N-propan-2-yl-2-[4-(N-[4-[6-[1-(propan-2-ylamino)ethenyl]-1H-benzimidazol-2-yl]phenyl]anilino)phenyl]-3H-benzimidazole-5-carboximidamide

C41H40N8 — CID 165064146

About N-propan-2-yl-2-[4-(N-[4-[6-[1-(propan-2-ylamino)ethenyl]-1H-benzimidazol-2-yl]phenyl]anilino)phenyl]-3H-benzimidazole-5-carboximidamide

N-propan-2-yl-2-[4-(N-[4-[6-[1-(propan-2-ylamino)ethenyl]-1H-benzimidazol-2-yl]phenyl]anilino)phenyl]-3H-benzimidazole-5-carboximidamide (PubChem CID 165064146) has the molecular formula C41H40N8 and a molecular weight of 644.83 g/mol. Its IUPAC name is N-propan-2-yl-2-[4-(N-[4-[6-[1-(propan-2-ylamino)ethenyl]-1H-benzimidazol-2-yl]phenyl]anilino)phenyl]-3H-benzimidazole-5-carboximidamide.

Molecular Properties

• Compound Name: N-propan-2-yl-2-[4-(N-[4-[6-[1-(propan-2-ylamino)ethenyl]-1H-benzimidazol-2-yl]phenyl]anilino)phenyl]-3H-benzimidazole-5-carboximidamide
• PubChem CID: 165064146
• Molecular Formula: C41H40N8
• Molecular Weight: 644.83 g/mol
• Exact Mass: 644.34
• IUPAC Name: N-propan-2-yl-2-[4-(N-[4-[6-[1-(propan-2-ylamino)ethenyl]-1H-benzimidazol-2-yl]phenyl]anilino)phenyl]-3H-benzimidazole-5-carboximidamide
• SMILES: [H]/N=C(\NC(C)C)c1ccc2nc(-c3ccc(N(c4ccccc4)c4ccc(-c5nc6ccc(C(=C)NC(C)C)cc6[nH]5)cc4)cc3)[nH]c2c1
• InChI: InChI=1S/C41H40N8/c1-25(2)43-27(5)30-15-21-35-37(23-30)47-40(45-35)28-11-17-33(18-12-28)49(32-9-7-6-8-10-32)34-19-13-29(14-20-34)41-46-36-22-16-31(24-38(36)48-41)39(42)44-26(3)4/h6-26,43H,5H2,1-4H3,(H2,42,44)(H,45,47)(H,46,48)
• InChIKey: HLFSIWRPEITIKK-UHFFFAOYSA-N
• XLogP: 9.54
• TPSA: 108.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.83
LogP ≤ 5	9.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

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 N-propan-2-yl-2-[4-(N-[4-[6-[1-(propan-2-ylamino)ethenyl]-1H-benzimidazol-2-yl]phenyl]anilino)phenyl]-3H-benzimidazole-5-carboximidamide?

The IUPAC name of N-propan-2-yl-2-[4-(N-[4-[6-[1-(propan-2-ylamino)ethenyl]-1H-benzimidazol-2-yl]phenyl]anilino)phenyl]-3H-benzimidazole-5-carboximidamide (CID 165064146) is N-propan-2-yl-2-[4-(N-[4-[6-[1-(propan-2-ylamino)ethenyl]-1H-benzimidazol-2-yl]phenyl]anilino)phenyl]-3H-benzimidazole-5-carboximidamide.

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

The canonical SMILES for N-propan-2-yl-2-[4-(N-[4-[6-[1-(propan-2-ylamino)ethenyl]-1H-benzimidazol-2-yl]phenyl]anilino)phenyl]-3H-benzimidazole-5-carboximidamide is [H]/N=C(\NC(C)C)c1ccc2nc(-c3ccc(N(c4ccccc4)c4ccc(-c5nc6ccc(C(=C)NC(C)C)cc6[nH]5)cc4)cc3)[nH]c2c1.

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

The InChIKey is HLFSIWRPEITIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40N8/c1-25(2)43-27(5)30-15-21-35-37(23-30)47-40(45-35)28-11-17-33(18-12-28)49(32-9-7-6-8-10-32)34-19-13-29(14-20-34)41-46-36-22-16-31(24-38(36)48-41)39(42)44-26(3)4/h6-26,43H,5H2,1-4H3,(H2,42,44)(H,45,47)(H,46,48).

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

N-propan-2-yl-2-[4-(N-[4-[6-[1-(propan-2-ylamino)ethenyl]-1H-benzimidazol-2-yl]phenyl]anilino)phenyl]-3H-benzimidazole-5-carboximidamide has a molecular weight of 644.83 g/mol, XLogP of 9.54, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-propan-2-yl-2-[4-(N-[4-[6-[1-(propan-2-ylamino)ethenyl]-1H-benzimidazol-2-yl]phenyl]anilino)phenyl]-3H-benzimidazole-5-carboximidamide is sourced from PubChem (CID 165064146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).