octacosa-1(17),2,4(12),6,8,10,13,15,18(27),19,21,23,25-tridecaene;22-[4-(3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-22-yl)phenyl]-3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene;5-[4-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-28-oxa-5-azaheptacyclo[15.11.0.02,14.04,12.06,11.018,27.019,24]octacosa-1(17),2,4(12),6,8,10,13,15,18(27),19,21,23,25-tridecaene?
The InChIKey is JCGWBPWUBSQWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H38N2O2.C60H32N2O3.C50H28N2O2.C48H27N3OS/c1-63(2)52-31-38(64-54-16-8-5-13-43(54)50-29-36-19-24-46-45-15-7-10-18-58(45)66-61(46)48(36)33-56(50)64)22-26-41(52)42-27-23-39(32-53(42)63)65-55-17-9-6-14-44(55)51-30-37-20-25-47-60-40-12-4-3-11-35(40)21-28-59(60)67-62(47)49(37)34-57(51)65;1-2-10-38-33(9-1)19-26-55-58(38)45-23-18-35-28-49-40-12-4-7-15-51(40)62(53(49)32-47(35)60(45)65-55)37-21-25-43-42-24-20-36(29-56(42)63-57(43)30-37)61-50-14-6-3-11-39(50)48-27-34-17-22-44-41-13-5-8-16-54(41)64-59(44)46(34)31-52(48)61;1-5-13-43-33(9-1)41-25-29-17-23-37-35-11-3-7-15-47(35)53-49(37)39(29)27-45(41)51(43)31-19-21-32(22-20-31)52-44-14-6-2-10-34(44)42-26-30-18-24-38-36-12-4-8-16-48(36)54-50(38)40(30)28-46(42)52;1-2-11-30(12-3-1)47-49-45(44-35-15-7-9-17-42(35)53-48(44)50-47)29-18-22-32(23-19-29)51-39-16-8-6-14-34(39)38-26-31-20-24-36-43-33-13-5-4-10-28(33)21-25-41(43)52-46(36)37(31)27-40(38)51/h3-34H,1-2H3;1-32H;1-28H;1-27H.
What are the key properties of 5-[9,9-dimethyl-7-(3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-22-yl)fluoren-2-yl]-28-oxa-5-azaheptacyclo[15.11.0.02,14.04,12.06,11.018,27.019,24]octacosa-1(17),2,4(12),6,8,10,13,15,18(27),19,21,23,25-tridecaene;5-[7-(3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-22-yl)dibenzofuran-3-yl]-28-oxa-5-azaheptacyclo[15.11.0.02,14.04,12.06,11.018,27.019,24]octacosa-1(17),2,4(12),6,8,10,13,15,18(27),19,21,23,25-tridecaene;22-[4-(3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-22-yl)phenyl]-3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene;5-[4-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-28-oxa-5-azaheptacyclo[15.11.0.02,14.04,12.06,11.018,27.019,24]octacosa-1(17),2,4(12),6,8,10,13,15,18(27),19,21,23,25-tridecaene?
5-[9,9-dimethyl-7-(3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-22-yl)fluoren-2-yl]-28-oxa-5-azaheptacyclo[15.11.0.02,14.04,12.06,11.018,27.019,24]octacosa-1(17),2,4(12),6,8,10,13,15,18(27),19,21,23,25-tridecaene;5-[7-(3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-22-yl)dibenzofuran-3-yl]-28-oxa-5-azaheptacyclo[15.11.0.02,14.04,12.06,11.018,27.019,24]octacosa-1(17),2,4(12),6,8,10,13,15,18(27),19,21,23,25-tridecaene;22-[4-(3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-22-yl)phenyl]-3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene;5-[4-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-28-oxa-5-azaheptacyclo[15.11.0.02,14.04,12.06,11.018,27.019,24]octacosa-1(17),2,4(12),6,8,10,13,15,18(27),19,21,23,25-tridecaene has a molecular weight of 3066.55 g/mol, XLogP of 61.95, 9 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[9,9-dimethyl-7-(3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-22-yl)fluoren-2-yl]-28-oxa-5-azaheptacyclo[15.11.0.02,14.04,12.06,11.018,27.019,24]octacosa-1(17),2,4(12),6,8,10,13,15,18(27),19,21,23,25-tridecaene;5-[7-(3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-22-yl)dibenzofuran-3-yl]-28-oxa-5-azaheptacyclo[15.11.0.02,14.04,12.06,11.018,27.019,24]octacosa-1(17),2,4(12),6,8,10,13,15,18(27),19,21,23,25-tridecaene;22-[4-(3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-22-yl)phenyl]-3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene;5-[4-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-28-oxa-5-azaheptacyclo[15.11.0.02,14.04,12.06,11.018,27.019,24]octacosa-1(17),2,4(12),6,8,10,13,15,18(27),19,21,23,25-tridecaene is sourced from PubChem (CID 158874616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).