4-(3,4-diaminophenyl)benzene-1,2-diamine;4-isocyanobenzaldehyde;4-[6-[2-(4-isocyanophenyl)-3H-benzimidazol-5-yl]-3H-indol-2-yl]benzonitrile

C49H36N10O — CID 158070006

About 4-(3,4-diaminophenyl)benzene-1,2-diamine;4-isocyanobenzaldehyde;4-[6-[2-(4-isocyanophenyl)-3H-benzimidazol-5-yl]-3H-indol-2-yl]benzonitrile

4-(3,4-diaminophenyl)benzene-1,2-diamine;4-isocyanobenzaldehyde;4-[6-[2-(4-isocyanophenyl)-3H-benzimidazol-5-yl]-3H-indol-2-yl]benzonitrile (PubChem CID 158070006) has the molecular formula C49H36N10O and a molecular weight of 780.90 g/mol. Its IUPAC name is 4-(3,4-diaminophenyl)benzene-1,2-diamine;4-isocyanobenzaldehyde;4-[6-[2-(4-isocyanophenyl)-3H-benzimidazol-5-yl]-3H-indol-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-(3,4-diaminophenyl)benzene-1,2-diamine;4-isocyanobenzaldehyde;4-[6-[2-(4-isocyanophenyl)-3H-benzimidazol-5-yl]-3H-indol-2-yl]benzonitrile
• PubChem CID: 158070006
• Molecular Formula: C49H36N10O
• Molecular Weight: 780.90 g/mol
• Exact Mass: 780.31
• IUPAC Name: 4-(3,4-diaminophenyl)benzene-1,2-diamine;4-isocyanobenzaldehyde;4-[6-[2-(4-isocyanophenyl)-3H-benzimidazol-5-yl]-3H-indol-2-yl]benzonitrile
• SMILES: Nc1ccc(-c2ccc(N)c(N)c2)cc1N.[C-]#[N+]c1ccc(-c2nc3ccc(-c4ccc5c(c4)N=C(c4ccc(C#N)cc4)C5)cc3[nH]2)cc1.[C-]#[N+]c1ccc(C=O)cc1
• InChI: InChI=1S/C29H17N5.C12H14N4.C8H5NO/c1-31-24-11-8-20(9-12-24)29-33-25-13-10-22(15-28(25)34-29)21-6-7-23-16-26(32-27(23)14-21)19-4-2-18(17-30)3-5-19;13-9-3-1-7(5-11(9)15)8-2-4-10(14)12(16)6-8;1-9-8-4-2-7(6-10)3-5-8/h2-15H,16H2,(H,33,34);1-6H,13-16H2;2-6H
• InChIKey: FLSCYIIKWRMRAQ-UHFFFAOYSA-N
• XLogP: 10.73
• TPSA: 194.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.90
LogP ≤ 5	10.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-diaminophenyl)benzene-1,2-diamine;4-isocyanobenzaldehyde;4-[6-[2-(4-isocyanophenyl)-3H-benzimidazol-5-yl]-3H-indol-2-yl]benzonitrile?

The IUPAC name of 4-(3,4-diaminophenyl)benzene-1,2-diamine;4-isocyanobenzaldehyde;4-[6-[2-(4-isocyanophenyl)-3H-benzimidazol-5-yl]-3H-indol-2-yl]benzonitrile (CID 158070006) is 4-(3,4-diaminophenyl)benzene-1,2-diamine;4-isocyanobenzaldehyde;4-[6-[2-(4-isocyanophenyl)-3H-benzimidazol-5-yl]-3H-indol-2-yl]benzonitrile.

What is the SMILES notation for 4-(3,4-diaminophenyl)benzene-1,2-diamine;4-isocyanobenzaldehyde;4-[6-[2-(4-isocyanophenyl)-3H-benzimidazol-5-yl]-3H-indol-2-yl]benzonitrile?

The canonical SMILES for 4-(3,4-diaminophenyl)benzene-1,2-diamine;4-isocyanobenzaldehyde;4-[6-[2-(4-isocyanophenyl)-3H-benzimidazol-5-yl]-3H-indol-2-yl]benzonitrile is Nc1ccc(-c2ccc(N)c(N)c2)cc1N.[C-]#[N+]c1ccc(-c2nc3ccc(-c4ccc5c(c4)N=C(c4ccc(C#N)cc4)C5)cc3[nH]2)cc1.[C-]#[N+]c1ccc(C=O)cc1.

What is the InChIKey of 4-(3,4-diaminophenyl)benzene-1,2-diamine;4-isocyanobenzaldehyde;4-[6-[2-(4-isocyanophenyl)-3H-benzimidazol-5-yl]-3H-indol-2-yl]benzonitrile?

The InChIKey is FLSCYIIKWRMRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17N5.C12H14N4.C8H5NO/c1-31-24-11-8-20(9-12-24)29-33-25-13-10-22(15-28(25)34-29)21-6-7-23-16-26(32-27(23)14-21)19-4-2-18(17-30)3-5-19;13-9-3-1-7(5-11(9)15)8-2-4-10(14)12(16)6-8;1-9-8-4-2-7(6-10)3-5-8/h2-15H,16H2,(H,33,34);1-6H,13-16H2;2-6H.

What are the key properties of 4-(3,4-diaminophenyl)benzene-1,2-diamine;4-isocyanobenzaldehyde;4-[6-[2-(4-isocyanophenyl)-3H-benzimidazol-5-yl]-3H-indol-2-yl]benzonitrile?

4-(3,4-diaminophenyl)benzene-1,2-diamine;4-isocyanobenzaldehyde;4-[6-[2-(4-isocyanophenyl)-3H-benzimidazol-5-yl]-3H-indol-2-yl]benzonitrile has a molecular weight of 780.90 g/mol, XLogP of 10.73, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,4-diaminophenyl)benzene-1,2-diamine;4-isocyanobenzaldehyde;4-[6-[2-(4-isocyanophenyl)-3H-benzimidazol-5-yl]-3H-indol-2-yl]benzonitrile is sourced from PubChem (CID 158070006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).