N,N-bis(4-phenylphenyl)-3-(9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)aniline;14-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-(3-phenanthren-9-ylphenyl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-[3-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene

C182H111N7S4 — CID 160624267

About N,N-bis(4-phenylphenyl)-3-(9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)aniline;14-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-(3-phenanthren-9-ylphenyl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-[3-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene

N,N-bis(4-phenylphenyl)-3-(9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)aniline;14-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-(3-phenanthren-9-ylphenyl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-[3-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene (PubChem CID 160624267) has the molecular formula C182H111N7S4 and a molecular weight of 2524.21 g/mol. Its IUPAC name is N,N-bis(4-phenylphenyl)-3-(9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)aniline;14-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-(3-phenanthren-9-ylphenyl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-[3-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene.

Molecular Properties

• Compound Name: N,N-bis(4-phenylphenyl)-3-(9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)aniline;14-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-(3-phenanthren-9-ylphenyl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-[3-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
• PubChem CID: 160624267
• Molecular Formula: C182H111N7S4
• Molecular Weight: 2524.21 g/mol
• Exact Mass: 2521.78
• IUPAC Name: N,N-bis(4-phenylphenyl)-3-(9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)aniline;14-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-(3-phenanthren-9-ylphenyl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-[3-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
• SMILES: c1cc(-c2cc3ccccc3c3ccccc23)cc(-c2nc3ccccc3c3c2ccc2sc4ccccc4c23)c1.c1cc(-c2ccc3cc(-c4ccc5ccccc5c4)ccc3c2)cc(-c2nc3ccccc3c3c2ccc2sc4ccccc4c23)c1.c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cccc(-c4nc5ccccc5c5c4ccc4sc6ccccc6c45)c3)cc2)cc1.c1ccc(-n2c3ccccc3c3ccc4c5ccccc5n(-c5cccc(-c6nc7ccccc7c7c6ccc6sc8ccccc8c67)c5)c4c32)cc1
• InChI: InChI=1S/C49H29N3S.C49H32N2S.C45H27NS.C39H23NS/c1-2-14-31(15-3-1)51-41-22-9-5-17-33(41)35-25-26-36-34-18-6-10-23-42(34)52(49(36)48(35)51)32-16-12-13-30(29-32)47-39-27-28-44-46(38-20-7-11-24-43(38)53-44)45(39)37-19-4-8-21-40(37)50-47;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)49-43-30-31-46-48(42-19-8-10-21-45(42)52-46)47(43)41-18-7-9-20-44(41)50-49;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)45-39-22-23-42-44(38-13-4-6-15-41(38)47-42)43(39)37-12-3-5-14-40(37)46-45;1-2-13-27-25(10-1)23-33(29-15-4-3-14-28(27)29)24-11-9-12-26(22-24)39-32-20-21-36-38(31-17-6-8-19-35(31)41-36)37(32)30-16-5-7-18-34(30)40-39/h1-29H;1-32H;1-27H;1-23H
• InChIKey: RHBZTMMFWBGOTR-UHFFFAOYSA-N
• XLogP: 52.30
• TPSA: 64.66 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 193
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2524.21
LogP ≤ 5	52.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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-(9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)aniline;14-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-(3-phenanthren-9-ylphenyl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-[3-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?

The IUPAC name of N,N-bis(4-phenylphenyl)-3-(9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)aniline;14-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-(3-phenanthren-9-ylphenyl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-[3-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene (CID 160624267) is N,N-bis(4-phenylphenyl)-3-(9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)aniline;14-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-(3-phenanthren-9-ylphenyl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-[3-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene.

What is the SMILES notation for N,N-bis(4-phenylphenyl)-3-(9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)aniline;14-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-(3-phenanthren-9-ylphenyl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-[3-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?

The canonical SMILES for N,N-bis(4-phenylphenyl)-3-(9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)aniline;14-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-(3-phenanthren-9-ylphenyl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-[3-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene is c1cc(-c2cc3ccccc3c3ccccc23)cc(-c2nc3ccccc3c3c2ccc2sc4ccccc4c23)c1.c1cc(-c2ccc3cc(-c4ccc5ccccc5c4)ccc3c2)cc(-c2nc3ccccc3c3c2ccc2sc4ccccc4c23)c1.c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cccc(-c4nc5ccccc5c5c4ccc4sc6ccccc6c45)c3)cc2)cc1.c1ccc(-n2c3ccccc3c3ccc4c5ccccc5n(-c5cccc(-c6nc7ccccc7c7c6ccc6sc8ccccc8c67)c5)c4c32)cc1.

What is the InChIKey of N,N-bis(4-phenylphenyl)-3-(9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)aniline;14-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-(3-phenanthren-9-ylphenyl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-[3-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?

The InChIKey is RHBZTMMFWBGOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N3S.C49H32N2S.C45H27NS.C39H23NS/c1-2-14-31(15-3-1)51-41-22-9-5-17-33(41)35-25-26-36-34-18-6-10-23-42(34)52(49(36)48(35)51)32-16-12-13-30(29-32)47-39-27-28-44-46(38-20-7-11-24-43(38)53-44)45(39)37-19-4-8-21-40(37)50-47;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)49-43-30-31-46-48(42-19-8-10-21-45(42)52-46)47(43)41-18-7-9-20-44(41)50-49;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)45-39-22-23-42-44(38-13-4-6-15-41(38)47-42)43(39)37-12-3-5-14-40(37)46-45;1-2-13-27-25(10-1)23-33(29-15-4-3-14-28(27)29)24-11-9-12-26(22-24)39-32-20-21-36-38(31-17-6-8-19-35(31)41-36)37(32)30-16-5-7-18-34(30)40-39/h1-29H;1-32H;1-27H;1-23H.

What are the key properties of N,N-bis(4-phenylphenyl)-3-(9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)aniline;14-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-(3-phenanthren-9-ylphenyl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-[3-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?

N,N-bis(4-phenylphenyl)-3-(9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)aniline;14-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-(3-phenanthren-9-ylphenyl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-[3-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene has a molecular weight of 2524.21 g/mol, XLogP of 52.30, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(4-phenylphenyl)-3-(9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-14-yl)aniline;14-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-(3-phenanthren-9-ylphenyl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-[3-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene is sourced from PubChem (CID 160624267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).