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

C31H22N8O2 — CID 5274481

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

2-[4-[6-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-oxochromen-2-yl]phenyl]-3H-benzimidazole-5-carboximidamide (PubChem CID 5274481) has the molecular formula C31H22N8O2 and a molecular weight of 538.57 g/mol. Its IUPAC name is 2-[4-[6-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-oxochromen-2-yl]phenyl]-3H-benzimidazole-5-carboximidamide.

Molecular Properties

• Compound Name: 2-[4-[6-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-oxochromen-2-yl]phenyl]-3H-benzimidazole-5-carboximidamide
• PubChem CID: 5274481
• Molecular Formula: C31H22N8O2
• Molecular Weight: 538.57 g/mol
• Exact Mass: 538.19
• IUPAC Name: 2-[4-[6-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-oxochromen-2-yl]phenyl]-3H-benzimidazole-5-carboximidamide
• SMILES: [H]/N=C(\N)c1ccc2nc(-c3ccc(-c4cc(=O)c5cc(-c6nc7ccc(/C(N)=N/[H])cc7[nH]6)ccc5o4)cc3)[nH]c2c1
• InChI: InChI=1S/C31H22N8O2/c32-28(33)17-5-8-21-23(12-17)38-30(36-21)16-3-1-15(2-4-16)27-14-25(40)20-11-19(7-10-26(20)41-27)31-37-22-9-6-18(29(34)35)13-24(22)39-31/h1-14H,(H3,32,33)(H3,34,35)(H,36,38)(H,37,39)
• InChIKey: UTQLBDGDGDIJFB-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 187.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	538.57
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 2-[4-[6-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-oxochromen-2-yl]phenyl]-3H-benzimidazole-5-carboximidamide (CID 5274481) is 2-[4-[6-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-oxochromen-2-yl]phenyl]-3H-benzimidazole-5-carboximidamide.

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

The canonical SMILES for 2-[4-[6-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-oxochromen-2-yl]phenyl]-3H-benzimidazole-5-carboximidamide is [H]/N=C(\N)c1ccc2nc(-c3ccc(-c4cc(=O)c5cc(-c6nc7ccc(/C(N)=N/[H])cc7[nH]6)ccc5o4)cc3)[nH]c2c1.

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

The InChIKey is UTQLBDGDGDIJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22N8O2/c32-28(33)17-5-8-21-23(12-17)38-30(36-21)16-3-1-15(2-4-16)27-14-25(40)20-11-19(7-10-26(20)41-27)31-37-22-9-6-18(29(34)35)13-24(22)39-31/h1-14H,(H3,32,33)(H3,34,35)(H,36,38)(H,37,39).

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

2-[4-[6-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-oxochromen-2-yl]phenyl]-3H-benzimidazole-5-carboximidamide has a molecular weight of 538.57 g/mol, XLogP of 5.11, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-oxochromen-2-yl]phenyl]-3H-benzimidazole-5-carboximidamide is sourced from PubChem (CID 5274481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).