2-N-[2-[4-[5-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-1-phenyl-1,2,4-triazol-3-yl]anilino]phenyl]benzene-1,2-diamine

C45H33N9 — CID 145050403

About 2-N-[2-[4-[5-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-1-phenyl-1,2,4-triazol-3-yl]anilino]phenyl]benzene-1,2-diamine

2-N-[2-[4-[5-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-1-phenyl-1,2,4-triazol-3-yl]anilino]phenyl]benzene-1,2-diamine (PubChem CID 145050403) has the molecular formula C45H33N9 and a molecular weight of 699.82 g/mol. Its IUPAC name is 2-N-[2-[4-[5-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-1-phenyl-1,2,4-triazol-3-yl]anilino]phenyl]benzene-1,2-diamine.

Molecular Properties

• Compound Name: 2-N-[2-[4-[5-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-1-phenyl-1,2,4-triazol-3-yl]anilino]phenyl]benzene-1,2-diamine
• PubChem CID: 145050403
• Molecular Formula: C45H33N9
• Molecular Weight: 699.82 g/mol
• Exact Mass: 699.29
• IUPAC Name: 2-N-[2-[4-[5-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-1-phenyl-1,2,4-triazol-3-yl]anilino]phenyl]benzene-1,2-diamine
• SMILES: Nc1ccccc1Nc1ccccc1Nc1ccc(-c2nc(-c3ccc(-n4c5ccccc5n5c6ccccc6nc45)cc3)n(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C45H33N9/c46-35-14-4-5-15-36(35)48-38-17-7-6-16-37(38)47-32-26-22-30(23-27-32)43-50-44(54(51-43)34-12-2-1-3-13-34)31-24-28-33(29-25-31)52-41-20-10-11-21-42(41)53-40-19-9-8-18-39(40)49-45(52)53/h1-29,47-48H,46H2
• InChIKey: PCARXLZCKZJVSN-UHFFFAOYSA-N
• XLogP: 10.42
• TPSA: 103.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.82
LogP ≤ 5	10.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-[4-[5-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-1-phenyl-1,2,4-triazol-3-yl]anilino]phenyl]benzene-1,2-diamine?

The IUPAC name of 2-N-[2-[4-[5-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-1-phenyl-1,2,4-triazol-3-yl]anilino]phenyl]benzene-1,2-diamine (CID 145050403) is 2-N-[2-[4-[5-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-1-phenyl-1,2,4-triazol-3-yl]anilino]phenyl]benzene-1,2-diamine.

What is the SMILES notation for 2-N-[2-[4-[5-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-1-phenyl-1,2,4-triazol-3-yl]anilino]phenyl]benzene-1,2-diamine?

The canonical SMILES for 2-N-[2-[4-[5-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-1-phenyl-1,2,4-triazol-3-yl]anilino]phenyl]benzene-1,2-diamine is Nc1ccccc1Nc1ccccc1Nc1ccc(-c2nc(-c3ccc(-n4c5ccccc5n5c6ccccc6nc45)cc3)n(-c3ccccc3)n2)cc1.

What is the InChIKey of 2-N-[2-[4-[5-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-1-phenyl-1,2,4-triazol-3-yl]anilino]phenyl]benzene-1,2-diamine?

The InChIKey is PCARXLZCKZJVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H33N9/c46-35-14-4-5-15-36(35)48-38-17-7-6-16-37(38)47-32-26-22-30(23-27-32)43-50-44(54(51-43)34-12-2-1-3-13-34)31-24-28-33(29-25-31)52-41-20-10-11-21-42(41)53-40-19-9-8-18-39(40)49-45(52)53/h1-29,47-48H,46H2.

What are the key properties of 2-N-[2-[4-[5-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-1-phenyl-1,2,4-triazol-3-yl]anilino]phenyl]benzene-1,2-diamine?

2-N-[2-[4-[5-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-1-phenyl-1,2,4-triazol-3-yl]anilino]phenyl]benzene-1,2-diamine has a molecular weight of 699.82 g/mol, XLogP of 10.42, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[2-[4-[5-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-1-phenyl-1,2,4-triazol-3-yl]anilino]phenyl]benzene-1,2-diamine is sourced from PubChem (CID 145050403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).