4-(4-bromophenyl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene;9-phenyl-N-(4-phenylphenyl)carbazol-2-amine;9-phenyl-N-(4-phenylphenyl)-N-[4-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]carbazol-2-amine

C104H69BrN4S2 — CID 159866649

About 4-(4-bromophenyl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene;9-phenyl-N-(4-phenylphenyl)carbazol-2-amine;9-phenyl-N-(4-phenylphenyl)-N-[4-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]carbazol-2-amine

4-(4-bromophenyl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene;9-phenyl-N-(4-phenylphenyl)carbazol-2-amine;9-phenyl-N-(4-phenylphenyl)-N-[4-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]carbazol-2-amine (PubChem CID 159866649) has the molecular formula C104H69BrN4S2 and a molecular weight of 1518.76 g/mol. Its IUPAC name is 4-(4-bromophenyl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene;9-phenyl-N-(4-phenylphenyl)carbazol-2-amine;9-phenyl-N-(4-phenylphenyl)-N-[4-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]carbazol-2-amine.

Molecular Properties

• Compound Name: 4-(4-bromophenyl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene;9-phenyl-N-(4-phenylphenyl)carbazol-2-amine;9-phenyl-N-(4-phenylphenyl)-N-[4-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]carbazol-2-amine
• PubChem CID: 159866649
• Molecular Formula: C104H69BrN4S2
• Molecular Weight: 1518.76 g/mol
• Exact Mass: 1516.41
• IUPAC Name: 4-(4-bromophenyl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene;9-phenyl-N-(4-phenylphenyl)carbazol-2-amine;9-phenyl-N-(4-phenylphenyl)-N-[4-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]carbazol-2-amine
• SMILES: Brc1ccc(-c2ccc3c(c2)-c2cccc4cccc(c24)S3)cc1.c1ccc(-c2ccc(N(c3ccc(-c4ccc5c(c4)-c4cccc6cccc(c46)S5)cc3)c3ccc4c5ccccc5n(-c5ccccc5)c4c3)cc2)cc1.c1ccc(-c2ccc(Nc3ccc4c5ccccc5n(-c5ccccc5)c4c3)cc2)cc1
• InChI: InChI=1S/C52H34N2S.C30H22N2.C22H13BrS/c1-3-11-35(12-4-1)36-21-26-41(27-22-36)53(43-30-31-45-44-17-7-8-19-48(44)54(49(45)34-43)40-15-5-2-6-16-40)42-28-23-37(24-29-42)39-25-32-50-47(33-39)46-18-9-13-38-14-10-20-51(55-50)52(38)46;1-3-9-22(10-4-1)23-15-17-24(18-16-23)31-25-19-20-28-27-13-7-8-14-29(27)32(30(28)21-25)26-11-5-2-6-12-26;23-17-10-7-14(8-11-17)16-9-12-20-19(13-16)18-5-1-3-15-4-2-6-21(24-20)22(15)18/h1-34H;1-21,31H;1-13H
• InChIKey: NRUSZSRRGMMDDN-UHFFFAOYSA-N
• XLogP: 30.47
• TPSA: 25.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1518.76
LogP ≤ 5	30.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene;9-phenyl-N-(4-phenylphenyl)carbazol-2-amine;9-phenyl-N-(4-phenylphenyl)-N-[4-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]carbazol-2-amine?

The IUPAC name of 4-(4-bromophenyl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene;9-phenyl-N-(4-phenylphenyl)carbazol-2-amine;9-phenyl-N-(4-phenylphenyl)-N-[4-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]carbazol-2-amine (CID 159866649) is 4-(4-bromophenyl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene;9-phenyl-N-(4-phenylphenyl)carbazol-2-amine;9-phenyl-N-(4-phenylphenyl)-N-[4-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]carbazol-2-amine.

What is the SMILES notation for 4-(4-bromophenyl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene;9-phenyl-N-(4-phenylphenyl)carbazol-2-amine;9-phenyl-N-(4-phenylphenyl)-N-[4-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]carbazol-2-amine?

The canonical SMILES for 4-(4-bromophenyl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene;9-phenyl-N-(4-phenylphenyl)carbazol-2-amine;9-phenyl-N-(4-phenylphenyl)-N-[4-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]carbazol-2-amine is Brc1ccc(-c2ccc3c(c2)-c2cccc4cccc(c24)S3)cc1.c1ccc(-c2ccc(N(c3ccc(-c4ccc5c(c4)-c4cccc6cccc(c46)S5)cc3)c3ccc4c5ccccc5n(-c5ccccc5)c4c3)cc2)cc1.c1ccc(-c2ccc(Nc3ccc4c5ccccc5n(-c5ccccc5)c4c3)cc2)cc1.

What is the InChIKey of 4-(4-bromophenyl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene;9-phenyl-N-(4-phenylphenyl)carbazol-2-amine;9-phenyl-N-(4-phenylphenyl)-N-[4-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]carbazol-2-amine?

The InChIKey is NRUSZSRRGMMDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34N2S.C30H22N2.C22H13BrS/c1-3-11-35(12-4-1)36-21-26-41(27-22-36)53(43-30-31-45-44-17-7-8-19-48(44)54(49(45)34-43)40-15-5-2-6-16-40)42-28-23-37(24-29-42)39-25-32-50-47(33-39)46-18-9-13-38-14-10-20-51(55-50)52(38)46;1-3-9-22(10-4-1)23-15-17-24(18-16-23)31-25-19-20-28-27-13-7-8-14-29(27)32(30(28)21-25)26-11-5-2-6-12-26;23-17-10-7-14(8-11-17)16-9-12-20-19(13-16)18-5-1-3-15-4-2-6-21(24-20)22(15)18/h1-34H;1-21,31H;1-13H.

What are the key properties of 4-(4-bromophenyl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene;9-phenyl-N-(4-phenylphenyl)carbazol-2-amine;9-phenyl-N-(4-phenylphenyl)-N-[4-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]carbazol-2-amine?

4-(4-bromophenyl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene;9-phenyl-N-(4-phenylphenyl)carbazol-2-amine;9-phenyl-N-(4-phenylphenyl)-N-[4-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]carbazol-2-amine has a molecular weight of 1518.76 g/mol, XLogP of 30.47, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-bromophenyl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene;9-phenyl-N-(4-phenylphenyl)carbazol-2-amine;9-phenyl-N-(4-phenylphenyl)-N-[4-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]carbazol-2-amine is sourced from PubChem (CID 159866649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).