2-[4-[4-oxo-6-[6-(N-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]chromen-2-yl]phenyl]-N-propan-2-yl-3H-benzimidazole-5-carboximidamide

C37H34N8O2 — CID 135524677

About 2-[4-[4-oxo-6-[6-(N-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]chromen-2-yl]phenyl]-N-propan-2-yl-3H-benzimidazole-5-carboximidamide

2-[4-[4-oxo-6-[6-(N-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]chromen-2-yl]phenyl]-N-propan-2-yl-3H-benzimidazole-5-carboximidamide (PubChem CID 135524677) has the molecular formula C37H34N8O2 and a molecular weight of 622.73 g/mol. Its IUPAC name is 2-[4-[4-oxo-6-[6-(N-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]chromen-2-yl]phenyl]-N-propan-2-yl-3H-benzimidazole-5-carboximidamide.

Molecular Properties

• Compound Name: 2-[4-[4-oxo-6-[6-(N-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]chromen-2-yl]phenyl]-N-propan-2-yl-3H-benzimidazole-5-carboximidamide
• PubChem CID: 135524677
• Molecular Formula: C37H34N8O2
• Molecular Weight: 622.73 g/mol
• Exact Mass: 622.28
• IUPAC Name: 2-[4-[4-oxo-6-[6-(N-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]chromen-2-yl]phenyl]-N-propan-2-yl-3H-benzimidazole-5-carboximidamide
• SMILES: [H]/N=C(\NC(C)C)c1ccc2nc(-c3ccc(-c4cc(=O)c5cc(-c6nc7ccc(/C(=N/[H])NC(C)C)cc7[nH]6)ccc5o4)cc3)[nH]c2c1
• InChI: InChI=1S/C37H34N8O2/c1-19(2)40-34(38)23-9-12-27-29(16-23)44-36(42-27)22-7-5-21(6-8-22)33-18-31(46)26-15-25(11-14-32(26)47-33)37-43-28-13-10-24(17-30(28)45-37)35(39)41-20(3)4/h5-20H,1-4H3,(H2,38,40)(H2,39,41)(H,42,44)(H,43,45)
• InChIKey: NFGWRZPUPOUAIT-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 159.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	622.73
LogP ≤ 5	7.19
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-[4-oxo-6-[6-(N-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]chromen-2-yl]phenyl]-N-propan-2-yl-3H-benzimidazole-5-carboximidamide?

The IUPAC name of 2-[4-[4-oxo-6-[6-(N-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]chromen-2-yl]phenyl]-N-propan-2-yl-3H-benzimidazole-5-carboximidamide (CID 135524677) is 2-[4-[4-oxo-6-[6-(N-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]chromen-2-yl]phenyl]-N-propan-2-yl-3H-benzimidazole-5-carboximidamide.

What is the SMILES notation for 2-[4-[4-oxo-6-[6-(N-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]chromen-2-yl]phenyl]-N-propan-2-yl-3H-benzimidazole-5-carboximidamide?

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

What is the InChIKey of 2-[4-[4-oxo-6-[6-(N-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]chromen-2-yl]phenyl]-N-propan-2-yl-3H-benzimidazole-5-carboximidamide?

The InChIKey is NFGWRZPUPOUAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34N8O2/c1-19(2)40-34(38)23-9-12-27-29(16-23)44-36(42-27)22-7-5-21(6-8-22)33-18-31(46)26-15-25(11-14-32(26)47-33)37-43-28-13-10-24(17-30(28)45-37)35(39)41-20(3)4/h5-20H,1-4H3,(H2,38,40)(H2,39,41)(H,42,44)(H,43,45).

What are the key properties of 2-[4-[4-oxo-6-[6-(N-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]chromen-2-yl]phenyl]-N-propan-2-yl-3H-benzimidazole-5-carboximidamide?

2-[4-[4-oxo-6-[6-(N-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]chromen-2-yl]phenyl]-N-propan-2-yl-3H-benzimidazole-5-carboximidamide has a molecular weight of 622.73 g/mol, XLogP of 7.19, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-oxo-6-[6-(N-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]chromen-2-yl]phenyl]-N-propan-2-yl-3H-benzimidazole-5-carboximidamide is sourced from PubChem (CID 135524677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).