N-(4-bromophenyl)-4-phenyl-N-(4-phenylphenyl)aniline;N-[4-(9-dibenzothiophen-4-ylcarbazol-3-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;9-dibenzothiophen-4-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole

C114H84BBrN4O2S2 — CID 157200022

About N-(4-bromophenyl)-4-phenyl-N-(4-phenylphenyl)aniline;N-[4-(9-dibenzothiophen-4-ylcarbazol-3-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;9-dibenzothiophen-4-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole

N-(4-bromophenyl)-4-phenyl-N-(4-phenylphenyl)aniline;N-[4-(9-dibenzothiophen-4-ylcarbazol-3-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;9-dibenzothiophen-4-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole (PubChem CID 157200022) has the molecular formula C114H84BBrN4O2S2 and a molecular weight of 1696.80 g/mol. Its IUPAC name is N-(4-bromophenyl)-4-phenyl-N-(4-phenylphenyl)aniline;N-[4-(9-dibenzothiophen-4-ylcarbazol-3-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;9-dibenzothiophen-4-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole.

Molecular Properties

• Compound Name: N-(4-bromophenyl)-4-phenyl-N-(4-phenylphenyl)aniline;N-[4-(9-dibenzothiophen-4-ylcarbazol-3-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;9-dibenzothiophen-4-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
• PubChem CID: 157200022
• Molecular Formula: C114H84BBrN4O2S2
• Molecular Weight: 1696.80 g/mol
• Exact Mass: 1694.53
• IUPAC Name: N-(4-bromophenyl)-4-phenyl-N-(4-phenylphenyl)aniline;N-[4-(9-dibenzothiophen-4-ylcarbazol-3-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;9-dibenzothiophen-4-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
• SMILES: Brc1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccccc3)cc2)cc1.CC1(C)OB(c2ccc3c(c2)c2ccccc2n3-c2cccc3c2sc2ccccc23)OC1(C)C.c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4cccc5c4sc4ccccc45)cc3)cc2)cc1
• InChI: InChI=1S/C54H36N2S.C30H26BNO2S.C30H22BrN/c1-3-12-37(13-4-1)39-22-29-43(30-23-39)55(44-31-24-40(25-32-44)38-14-5-2-6-15-38)45-33-26-41(27-34-45)42-28-35-51-49(36-42)46-16-7-9-19-50(46)56(51)52-20-11-18-48-47-17-8-10-21-53(47)57-54(48)52;1-29(2)30(3,4)34-31(33-29)19-16-17-25-23(18-19)20-10-5-7-13-24(20)32(25)26-14-9-12-22-21-11-6-8-15-27(21)35-28(22)26;31-27-15-21-30(22-16-27)32(28-17-11-25(12-18-28)23-7-3-1-4-8-23)29-19-13-26(14-20-29)24-9-5-2-6-10-24/h1-36H;5-18H,1-4H3;1-22H
• InChIKey: AQRPIBIJQQQVCA-UHFFFAOYSA-N
• XLogP: 32.33
• TPSA: 34.80 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1696.80
LogP ≤ 5	32.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-4-phenyl-N-(4-phenylphenyl)aniline;N-[4-(9-dibenzothiophen-4-ylcarbazol-3-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;9-dibenzothiophen-4-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?

The IUPAC name of N-(4-bromophenyl)-4-phenyl-N-(4-phenylphenyl)aniline;N-[4-(9-dibenzothiophen-4-ylcarbazol-3-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;9-dibenzothiophen-4-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole (CID 157200022) is N-(4-bromophenyl)-4-phenyl-N-(4-phenylphenyl)aniline;N-[4-(9-dibenzothiophen-4-ylcarbazol-3-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;9-dibenzothiophen-4-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole.

What is the SMILES notation for N-(4-bromophenyl)-4-phenyl-N-(4-phenylphenyl)aniline;N-[4-(9-dibenzothiophen-4-ylcarbazol-3-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;9-dibenzothiophen-4-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?

The canonical SMILES for N-(4-bromophenyl)-4-phenyl-N-(4-phenylphenyl)aniline;N-[4-(9-dibenzothiophen-4-ylcarbazol-3-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;9-dibenzothiophen-4-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole is Brc1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccccc3)cc2)cc1.CC1(C)OB(c2ccc3c(c2)c2ccccc2n3-c2cccc3c2sc2ccccc23)OC1(C)C.c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4cccc5c4sc4ccccc45)cc3)cc2)cc1.

What is the InChIKey of N-(4-bromophenyl)-4-phenyl-N-(4-phenylphenyl)aniline;N-[4-(9-dibenzothiophen-4-ylcarbazol-3-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;9-dibenzothiophen-4-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?

The InChIKey is AQRPIBIJQQQVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36N2S.C30H26BNO2S.C30H22BrN/c1-3-12-37(13-4-1)39-22-29-43(30-23-39)55(44-31-24-40(25-32-44)38-14-5-2-6-15-38)45-33-26-41(27-34-45)42-28-35-51-49(36-42)46-16-7-9-19-50(46)56(51)52-20-11-18-48-47-17-8-10-21-53(47)57-54(48)52;1-29(2)30(3,4)34-31(33-29)19-16-17-25-23(18-19)20-10-5-7-13-24(20)32(25)26-14-9-12-22-21-11-6-8-15-27(21)35-28(22)26;31-27-15-21-30(22-16-27)32(28-17-11-25(12-18-28)23-7-3-1-4-8-23)29-19-13-26(14-20-29)24-9-5-2-6-10-24/h1-36H;5-18H,1-4H3;1-22H.

What are the key properties of N-(4-bromophenyl)-4-phenyl-N-(4-phenylphenyl)aniline;N-[4-(9-dibenzothiophen-4-ylcarbazol-3-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;9-dibenzothiophen-4-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?

N-(4-bromophenyl)-4-phenyl-N-(4-phenylphenyl)aniline;N-[4-(9-dibenzothiophen-4-ylcarbazol-3-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;9-dibenzothiophen-4-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole has a molecular weight of 1696.80 g/mol, XLogP of 32.33, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromophenyl)-4-phenyl-N-(4-phenylphenyl)aniline;N-[4-(9-dibenzothiophen-4-ylcarbazol-3-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;9-dibenzothiophen-4-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole is sourced from PubChem (CID 157200022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).