2-[4-[[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)phenyl]methyl]phenyl]-3H-benzimidazole-5-carboximidamide

C29H24N8 — CID 10227902

About 2-[4-[[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)phenyl]methyl]phenyl]-3H-benzimidazole-5-carboximidamide

2-[4-[[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)phenyl]methyl]phenyl]-3H-benzimidazole-5-carboximidamide (PubChem CID 10227902) has the molecular formula C29H24N8 and a molecular weight of 484.57 g/mol. Its IUPAC name is 2-[4-[[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)phenyl]methyl]phenyl]-3H-benzimidazole-5-carboximidamide.

Molecular Properties

• Compound Name: 2-[4-[[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)phenyl]methyl]phenyl]-3H-benzimidazole-5-carboximidamide
• PubChem CID: 10227902
• Molecular Formula: C29H24N8
• Molecular Weight: 484.57 g/mol
• Exact Mass: 484.21
• IUPAC Name: 2-[4-[[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)phenyl]methyl]phenyl]-3H-benzimidazole-5-carboximidamide
• SMILES: [H]/N=C(\N)c1ccc2nc(-c3ccc(Cc4ccc(-c5nc6ccc(/C(N)=N/[H])cc6[nH]5)cc4)cc3)[nH]c2c1
• InChI: InChI=1S/C29H24N8/c30-26(31)20-9-11-22-24(14-20)36-28(34-22)18-5-1-16(2-6-18)13-17-3-7-19(8-4-17)29-35-23-12-10-21(27(32)33)15-25(23)37-29/h1-12,14-15H,13H2,(H3,30,31)(H3,32,33)(H,34,36)(H,35,37)
• InChIKey: ZIBUECDGQLHNBF-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 157.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.57
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)phenyl]methyl]phenyl]-3H-benzimidazole-5-carboximidamide?

The IUPAC name of 2-[4-[[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)phenyl]methyl]phenyl]-3H-benzimidazole-5-carboximidamide (CID 10227902) is 2-[4-[[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)phenyl]methyl]phenyl]-3H-benzimidazole-5-carboximidamide.

What is the SMILES notation for 2-[4-[[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)phenyl]methyl]phenyl]-3H-benzimidazole-5-carboximidamide?

The canonical SMILES for 2-[4-[[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)phenyl]methyl]phenyl]-3H-benzimidazole-5-carboximidamide is [H]/N=C(\N)c1ccc2nc(-c3ccc(Cc4ccc(-c5nc6ccc(/C(N)=N/[H])cc6[nH]5)cc4)cc3)[nH]c2c1.

What is the InChIKey of 2-[4-[[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)phenyl]methyl]phenyl]-3H-benzimidazole-5-carboximidamide?

The InChIKey is ZIBUECDGQLHNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N8/c30-26(31)20-9-11-22-24(14-20)36-28(34-22)18-5-1-16(2-6-18)13-17-3-7-19(8-4-17)29-35-23-12-10-21(27(32)33)15-25(23)37-29/h1-12,14-15H,13H2,(H3,30,31)(H3,32,33)(H,34,36)(H,35,37).

What are the key properties of 2-[4-[[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)phenyl]methyl]phenyl]-3H-benzimidazole-5-carboximidamide?

2-[4-[[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)phenyl]methyl]phenyl]-3H-benzimidazole-5-carboximidamide has a molecular weight of 484.57 g/mol, XLogP of 4.93, 6 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)phenyl]methyl]phenyl]-3H-benzimidazole-5-carboximidamide is sourced from PubChem (CID 10227902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).