4-(3,4-diaminophenyl)benzene-1,2-diamine;4-nitrobenzoic acid;2-(4-nitrophenyl)-6-[2-(4-nitrophenyl)-3H-indol-6-yl]-1H-benzimidazole

C46H36N10O8 — CID 159007170

About 4-(3,4-diaminophenyl)benzene-1,2-diamine;4-nitrobenzoic acid;2-(4-nitrophenyl)-6-[2-(4-nitrophenyl)-3H-indol-6-yl]-1H-benzimidazole

4-(3,4-diaminophenyl)benzene-1,2-diamine;4-nitrobenzoic acid;2-(4-nitrophenyl)-6-[2-(4-nitrophenyl)-3H-indol-6-yl]-1H-benzimidazole (PubChem CID 159007170) has the molecular formula C46H36N10O8 and a molecular weight of 856.86 g/mol. Its IUPAC name is 4-(3,4-diaminophenyl)benzene-1,2-diamine;4-nitrobenzoic acid;2-(4-nitrophenyl)-6-[2-(4-nitrophenyl)-3H-indol-6-yl]-1H-benzimidazole.

Molecular Properties

• Compound Name: 4-(3,4-diaminophenyl)benzene-1,2-diamine;4-nitrobenzoic acid;2-(4-nitrophenyl)-6-[2-(4-nitrophenyl)-3H-indol-6-yl]-1H-benzimidazole
• PubChem CID: 159007170
• Molecular Formula: C46H36N10O8
• Molecular Weight: 856.86 g/mol
• Exact Mass: 856.27
• IUPAC Name: 4-(3,4-diaminophenyl)benzene-1,2-diamine;4-nitrobenzoic acid;2-(4-nitrophenyl)-6-[2-(4-nitrophenyl)-3H-indol-6-yl]-1H-benzimidazole
• SMILES: Nc1ccc(-c2ccc(N)c(N)c2)cc1N.O=C(O)c1ccc([N+](=O)[O-])cc1.O=[N+]([O-])c1ccc(C2=Nc3cc(-c4ccc5nc(-c6ccc([N+](=O)[O-])cc6)[nH]c5c4)ccc3C2)cc1
• InChI: InChI=1S/C27H17N5O4.C12H14N4.C7H5NO4/c33-31(34)21-8-3-16(4-9-21)24-15-20-2-1-18(13-25(20)28-24)19-7-12-23-26(14-19)30-27(29-23)17-5-10-22(11-6-17)32(35)36;13-9-3-1-7(5-11(9)15)8-2-4-10(14)12(16)6-8;9-7(10)5-1-3-6(4-2-5)8(11)12/h1-14H,15H2,(H,29,30);1-6H,13-16H2;1-4H,(H,9,10)
• InChIKey: JSBKBMBRCDHCAJ-UHFFFAOYSA-N
• XLogP: 9.37
• TPSA: 311.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	856.86
LogP ≤ 5	9.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-diaminophenyl)benzene-1,2-diamine;4-nitrobenzoic acid;2-(4-nitrophenyl)-6-[2-(4-nitrophenyl)-3H-indol-6-yl]-1H-benzimidazole?

The IUPAC name of 4-(3,4-diaminophenyl)benzene-1,2-diamine;4-nitrobenzoic acid;2-(4-nitrophenyl)-6-[2-(4-nitrophenyl)-3H-indol-6-yl]-1H-benzimidazole (CID 159007170) is 4-(3,4-diaminophenyl)benzene-1,2-diamine;4-nitrobenzoic acid;2-(4-nitrophenyl)-6-[2-(4-nitrophenyl)-3H-indol-6-yl]-1H-benzimidazole.

What is the SMILES notation for 4-(3,4-diaminophenyl)benzene-1,2-diamine;4-nitrobenzoic acid;2-(4-nitrophenyl)-6-[2-(4-nitrophenyl)-3H-indol-6-yl]-1H-benzimidazole?

The canonical SMILES for 4-(3,4-diaminophenyl)benzene-1,2-diamine;4-nitrobenzoic acid;2-(4-nitrophenyl)-6-[2-(4-nitrophenyl)-3H-indol-6-yl]-1H-benzimidazole is Nc1ccc(-c2ccc(N)c(N)c2)cc1N.O=C(O)c1ccc([N+](=O)[O-])cc1.O=[N+]([O-])c1ccc(C2=Nc3cc(-c4ccc5nc(-c6ccc([N+](=O)[O-])cc6)[nH]c5c4)ccc3C2)cc1.

What is the InChIKey of 4-(3,4-diaminophenyl)benzene-1,2-diamine;4-nitrobenzoic acid;2-(4-nitrophenyl)-6-[2-(4-nitrophenyl)-3H-indol-6-yl]-1H-benzimidazole?

The InChIKey is JSBKBMBRCDHCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17N5O4.C12H14N4.C7H5NO4/c33-31(34)21-8-3-16(4-9-21)24-15-20-2-1-18(13-25(20)28-24)19-7-12-23-26(14-19)30-27(29-23)17-5-10-22(11-6-17)32(35)36;13-9-3-1-7(5-11(9)15)8-2-4-10(14)12(16)6-8;9-7(10)5-1-3-6(4-2-5)8(11)12/h1-14H,15H2,(H,29,30);1-6H,13-16H2;1-4H,(H,9,10).

What are the key properties of 4-(3,4-diaminophenyl)benzene-1,2-diamine;4-nitrobenzoic acid;2-(4-nitrophenyl)-6-[2-(4-nitrophenyl)-3H-indol-6-yl]-1H-benzimidazole?

4-(3,4-diaminophenyl)benzene-1,2-diamine;4-nitrobenzoic acid;2-(4-nitrophenyl)-6-[2-(4-nitrophenyl)-3H-indol-6-yl]-1H-benzimidazole has a molecular weight of 856.86 g/mol, XLogP of 9.37, 8 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,4-diaminophenyl)benzene-1,2-diamine;4-nitrobenzoic acid;2-(4-nitrophenyl)-6-[2-(4-nitrophenyl)-3H-indol-6-yl]-1H-benzimidazole is sourced from PubChem (CID 159007170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).