14-[4-[3,5-bis(4-phenylphenyl)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-(9,9-dimethylfluoren-2-yl)-N-[4-(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)phenyl]triphenylen-2-amine;N-(9,9-diphenylfluoren-2-yl)-9-phenyl-N-[4-(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)phenyl]carbazol-2-amine

C181H116N6S3 — CID 157310773

About 14-[4-[3,5-bis(4-phenylphenyl)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-(9,9-dimethylfluoren-2-yl)-N-[4-(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)phenyl]triphenylen-2-amine;N-(9,9-diphenylfluoren-2-yl)-9-phenyl-N-[4-(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)phenyl]carbazol-2-amine

14-[4-[3,5-bis(4-phenylphenyl)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-(9,9-dimethylfluoren-2-yl)-N-[4-(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)phenyl]triphenylen-2-amine;N-(9,9-diphenylfluoren-2-yl)-9-phenyl-N-[4-(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)phenyl]carbazol-2-amine (PubChem CID 157310773) has the molecular formula C181H116N6S3 and a molecular weight of 2471.16 g/mol. Its IUPAC name is 14-[4-[3,5-bis(4-phenylphenyl)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-(9,9-dimethylfluoren-2-yl)-N-[4-(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)phenyl]triphenylen-2-amine;N-(9,9-diphenylfluoren-2-yl)-9-phenyl-N-[4-(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)phenyl]carbazol-2-amine.

Molecular Properties

• Compound Name: 14-[4-[3,5-bis(4-phenylphenyl)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-(9,9-dimethylfluoren-2-yl)-N-[4-(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)phenyl]triphenylen-2-amine;N-(9,9-diphenylfluoren-2-yl)-9-phenyl-N-[4-(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)phenyl]carbazol-2-amine
• PubChem CID: 157310773
• Molecular Formula: C181H116N6S3
• Molecular Weight: 2471.16 g/mol
• Exact Mass: 2468.84
• IUPAC Name: 14-[4-[3,5-bis(4-phenylphenyl)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-(9,9-dimethylfluoren-2-yl)-N-[4-(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)phenyl]triphenylen-2-amine;N-(9,9-diphenylfluoren-2-yl)-9-phenyl-N-[4-(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)phenyl]carbazol-2-amine
• SMILES: CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4nc5ccccc5c5c4ccc4c6ccccc6sc45)cc3)c3ccc4c5ccccc5c5ccccc5c4c3)cc21.c1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccccc5)cc4)cc(-c4ccc(-c5nc6ccccc6c6c5ccc5c7ccccc7sc56)cc4)c3)cc2)cc1.c1ccc(-n2c3ccccc3c3ccc(N(c4ccc(-c5nc6ccccc6c6c5ccc5c7ccccc7sc56)cc4)c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4ccccc4-5)cc32)cc1
• InChI: InChI=1S/C68H43N3S.C58H38N2S.C55H35NS/c1-4-18-45(19-5-1)68(46-20-6-2-7-21-46)59-28-14-10-24-51(59)52-38-36-49(42-60(52)68)70(50-37-39-54-53-25-12-16-30-62(53)71(63(54)43-50)47-22-8-3-9-23-47)48-34-32-44(33-35-48)66-58-41-40-56-55-26-13-17-31-64(55)72-67(56)65(58)57-27-11-15-29-61(57)69-66;1-58(2)51-20-10-7-17-44(51)45-30-28-38(34-52(45)58)60(37-27-29-43-41-15-4-3-13-39(41)40-14-5-6-16-42(40)50(43)33-37)36-25-23-35(24-26-36)56-49-32-31-47-46-18-9-12-22-54(46)61-57(47)55(49)48-19-8-11-21-53(48)59-56;1-3-11-36(12-4-1)38-19-23-40(24-20-38)44-33-45(41-25-21-39(22-26-41)37-13-5-2-6-14-37)35-46(34-44)42-27-29-43(30-28-42)54-50-32-31-48-47-15-8-10-18-52(47)57-55(48)53(50)49-16-7-9-17-51(49)56-54/h1-43H;3-34H,1-2H3;1-35H
• InChIKey: BDAADDAFXSUUSI-UHFFFAOYSA-N
• XLogP: 50.77
• TPSA: 50.08 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2471.16
LogP ≤ 5	50.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-[4-[3,5-bis(4-phenylphenyl)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-(9,9-dimethylfluoren-2-yl)-N-[4-(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)phenyl]triphenylen-2-amine;N-(9,9-diphenylfluoren-2-yl)-9-phenyl-N-[4-(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)phenyl]carbazol-2-amine?

The IUPAC name of 14-[4-[3,5-bis(4-phenylphenyl)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-(9,9-dimethylfluoren-2-yl)-N-[4-(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)phenyl]triphenylen-2-amine;N-(9,9-diphenylfluoren-2-yl)-9-phenyl-N-[4-(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)phenyl]carbazol-2-amine (CID 157310773) is 14-[4-[3,5-bis(4-phenylphenyl)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-(9,9-dimethylfluoren-2-yl)-N-[4-(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)phenyl]triphenylen-2-amine;N-(9,9-diphenylfluoren-2-yl)-9-phenyl-N-[4-(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)phenyl]carbazol-2-amine.

What is the SMILES notation for 14-[4-[3,5-bis(4-phenylphenyl)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-(9,9-dimethylfluoren-2-yl)-N-[4-(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)phenyl]triphenylen-2-amine;N-(9,9-diphenylfluoren-2-yl)-9-phenyl-N-[4-(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)phenyl]carbazol-2-amine?

The canonical SMILES for 14-[4-[3,5-bis(4-phenylphenyl)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-(9,9-dimethylfluoren-2-yl)-N-[4-(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)phenyl]triphenylen-2-amine;N-(9,9-diphenylfluoren-2-yl)-9-phenyl-N-[4-(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)phenyl]carbazol-2-amine is CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4nc5ccccc5c5c4ccc4c6ccccc6sc45)cc3)c3ccc4c5ccccc5c5ccccc5c4c3)cc21.c1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccccc5)cc4)cc(-c4ccc(-c5nc6ccccc6c6c5ccc5c7ccccc7sc56)cc4)c3)cc2)cc1.c1ccc(-n2c3ccccc3c3ccc(N(c4ccc(-c5nc6ccccc6c6c5ccc5c7ccccc7sc56)cc4)c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4ccccc4-5)cc32)cc1.

What is the InChIKey of 14-[4-[3,5-bis(4-phenylphenyl)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-(9,9-dimethylfluoren-2-yl)-N-[4-(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)phenyl]triphenylen-2-amine;N-(9,9-diphenylfluoren-2-yl)-9-phenyl-N-[4-(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)phenyl]carbazol-2-amine?

The InChIKey is BDAADDAFXSUUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H43N3S.C58H38N2S.C55H35NS/c1-4-18-45(19-5-1)68(46-20-6-2-7-21-46)59-28-14-10-24-51(59)52-38-36-49(42-60(52)68)70(50-37-39-54-53-25-12-16-30-62(53)71(63(54)43-50)47-22-8-3-9-23-47)48-34-32-44(33-35-48)66-58-41-40-56-55-26-13-17-31-64(55)72-67(56)65(58)57-27-11-15-29-61(57)69-66;1-58(2)51-20-10-7-17-44(51)45-30-28-38(34-52(45)58)60(37-27-29-43-41-15-4-3-13-39(41)40-14-5-6-16-42(40)50(43)33-37)36-25-23-35(24-26-36)56-49-32-31-47-46-18-9-12-22-54(46)61-57(47)55(49)48-19-8-11-21-53(48)59-56;1-3-11-36(12-4-1)38-19-23-40(24-20-38)44-33-45(41-25-21-39(22-26-41)37-13-5-2-6-14-37)35-46(34-44)42-27-29-43(30-28-42)54-50-32-31-48-47-15-8-10-18-52(47)57-55(48)53(50)49-16-7-9-17-51(49)56-54/h1-43H;3-34H,1-2H3;1-35H.

What are the key properties of 14-[4-[3,5-bis(4-phenylphenyl)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-(9,9-dimethylfluoren-2-yl)-N-[4-(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)phenyl]triphenylen-2-amine;N-(9,9-diphenylfluoren-2-yl)-9-phenyl-N-[4-(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)phenyl]carbazol-2-amine?

14-[4-[3,5-bis(4-phenylphenyl)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-(9,9-dimethylfluoren-2-yl)-N-[4-(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)phenyl]triphenylen-2-amine;N-(9,9-diphenylfluoren-2-yl)-9-phenyl-N-[4-(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)phenyl]carbazol-2-amine has a molecular weight of 2471.16 g/mol, XLogP of 50.77, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[4-[3,5-bis(4-phenylphenyl)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-(9,9-dimethylfluoren-2-yl)-N-[4-(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)phenyl]triphenylen-2-amine;N-(9,9-diphenylfluoren-2-yl)-9-phenyl-N-[4-(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)phenyl]carbazol-2-amine is sourced from PubChem (CID 157310773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).