1-bromo-2-nitrobenzene;8-bromo-11-phenylbenzo[a]carbazole;8-(2-nitrophenyl)-11-phenylbenzo[a]carbazole;12-phenyl-12-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;11-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[a]carbazole;triphenylphosphane

C131H96BBr2N6O6P — CID 161108992

About 1-bromo-2-nitrobenzene;8-bromo-11-phenylbenzo[a]carbazole;8-(2-nitrophenyl)-11-phenylbenzo[a]carbazole;12-phenyl-12-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;11-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[a]carbazole;triphenylphosphane

1-bromo-2-nitrobenzene;8-bromo-11-phenylbenzo[a]carbazole;8-(2-nitrophenyl)-11-phenylbenzo[a]carbazole;12-phenyl-12-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;11-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[a]carbazole;triphenylphosphane (PubChem CID 161108992) has the molecular formula C131H96BBr2N6O6P and a molecular weight of 2051.84 g/mol. Its IUPAC name is 1-bromo-2-nitrobenzene;8-bromo-11-phenylbenzo[a]carbazole;8-(2-nitrophenyl)-11-phenylbenzo[a]carbazole;12-phenyl-12-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;11-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[a]carbazole;triphenylphosphane.

Molecular Properties

• Compound Name: 1-bromo-2-nitrobenzene;8-bromo-11-phenylbenzo[a]carbazole;8-(2-nitrophenyl)-11-phenylbenzo[a]carbazole;12-phenyl-12-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;11-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[a]carbazole;triphenylphosphane
• PubChem CID: 161108992
• Molecular Formula: C131H96BBr2N6O6P
• Molecular Weight: 2051.84 g/mol
• Exact Mass: 2048.56
• IUPAC Name: 1-bromo-2-nitrobenzene;8-bromo-11-phenylbenzo[a]carbazole;8-(2-nitrophenyl)-11-phenylbenzo[a]carbazole;12-phenyl-12-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;11-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[a]carbazole;triphenylphosphane
• SMILES: Brc1ccc2c(c1)c1ccc3ccccc3c1n2-c1ccccc1.CC1(C)OB(c2ccc3c(c2)c2ccc4ccccc4c2n3-c2ccccc2)OC1(C)C.O=[N+]([O-])c1ccccc1-c1ccc2c(c1)c1ccc3ccccc3c1n2-c1ccccc1.O=[N+]([O-])c1ccccc1Br.c1ccc(-n2c3cc4c(cc3c3ccc5ccccc5c32)-c2ccccc2C4)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C29H19N.C28H26BNO2.C28H18N2O2.C22H14BrN.C18H15P.C6H4BrNO2/c1-2-10-22(11-3-1)30-28-17-21-16-20-9-5-6-12-23(20)26(21)18-27(28)25-15-14-19-8-4-7-13-24(19)29(25)30;1-27(2)28(3,4)32-29(31-27)20-15-17-25-24(18-20)23-16-14-19-10-8-9-13-22(19)26(23)30(25)21-11-6-5-7-12-21;31-30(32)27-13-7-6-11-22(27)20-15-17-26-25(18-20)24-16-14-19-8-4-5-12-23(19)28(24)29(26)21-9-2-1-3-10-21;23-16-11-13-21-20(14-16)19-12-10-15-6-4-5-9-18(15)22(19)24(21)17-7-2-1-3-8-17;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;7-5-3-1-2-4-6(5)8(9)10/h1-15,17-18H,16H2;5-18H,1-4H3;1-18H;1-14H;1-15H;1-4H
• InChIKey: UJLGCENQDJTHKB-UHFFFAOYSA-N
• XLogP: 33.76
• TPSA: 124.46 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2051.84
LogP ≤ 5	33.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-nitrobenzene;8-bromo-11-phenylbenzo[a]carbazole;8-(2-nitrophenyl)-11-phenylbenzo[a]carbazole;12-phenyl-12-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;11-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[a]carbazole;triphenylphosphane?

The IUPAC name of 1-bromo-2-nitrobenzene;8-bromo-11-phenylbenzo[a]carbazole;8-(2-nitrophenyl)-11-phenylbenzo[a]carbazole;12-phenyl-12-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;11-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[a]carbazole;triphenylphosphane (CID 161108992) is 1-bromo-2-nitrobenzene;8-bromo-11-phenylbenzo[a]carbazole;8-(2-nitrophenyl)-11-phenylbenzo[a]carbazole;12-phenyl-12-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;11-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[a]carbazole;triphenylphosphane.

What is the SMILES notation for 1-bromo-2-nitrobenzene;8-bromo-11-phenylbenzo[a]carbazole;8-(2-nitrophenyl)-11-phenylbenzo[a]carbazole;12-phenyl-12-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;11-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[a]carbazole;triphenylphosphane?

The canonical SMILES for 1-bromo-2-nitrobenzene;8-bromo-11-phenylbenzo[a]carbazole;8-(2-nitrophenyl)-11-phenylbenzo[a]carbazole;12-phenyl-12-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;11-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[a]carbazole;triphenylphosphane is Brc1ccc2c(c1)c1ccc3ccccc3c1n2-c1ccccc1.CC1(C)OB(c2ccc3c(c2)c2ccc4ccccc4c2n3-c2ccccc2)OC1(C)C.O=[N+]([O-])c1ccccc1-c1ccc2c(c1)c1ccc3ccccc3c1n2-c1ccccc1.O=[N+]([O-])c1ccccc1Br.c1ccc(-n2c3cc4c(cc3c3ccc5ccccc5c32)-c2ccccc2C4)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 1-bromo-2-nitrobenzene;8-bromo-11-phenylbenzo[a]carbazole;8-(2-nitrophenyl)-11-phenylbenzo[a]carbazole;12-phenyl-12-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;11-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[a]carbazole;triphenylphosphane?

The InChIKey is UJLGCENQDJTHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19N.C28H26BNO2.C28H18N2O2.C22H14BrN.C18H15P.C6H4BrNO2/c1-2-10-22(11-3-1)30-28-17-21-16-20-9-5-6-12-23(20)26(21)18-27(28)25-15-14-19-8-4-7-13-24(19)29(25)30;1-27(2)28(3,4)32-29(31-27)20-15-17-25-24(18-20)23-16-14-19-10-8-9-13-22(19)26(23)30(25)21-11-6-5-7-12-21;31-30(32)27-13-7-6-11-22(27)20-15-17-26-25(18-20)24-16-14-19-8-4-5-12-23(19)28(24)29(26)21-9-2-1-3-10-21;23-16-11-13-21-20(14-16)19-12-10-15-6-4-5-9-18(15)22(19)24(21)17-7-2-1-3-8-17;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;7-5-3-1-2-4-6(5)8(9)10/h1-15,17-18H,16H2;5-18H,1-4H3;1-18H;1-14H;1-15H;1-4H.

What are the key properties of 1-bromo-2-nitrobenzene;8-bromo-11-phenylbenzo[a]carbazole;8-(2-nitrophenyl)-11-phenylbenzo[a]carbazole;12-phenyl-12-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;11-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[a]carbazole;triphenylphosphane?

1-bromo-2-nitrobenzene;8-bromo-11-phenylbenzo[a]carbazole;8-(2-nitrophenyl)-11-phenylbenzo[a]carbazole;12-phenyl-12-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;11-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[a]carbazole;triphenylphosphane has a molecular weight of 2051.84 g/mol, XLogP of 33.76, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-2-nitrobenzene;8-bromo-11-phenylbenzo[a]carbazole;8-(2-nitrophenyl)-11-phenylbenzo[a]carbazole;12-phenyl-12-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene;11-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[a]carbazole;triphenylphosphane is sourced from PubChem (CID 161108992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).