14-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-(4-diphenylphosphorylphenyl)-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-(4-phenanthren-9-ylphenyl)-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene

C220H134N9OPS5 — CID 159475691

About 14-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-(4-diphenylphosphorylphenyl)-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-(4-phenanthren-9-ylphenyl)-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene

14-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-(4-diphenylphosphorylphenyl)-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-(4-phenanthren-9-ylphenyl)-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene (PubChem CID 159475691) has the molecular formula C220H134N9OPS5 and a molecular weight of 3110.86 g/mol. Its IUPAC name is 14-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-(4-diphenylphosphorylphenyl)-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-(4-phenanthren-9-ylphenyl)-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 14-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-(4-diphenylphosphorylphenyl)-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-(4-phenanthren-9-ylphenyl)-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
• PubChem CID: 159475691
• Molecular Formula: C220H134N9OPS5
• Molecular Weight: 3110.86 g/mol
• Exact Mass: 3107.91
• IUPAC Name: 14-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-(4-diphenylphosphorylphenyl)-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-(4-phenanthren-9-ylphenyl)-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
• SMILES: O=P(c1ccccc1)(c1ccccc1)c1ccc(-c2nc3ccccc3c3c2ccc2c4ccccc4sc23)cc1.c1ccc(-n2c(-c3ccc(-c4ccc(-c5nc6ccccc6c6c5ccc5c7ccccc7sc56)cc4)cc3)nc3ccccc32)cc1.c1ccc2c(c1)cc(-c1ccc(-c3nc4ccccc4c4c3ccc3c5ccccc5sc34)cc1)c1ccccc12.c1ccc2c(c1)nc(-c1ccc(-c3cc(-n4c5ccccc5c5ccccc54)cc(-n4c5ccccc5c5ccccc54)c3)cc1)c1ccc3c4ccccc4sc3c12.c1ccc2cc(-c3ccc4cc(-c5ccc(-c6nc7ccccc7c7c6ccc6c8ccccc8sc67)cc5)ccc4c3)ccc2c1
• InChI: InChI=1S/C55H33N3S.C45H27NS.C44H27N3S.C39H23NS.C37H24NOPS/c1-7-19-47-45(18-1)53-46(30-29-44-43-17-6-12-24-52(43)59-55(44)53)54(56-47)35-27-25-34(26-28-35)36-31-37(57-48-20-8-2-13-39(48)40-14-3-9-21-49(40)57)33-38(32-36)58-50-22-10-4-15-41(50)42-16-5-11-23-51(42)58;1-2-8-31-25-33(18-15-28(31)7-1)36-22-21-34-26-32(19-20-35(34)27-36)29-13-16-30(17-14-29)44-40-24-23-38-37-9-4-6-12-42(37)47-45(38)43(40)39-10-3-5-11-41(39)46-44;1-2-10-32(11-3-1)47-39-16-8-7-15-38(39)46-44(47)31-24-20-29(21-25-31)28-18-22-30(23-19-28)42-36-27-26-34-33-12-5-9-17-40(33)48-43(34)41(36)35-13-4-6-14-37(35)45-42;1-2-10-27-26(9-1)23-34(29-12-4-3-11-28(27)29)24-17-19-25(20-18-24)38-33-22-21-31-30-13-6-8-16-36(30)41-39(31)37(33)32-14-5-7-15-35(32)40-38;39-40(26-11-3-1-4-12-26,27-13-5-2-6-14-27)28-21-19-25(20-22-28)36-32-24-23-30-29-15-8-10-18-34(29)41-37(30)35(32)31-16-7-9-17-33(31)38-36/h1-33H;1-27H;1-27H;1-23H;1-24H
• InChIKey: LWIUVXKGRQPMTG-UHFFFAOYSA-N
• XLogP: 60.90
• TPSA: 109.20 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 236
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3110.86
LogP ≤ 5	60.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 14-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-(4-diphenylphosphorylphenyl)-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-(4-phenanthren-9-ylphenyl)-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?

The IUPAC name of 14-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-(4-diphenylphosphorylphenyl)-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-(4-phenanthren-9-ylphenyl)-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene (CID 159475691) is 14-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-(4-diphenylphosphorylphenyl)-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-(4-phenanthren-9-ylphenyl)-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene.

What is the SMILES notation for 14-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-(4-diphenylphosphorylphenyl)-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-(4-phenanthren-9-ylphenyl)-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?

The canonical SMILES for 14-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-(4-diphenylphosphorylphenyl)-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-(4-phenanthren-9-ylphenyl)-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene is O=P(c1ccccc1)(c1ccccc1)c1ccc(-c2nc3ccccc3c3c2ccc2c4ccccc4sc23)cc1.c1ccc(-n2c(-c3ccc(-c4ccc(-c5nc6ccccc6c6c5ccc5c7ccccc7sc56)cc4)cc3)nc3ccccc32)cc1.c1ccc2c(c1)cc(-c1ccc(-c3nc4ccccc4c4c3ccc3c5ccccc5sc34)cc1)c1ccccc12.c1ccc2c(c1)nc(-c1ccc(-c3cc(-n4c5ccccc5c5ccccc54)cc(-n4c5ccccc5c5ccccc54)c3)cc1)c1ccc3c4ccccc4sc3c12.c1ccc2cc(-c3ccc4cc(-c5ccc(-c6nc7ccccc7c7c6ccc6c8ccccc8sc67)cc5)ccc4c3)ccc2c1.

What is the InChIKey of 14-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-(4-diphenylphosphorylphenyl)-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-(4-phenanthren-9-ylphenyl)-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?

The InChIKey is LWIUVXKGRQPMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H33N3S.C45H27NS.C44H27N3S.C39H23NS.C37H24NOPS/c1-7-19-47-45(18-1)53-46(30-29-44-43-17-6-12-24-52(43)59-55(44)53)54(56-47)35-27-25-34(26-28-35)36-31-37(57-48-20-8-2-13-39(48)40-14-3-9-21-49(40)57)33-38(32-36)58-50-22-10-4-15-41(50)42-16-5-11-23-51(42)58;1-2-8-31-25-33(18-15-28(31)7-1)36-22-21-34-26-32(19-20-35(34)27-36)29-13-16-30(17-14-29)44-40-24-23-38-37-9-4-6-12-42(37)47-45(38)43(40)39-10-3-5-11-41(39)46-44;1-2-10-32(11-3-1)47-39-16-8-7-15-38(39)46-44(47)31-24-20-29(21-25-31)28-18-22-30(23-19-28)42-36-27-26-34-33-12-5-9-17-40(33)48-43(34)41(36)35-13-4-6-14-37(35)45-42;1-2-10-27-26(9-1)23-34(29-12-4-3-11-28(27)29)24-17-19-25(20-18-24)38-33-22-21-31-30-13-6-8-16-36(30)41-39(31)37(33)32-14-5-7-15-35(32)40-38;39-40(26-11-3-1-4-12-26,27-13-5-2-6-14-27)28-21-19-25(20-22-28)36-32-24-23-30-29-15-8-10-18-34(29)41-37(30)35(32)31-16-7-9-17-33(31)38-36/h1-33H;1-27H;1-27H;1-23H;1-24H.

What are the key properties of 14-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-(4-diphenylphosphorylphenyl)-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-(4-phenanthren-9-ylphenyl)-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?

14-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-(4-diphenylphosphorylphenyl)-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-(4-phenanthren-9-ylphenyl)-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene has a molecular weight of 3110.86 g/mol, XLogP of 60.90, 17 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-(4-diphenylphosphorylphenyl)-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-(4-phenanthren-9-ylphenyl)-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene is sourced from PubChem (CID 159475691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).