N,N-bis(4-phenylphenyl)-3-(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-decaen-14-yl)aniline;14-[3-[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-[3-(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-(3-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-[3-[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

C232H142N10S5 — CID 159936747

About N,N-bis(4-phenylphenyl)-3-(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-decaen-14-yl)aniline;14-[3-[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-[3-(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-(3-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-[3-[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

N,N-bis(4-phenylphenyl)-3-(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-decaen-14-yl)aniline;14-[3-[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-[3-(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-(3-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-[3-[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 159936747) has the molecular formula C232H142N10S5 and a molecular weight of 3230.09 g/mol. Its IUPAC name is N,N-bis(4-phenylphenyl)-3-(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-decaen-14-yl)aniline;14-[3-[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-[3-(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-(3-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-[3-[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: N,N-bis(4-phenylphenyl)-3-(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-decaen-14-yl)aniline;14-[3-[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-[3-(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-(3-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-[3-[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: 159936747
• Molecular Formula: C232H142N10S5
• Molecular Weight: 3230.09 g/mol
• Exact Mass: 3227.00
• IUPAC Name: N,N-bis(4-phenylphenyl)-3-(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-decaen-14-yl)aniline;14-[3-[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-[3-(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-(3-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-[3-[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: c1cc(-c2cc(-n3c4ccccc4c4ccccc43)cc(-n3c4ccccc4c4ccccc43)c2)cc(-c2nc3ccccc3c3c2ccc2c4ccccc4sc23)c1.c1cc(-c2cc3ccccc3c3ccccc23)cc(-c2nc3ccccc3c3c2ccc2c4ccccc4sc23)c1.c1cc(-c2ccc3cc(-c4ccc5ccccc5c4)ccc3c2)cc(-c2nc3ccccc3c3c2ccc2c4ccccc4sc23)c1.c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cccc(-c4nc5ccccc5c5c4ccc4c6ccccc6sc45)c3)cc2)cc1.c1ccc(-n2c(-c3ccc(-c4cccc(-c5nc6ccccc6c6c5ccc5c7ccccc7sc56)c4)cc3)nc3ccccc32)cc1
• InChI: InChI=1S/C55H33N3S.C49H32N2S.C45H27NS.C44H27N3S.C39H23NS/c1-7-22-47-45(21-1)53-46(29-28-44-43-20-6-12-27-52(43)59-55(44)53)54(56-47)35-15-13-14-34(30-35)36-31-37(57-48-23-8-2-16-39(48)40-17-3-9-24-49(40)57)33-38(32-36)58-50-25-10-4-18-41(50)42-19-5-11-26-51(42)58;1-3-12-33(13-4-1)35-22-26-38(27-23-35)51(39-28-24-36(25-29-39)34-14-5-2-6-15-34)40-17-11-16-37(32-40)48-44-31-30-42-41-18-8-10-21-46(41)52-49(42)47(44)43-19-7-9-20-45(43)50-48;1-2-9-29-24-32(17-16-28(29)8-1)34-21-20-33-25-31(18-19-35(33)26-34)30-10-7-11-36(27-30)44-40-23-22-38-37-12-4-6-15-42(37)47-45(38)43(40)39-13-3-5-14-41(39)46-44;1-2-13-32(14-3-1)47-39-19-8-7-18-38(39)46-44(47)29-23-21-28(22-24-29)30-11-10-12-31(27-30)42-36-26-25-34-33-15-5-9-20-40(33)48-43(34)41(36)35-16-4-6-17-37(35)45-42;1-2-13-27-25(10-1)23-34(29-15-4-3-14-28(27)29)24-11-9-12-26(22-24)38-33-21-20-31-30-16-6-8-19-36(30)41-39(31)37(33)32-17-5-7-18-35(32)40-38/h1-33H;1-32H;1-27H;1-27H;1-23H
• InChIKey: OAIQSRDEOKQQOA-UHFFFAOYSA-N
• XLogP: 66.07
• TPSA: 95.37 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 247
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3230.09
LogP ≤ 5	66.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-phenylphenyl)-3-(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-decaen-14-yl)aniline;14-[3-[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-[3-(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-(3-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-[3-[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 N,N-bis(4-phenylphenyl)-3-(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-decaen-14-yl)aniline;14-[3-[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-[3-(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-(3-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-[3-[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 159936747) is N,N-bis(4-phenylphenyl)-3-(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-decaen-14-yl)aniline;14-[3-[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-[3-(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-(3-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-[3-[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 N,N-bis(4-phenylphenyl)-3-(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-decaen-14-yl)aniline;14-[3-[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-[3-(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-(3-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-[3-[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 N,N-bis(4-phenylphenyl)-3-(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-decaen-14-yl)aniline;14-[3-[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-[3-(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-(3-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-[3-[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 c1cc(-c2cc(-n3c4ccccc4c4ccccc43)cc(-n3c4ccccc4c4ccccc43)c2)cc(-c2nc3ccccc3c3c2ccc2c4ccccc4sc23)c1.c1cc(-c2cc3ccccc3c3ccccc23)cc(-c2nc3ccccc3c3c2ccc2c4ccccc4sc23)c1.c1cc(-c2ccc3cc(-c4ccc5ccccc5c4)ccc3c2)cc(-c2nc3ccccc3c3c2ccc2c4ccccc4sc23)c1.c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cccc(-c4nc5ccccc5c5c4ccc4c6ccccc6sc45)c3)cc2)cc1.c1ccc(-n2c(-c3ccc(-c4cccc(-c5nc6ccccc6c6c5ccc5c7ccccc7sc56)c4)cc3)nc3ccccc32)cc1.

What is the InChIKey of N,N-bis(4-phenylphenyl)-3-(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-decaen-14-yl)aniline;14-[3-[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-[3-(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-(3-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-[3-[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 OAIQSRDEOKQQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H33N3S.C49H32N2S.C45H27NS.C44H27N3S.C39H23NS/c1-7-22-47-45(21-1)53-46(29-28-44-43-20-6-12-27-52(43)59-55(44)53)54(56-47)35-15-13-14-34(30-35)36-31-37(57-48-23-8-2-16-39(48)40-17-3-9-24-49(40)57)33-38(32-36)58-50-25-10-4-18-41(50)42-19-5-11-26-51(42)58;1-3-12-33(13-4-1)35-22-26-38(27-23-35)51(39-28-24-36(25-29-39)34-14-5-2-6-15-34)40-17-11-16-37(32-40)48-44-31-30-42-41-18-8-10-21-46(41)52-49(42)47(44)43-19-7-9-20-45(43)50-48;1-2-9-29-24-32(17-16-28(29)8-1)34-21-20-33-25-31(18-19-35(33)26-34)30-10-7-11-36(27-30)44-40-23-22-38-37-12-4-6-15-42(37)47-45(38)43(40)39-13-3-5-14-41(39)46-44;1-2-13-32(14-3-1)47-39-19-8-7-18-38(39)46-44(47)29-23-21-28(22-24-29)30-11-10-12-31(27-30)42-36-26-25-34-33-15-5-9-20-40(33)48-43(34)41(36)35-16-4-6-17-37(35)45-42;1-2-13-27-25(10-1)23-34(29-15-4-3-14-28(27)29)24-11-9-12-26(22-24)38-33-21-20-31-30-16-6-8-19-36(30)41-39(31)37(33)32-17-5-7-18-35(32)40-38/h1-33H;1-32H;1-27H;1-27H;1-23H.

What are the key properties of N,N-bis(4-phenylphenyl)-3-(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-decaen-14-yl)aniline;14-[3-[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-[3-(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-(3-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-[3-[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?

N,N-bis(4-phenylphenyl)-3-(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-decaen-14-yl)aniline;14-[3-[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-[3-(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-(3-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-[3-[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 3230.09 g/mol, XLogP of 66.07, 19 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(4-phenylphenyl)-3-(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-decaen-14-yl)aniline;14-[3-[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-[3-(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-(3-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-[3-[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 159936747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).