4,4-bis(4-chlorobenzoyl)-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-2-oxo-3,5-dihydro-1,4-benzodiazepin-4-ium-7-carbonitrile

C36H27Cl2N4O4+ — CID 22632350

About 4,4-bis(4-chlorobenzoyl)-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-2-oxo-3,5-dihydro-1,4-benzodiazepin-4-ium-7-carbonitrile

4,4-bis(4-chlorobenzoyl)-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-2-oxo-3,5-dihydro-1,4-benzodiazepin-4-ium-7-carbonitrile (PubChem CID 22632350) has the molecular formula C36H27Cl2N4O4+ and a molecular weight of 650.54 g/mol. Its IUPAC name is 4,4-bis(4-chlorobenzoyl)-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-2-oxo-3,5-dihydro-1,4-benzodiazepin-4-ium-7-carbonitrile.

Molecular Properties

• Compound Name: 4,4-bis(4-chlorobenzoyl)-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-2-oxo-3,5-dihydro-1,4-benzodiazepin-4-ium-7-carbonitrile
• PubChem CID: 22632350
• Molecular Formula: C36H27Cl2N4O4+
• Molecular Weight: 650.54 g/mol
• Exact Mass: 649.14
• IUPAC Name: 4,4-bis(4-chlorobenzoyl)-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-2-oxo-3,5-dihydro-1,4-benzodiazepin-4-ium-7-carbonitrile
• SMILES: N#Cc1ccc2c(c1)C[N+](C(=O)c1ccc(Cl)cc1)(C(=O)c1ccc(Cl)cc1)CC(=O)N2Cc1ccc(C(=O)N2CC=CC2)cc1
• InChI: InChI=1S/C36H27Cl2N4O4/c37-30-12-8-27(9-13-30)35(45)42(36(46)28-10-14-31(38)15-11-28)22-29-19-25(20-39)5-16-32(29)41(33(43)23-42)21-24-3-6-26(7-4-24)34(44)40-17-1-2-18-40/h1-16,19H,17-18,21-23H2/q+1
• InChIKey: GESWTSNFYIBFLY-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 98.55 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.54
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,4-bis(4-chlorobenzoyl)-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-2-oxo-3,5-dihydro-1,4-benzodiazepin-4-ium-7-carbonitrile?

The IUPAC name of 4,4-bis(4-chlorobenzoyl)-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-2-oxo-3,5-dihydro-1,4-benzodiazepin-4-ium-7-carbonitrile (CID 22632350) is 4,4-bis(4-chlorobenzoyl)-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-2-oxo-3,5-dihydro-1,4-benzodiazepin-4-ium-7-carbonitrile.

What is the SMILES notation for 4,4-bis(4-chlorobenzoyl)-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-2-oxo-3,5-dihydro-1,4-benzodiazepin-4-ium-7-carbonitrile?

The canonical SMILES for 4,4-bis(4-chlorobenzoyl)-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-2-oxo-3,5-dihydro-1,4-benzodiazepin-4-ium-7-carbonitrile is N#Cc1ccc2c(c1)C[N+](C(=O)c1ccc(Cl)cc1)(C(=O)c1ccc(Cl)cc1)CC(=O)N2Cc1ccc(C(=O)N2CC=CC2)cc1.

What is the InChIKey of 4,4-bis(4-chlorobenzoyl)-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-2-oxo-3,5-dihydro-1,4-benzodiazepin-4-ium-7-carbonitrile?

The InChIKey is GESWTSNFYIBFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27Cl2N4O4/c37-30-12-8-27(9-13-30)35(45)42(36(46)28-10-14-31(38)15-11-28)22-29-19-25(20-39)5-16-32(29)41(33(43)23-42)21-24-3-6-26(7-4-24)34(44)40-17-1-2-18-40/h1-16,19H,17-18,21-23H2/q+1.

What are the key properties of 4,4-bis(4-chlorobenzoyl)-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-2-oxo-3,5-dihydro-1,4-benzodiazepin-4-ium-7-carbonitrile?

4,4-bis(4-chlorobenzoyl)-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-2-oxo-3,5-dihydro-1,4-benzodiazepin-4-ium-7-carbonitrile has a molecular weight of 650.54 g/mol, XLogP of 6.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4-bis(4-chlorobenzoyl)-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-2-oxo-3,5-dihydro-1,4-benzodiazepin-4-ium-7-carbonitrile is sourced from PubChem (CID 22632350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).