4-chloro-N-(3-chloro-2-methylphenyl)-3-[[1-[2,5-dichloro-4-[[2-[[2-chloro-5-[(3-chloro-2-methylphenyl)carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]benzamide

C42H32Cl6N8O6 — CID 20781836

About 4-chloro-N-(3-chloro-2-methylphenyl)-3-[[1-[2,5-dichloro-4-[[2-[[2-chloro-5-[(3-chloro-2-methylphenyl)carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]benzamide

4-chloro-N-(3-chloro-2-methylphenyl)-3-[[1-[2,5-dichloro-4-[[2-[[2-chloro-5-[(3-chloro-2-methylphenyl)carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]benzamide (PubChem CID 20781836) has the molecular formula C42H32Cl6N8O6 and a molecular weight of 957.49 g/mol. Its IUPAC name is 4-chloro-N-(3-chloro-2-methylphenyl)-3-[[1-[2,5-dichloro-4-[[2-[[2-chloro-5-[(3-chloro-2-methylphenyl)carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-(3-chloro-2-methylphenyl)-3-[[1-[2,5-dichloro-4-[[2-[[2-chloro-5-[(3-chloro-2-methylphenyl)carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]benzamide
• PubChem CID: 20781836
• Molecular Formula: C42H32Cl6N8O6
• Molecular Weight: 957.49 g/mol
• Exact Mass: 954.06
• IUPAC Name: 4-chloro-N-(3-chloro-2-methylphenyl)-3-[[1-[2,5-dichloro-4-[[2-[[2-chloro-5-[(3-chloro-2-methylphenyl)carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]benzamide
• SMILES: CC(=O)C(/N=N/c1cc(C(=O)Nc2cccc(Cl)c2C)ccc1Cl)C(=O)Nc1cc(Cl)c(NC(=O)C(/N=N/c2cc(C(=O)Nc3cccc(Cl)c3C)ccc2Cl)C(C)=O)cc1Cl
• InChI: InChI=1S/C42H32Cl6N8O6/c1-19-25(43)7-5-9-31(19)49-39(59)23-11-13-27(45)35(15-23)53-55-37(21(3)57)41(61)51-33-17-30(48)34(18-29(33)47)52-42(62)38(22(4)58)56-54-36-16-24(12-14-28(36)46)40(60)50-32-10-6-8-26(44)20(32)2/h5-18,37-38H,1-4H3,(H,49,59)(H,50,60)(H,51,61)(H,52,62)/b55-53+,56-54+
• InChIKey: DOGFEHNPFURNDG-DSZBTAPASA-N
• XLogP: 12.09
• TPSA: 199.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	957.49
LogP ≤ 5	12.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3-chloro-2-methylphenyl)-3-[[1-[2,5-dichloro-4-[[2-[[2-chloro-5-[(3-chloro-2-methylphenyl)carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]benzamide?

The IUPAC name of 4-chloro-N-(3-chloro-2-methylphenyl)-3-[[1-[2,5-dichloro-4-[[2-[[2-chloro-5-[(3-chloro-2-methylphenyl)carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]benzamide (CID 20781836) is 4-chloro-N-(3-chloro-2-methylphenyl)-3-[[1-[2,5-dichloro-4-[[2-[[2-chloro-5-[(3-chloro-2-methylphenyl)carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]benzamide.

What is the SMILES notation for 4-chloro-N-(3-chloro-2-methylphenyl)-3-[[1-[2,5-dichloro-4-[[2-[[2-chloro-5-[(3-chloro-2-methylphenyl)carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]benzamide?

The canonical SMILES for 4-chloro-N-(3-chloro-2-methylphenyl)-3-[[1-[2,5-dichloro-4-[[2-[[2-chloro-5-[(3-chloro-2-methylphenyl)carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]benzamide is CC(=O)C(/N=N/c1cc(C(=O)Nc2cccc(Cl)c2C)ccc1Cl)C(=O)Nc1cc(Cl)c(NC(=O)C(/N=N/c2cc(C(=O)Nc3cccc(Cl)c3C)ccc2Cl)C(C)=O)cc1Cl.

What is the InChIKey of 4-chloro-N-(3-chloro-2-methylphenyl)-3-[[1-[2,5-dichloro-4-[[2-[[2-chloro-5-[(3-chloro-2-methylphenyl)carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]benzamide?

The InChIKey is DOGFEHNPFURNDG-DSZBTAPASA-N. The full InChI is InChI=1S/C42H32Cl6N8O6/c1-19-25(43)7-5-9-31(19)49-39(59)23-11-13-27(45)35(15-23)53-55-37(21(3)57)41(61)51-33-17-30(48)34(18-29(33)47)52-42(62)38(22(4)58)56-54-36-16-24(12-14-28(36)46)40(60)50-32-10-6-8-26(44)20(32)2/h5-18,37-38H,1-4H3,(H,49,59)(H,50,60)(H,51,61)(H,52,62)/b55-53+,56-54+.

What are the key properties of 4-chloro-N-(3-chloro-2-methylphenyl)-3-[[1-[2,5-dichloro-4-[[2-[[2-chloro-5-[(3-chloro-2-methylphenyl)carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]benzamide?

4-chloro-N-(3-chloro-2-methylphenyl)-3-[[1-[2,5-dichloro-4-[[2-[[2-chloro-5-[(3-chloro-2-methylphenyl)carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]benzamide has a molecular weight of 957.49 g/mol, XLogP of 12.09, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-(3-chloro-2-methylphenyl)-3-[[1-[2,5-dichloro-4-[[2-[[2-chloro-5-[(3-chloro-2-methylphenyl)carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]benzamide is sourced from PubChem (CID 20781836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).