1-bromo-2-nitrobenzene;2,3-diphenyl-6H-imidazo[4,5-c]carbazole;1,2-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;4-(2-nitrophenyl)-1,2-diphenylbenzimidazole;triethyl phosphite

C87H78BBrN9O9P — CID 159003087

About 1-bromo-2-nitrobenzene;2,3-diphenyl-6H-imidazo[4,5-c]carbazole;1,2-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;4-(2-nitrophenyl)-1,2-diphenylbenzimidazole;triethyl phosphite

1-bromo-2-nitrobenzene;2,3-diphenyl-6H-imidazo[4,5-c]carbazole;1,2-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;4-(2-nitrophenyl)-1,2-diphenylbenzimidazole;triethyl phosphite (PubChem CID 159003087) has the molecular formula C87H78BBrN9O9P and a molecular weight of 1515.32 g/mol. Its IUPAC name is 1-bromo-2-nitrobenzene;2,3-diphenyl-6H-imidazo[4,5-c]carbazole;1,2-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;4-(2-nitrophenyl)-1,2-diphenylbenzimidazole;triethyl phosphite.

Molecular Properties

• Compound Name: 1-bromo-2-nitrobenzene;2,3-diphenyl-6H-imidazo[4,5-c]carbazole;1,2-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;4-(2-nitrophenyl)-1,2-diphenylbenzimidazole;triethyl phosphite
• PubChem CID: 159003087
• Molecular Formula: C87H78BBrN9O9P
• Molecular Weight: 1515.32 g/mol
• Exact Mass: 1513.49
• IUPAC Name: 1-bromo-2-nitrobenzene;2,3-diphenyl-6H-imidazo[4,5-c]carbazole;1,2-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;4-(2-nitrophenyl)-1,2-diphenylbenzimidazole;triethyl phosphite
• SMILES: CC1(C)OB(c2cccc3c2nc(-c2ccccc2)n3-c2ccccc2)OC1(C)C.CCOP(OCC)OCC.O=[N+]([O-])c1ccccc1-c1cccc2c1nc(-c1ccccc1)n2-c1ccccc1.O=[N+]([O-])c1ccccc1Br.c1ccc(-c2nc3c4c(ccc3n2-c2ccccc2)[nH]c2ccccc24)cc1
• InChI: InChI=1S/C25H25BN2O2.C25H17N3O2.C25H17N3.C6H4BrNO2.C6H15O3P/c1-24(2)25(3,4)30-26(29-24)20-16-11-17-21-22(20)27-23(18-12-7-5-8-13-18)28(21)19-14-9-6-10-15-19;29-28(30)22-16-8-7-14-20(22)21-15-9-17-23-24(21)26-25(18-10-3-1-4-11-18)27(23)19-12-5-2-6-13-19;1-3-9-17(10-4-1)25-27-24-22(28(25)18-11-5-2-6-12-18)16-15-21-23(24)19-13-7-8-14-20(19)26-21;7-5-3-1-2-4-6(5)8(9)10;1-4-7-10(8-5-2)9-6-3/h5-17H,1-4H3;1-17H;1-16,26H;1-4H;4-6H2,1-3H3
• InChIKey: JRORXRBJOLLKFX-UHFFFAOYSA-N
• XLogP: 22.27
• TPSA: 201.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1515.32
LogP ≤ 5	22.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

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;2,3-diphenyl-6H-imidazo[4,5-c]carbazole;1,2-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;4-(2-nitrophenyl)-1,2-diphenylbenzimidazole;triethyl phosphite?

The IUPAC name of 1-bromo-2-nitrobenzene;2,3-diphenyl-6H-imidazo[4,5-c]carbazole;1,2-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;4-(2-nitrophenyl)-1,2-diphenylbenzimidazole;triethyl phosphite (CID 159003087) is 1-bromo-2-nitrobenzene;2,3-diphenyl-6H-imidazo[4,5-c]carbazole;1,2-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;4-(2-nitrophenyl)-1,2-diphenylbenzimidazole;triethyl phosphite.

What is the SMILES notation for 1-bromo-2-nitrobenzene;2,3-diphenyl-6H-imidazo[4,5-c]carbazole;1,2-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;4-(2-nitrophenyl)-1,2-diphenylbenzimidazole;triethyl phosphite?

The canonical SMILES for 1-bromo-2-nitrobenzene;2,3-diphenyl-6H-imidazo[4,5-c]carbazole;1,2-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;4-(2-nitrophenyl)-1,2-diphenylbenzimidazole;triethyl phosphite is CC1(C)OB(c2cccc3c2nc(-c2ccccc2)n3-c2ccccc2)OC1(C)C.CCOP(OCC)OCC.O=[N+]([O-])c1ccccc1-c1cccc2c1nc(-c1ccccc1)n2-c1ccccc1.O=[N+]([O-])c1ccccc1Br.c1ccc(-c2nc3c4c(ccc3n2-c2ccccc2)[nH]c2ccccc24)cc1.

What is the InChIKey of 1-bromo-2-nitrobenzene;2,3-diphenyl-6H-imidazo[4,5-c]carbazole;1,2-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;4-(2-nitrophenyl)-1,2-diphenylbenzimidazole;triethyl phosphite?

The InChIKey is JRORXRBJOLLKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BN2O2.C25H17N3O2.C25H17N3.C6H4BrNO2.C6H15O3P/c1-24(2)25(3,4)30-26(29-24)20-16-11-17-21-22(20)27-23(18-12-7-5-8-13-18)28(21)19-14-9-6-10-15-19;29-28(30)22-16-8-7-14-20(22)21-15-9-17-23-24(21)26-25(18-10-3-1-4-11-18)27(23)19-12-5-2-6-13-19;1-3-9-17(10-4-1)25-27-24-22(28(25)18-11-5-2-6-12-18)16-15-21-23(24)19-13-7-8-14-20(19)26-21;7-5-3-1-2-4-6(5)8(9)10;1-4-7-10(8-5-2)9-6-3/h5-17H,1-4H3;1-17H;1-16,26H;1-4H;4-6H2,1-3H3.

What are the key properties of 1-bromo-2-nitrobenzene;2,3-diphenyl-6H-imidazo[4,5-c]carbazole;1,2-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;4-(2-nitrophenyl)-1,2-diphenylbenzimidazole;triethyl phosphite?

1-bromo-2-nitrobenzene;2,3-diphenyl-6H-imidazo[4,5-c]carbazole;1,2-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;4-(2-nitrophenyl)-1,2-diphenylbenzimidazole;triethyl phosphite has a molecular weight of 1515.32 g/mol, XLogP of 22.27, 16 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-2-nitrobenzene;2,3-diphenyl-6H-imidazo[4,5-c]carbazole;1,2-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;4-(2-nitrophenyl)-1,2-diphenylbenzimidazole;triethyl phosphite is sourced from PubChem (CID 159003087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).