N-[(Z)-[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-4-(2-methyl-5-phenylpyrrol-1-yl)benzamide

C41H31ClN4O — CID 124534113

About N-[(Z)-[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-4-(2-methyl-5-phenylpyrrol-1-yl)benzamide

N-[(Z)-[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-4-(2-methyl-5-phenylpyrrol-1-yl)benzamide (PubChem CID 124534113) has the molecular formula C41H31ClN4O and a molecular weight of 631.18 g/mol. Its IUPAC name is N-[(Z)-[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-4-(2-methyl-5-phenylpyrrol-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[(Z)-[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-4-(2-methyl-5-phenylpyrrol-1-yl)benzamide
• PubChem CID: 124534113
• Molecular Formula: C41H31ClN4O
• Molecular Weight: 631.18 g/mol
• Exact Mass: 630.22
• IUPAC Name: N-[(Z)-[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-4-(2-methyl-5-phenylpyrrol-1-yl)benzamide
• SMILES: Cc1ccc(-c2ccccc2)n1-c1ccc(C(=O)N/N=C\c2cc(-c3ccccc3)n(-c3ccc(Cl)cc3)c2-c2ccccc2)cc1
• InChI: InChI=1S/C41H31ClN4O/c1-29-17-26-38(30-11-5-2-6-12-30)45(29)36-22-18-33(19-23-36)41(47)44-43-28-34-27-39(31-13-7-3-8-14-31)46(37-24-20-35(42)21-25-37)40(34)32-15-9-4-10-16-32/h2-28H,1H3,(H,44,47)/b43-28-
• InChIKey: KQYTWJUJRZVSSF-MBMPTNJISA-N
• XLogP: 9.99
• TPSA: 51.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.18
LogP ≤ 5	9.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-4-(2-methyl-5-phenylpyrrol-1-yl)benzamide?

The IUPAC name of N-[(Z)-[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-4-(2-methyl-5-phenylpyrrol-1-yl)benzamide (CID 124534113) is N-[(Z)-[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-4-(2-methyl-5-phenylpyrrol-1-yl)benzamide.

What is the SMILES notation for N-[(Z)-[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-4-(2-methyl-5-phenylpyrrol-1-yl)benzamide?

The canonical SMILES for N-[(Z)-[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-4-(2-methyl-5-phenylpyrrol-1-yl)benzamide is Cc1ccc(-c2ccccc2)n1-c1ccc(C(=O)N/N=C\c2cc(-c3ccccc3)n(-c3ccc(Cl)cc3)c2-c2ccccc2)cc1.

What is the InChIKey of N-[(Z)-[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-4-(2-methyl-5-phenylpyrrol-1-yl)benzamide?

The InChIKey is KQYTWJUJRZVSSF-MBMPTNJISA-N. The full InChI is InChI=1S/C41H31ClN4O/c1-29-17-26-38(30-11-5-2-6-12-30)45(29)36-22-18-33(19-23-36)41(47)44-43-28-34-27-39(31-13-7-3-8-14-31)46(37-24-20-35(42)21-25-37)40(34)32-15-9-4-10-16-32/h2-28H,1H3,(H,44,47)/b43-28-.

What are the key properties of N-[(Z)-[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-4-(2-methyl-5-phenylpyrrol-1-yl)benzamide?

N-[(Z)-[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-4-(2-methyl-5-phenylpyrrol-1-yl)benzamide has a molecular weight of 631.18 g/mol, XLogP of 9.99, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-4-(2-methyl-5-phenylpyrrol-1-yl)benzamide is sourced from PubChem (CID 124534113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).