3-(3-nitrophenyl)-N-[3-[3-(3-nitrophenyl)prop-2-enoylamino]-4-phenyldiazenylphenyl]prop-2-enamide

C30H22N6O6 — CID 4192705

About 3-(3-nitrophenyl)-N-[3-[3-(3-nitrophenyl)prop-2-enoylamino]-4-phenyldiazenylphenyl]prop-2-enamide

3-(3-nitrophenyl)-N-[3-[3-(3-nitrophenyl)prop-2-enoylamino]-4-phenyldiazenylphenyl]prop-2-enamide (PubChem CID 4192705) has the molecular formula C30H22N6O6 and a molecular weight of 562.54 g/mol. Its IUPAC name is 3-(3-nitrophenyl)-N-[3-[3-(3-nitrophenyl)prop-2-enoylamino]-4-phenyldiazenylphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-(3-nitrophenyl)-N-[3-[3-(3-nitrophenyl)prop-2-enoylamino]-4-phenyldiazenylphenyl]prop-2-enamide
• PubChem CID: 4192705
• Molecular Formula: C30H22N6O6
• Molecular Weight: 562.54 g/mol
• Exact Mass: 562.16
• IUPAC Name: 3-(3-nitrophenyl)-N-[3-[3-(3-nitrophenyl)prop-2-enoylamino]-4-phenyldiazenylphenyl]prop-2-enamide
• SMILES: O=C(C=Cc1cccc([N+](=O)[O-])c1)Nc1ccc(/N=N/c2ccccc2)c(NC(=O)C=Cc2cccc([N+](=O)[O-])c2)c1
• InChI: InChI=1S/C30H22N6O6/c37-29(16-12-21-6-4-10-25(18-21)35(39)40)31-24-14-15-27(34-33-23-8-2-1-3-9-23)28(20-24)32-30(38)17-13-22-7-5-11-26(19-22)36(41)42/h1-20H,(H,31,37)(H,32,38)/b16-12?,17-13?,34-33+
• InChIKey: KLWUECTWPJWJGK-SGWFMVAVSA-N
• XLogP: 7.22
• TPSA: 169.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.54
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3-nitrophenyl)-N-[3-[3-(3-nitrophenyl)prop-2-enoylamino]-4-phenyldiazenylphenyl]prop-2-enamide?

The IUPAC name of 3-(3-nitrophenyl)-N-[3-[3-(3-nitrophenyl)prop-2-enoylamino]-4-phenyldiazenylphenyl]prop-2-enamide (CID 4192705) is 3-(3-nitrophenyl)-N-[3-[3-(3-nitrophenyl)prop-2-enoylamino]-4-phenyldiazenylphenyl]prop-2-enamide.

What is the SMILES notation for 3-(3-nitrophenyl)-N-[3-[3-(3-nitrophenyl)prop-2-enoylamino]-4-phenyldiazenylphenyl]prop-2-enamide?

The canonical SMILES for 3-(3-nitrophenyl)-N-[3-[3-(3-nitrophenyl)prop-2-enoylamino]-4-phenyldiazenylphenyl]prop-2-enamide is O=C(C=Cc1cccc([N+](=O)[O-])c1)Nc1ccc(/N=N/c2ccccc2)c(NC(=O)C=Cc2cccc([N+](=O)[O-])c2)c1.

What is the InChIKey of 3-(3-nitrophenyl)-N-[3-[3-(3-nitrophenyl)prop-2-enoylamino]-4-phenyldiazenylphenyl]prop-2-enamide?

The InChIKey is KLWUECTWPJWJGK-SGWFMVAVSA-N. The full InChI is InChI=1S/C30H22N6O6/c37-29(16-12-21-6-4-10-25(18-21)35(39)40)31-24-14-15-27(34-33-23-8-2-1-3-9-23)28(20-24)32-30(38)17-13-22-7-5-11-26(19-22)36(41)42/h1-20H,(H,31,37)(H,32,38)/b16-12?,17-13?,34-33+.

What are the key properties of 3-(3-nitrophenyl)-N-[3-[3-(3-nitrophenyl)prop-2-enoylamino]-4-phenyldiazenylphenyl]prop-2-enamide?

3-(3-nitrophenyl)-N-[3-[3-(3-nitrophenyl)prop-2-enoylamino]-4-phenyldiazenylphenyl]prop-2-enamide has a molecular weight of 562.54 g/mol, XLogP of 7.22, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-nitrophenyl)-N-[3-[3-(3-nitrophenyl)prop-2-enoylamino]-4-phenyldiazenylphenyl]prop-2-enamide is sourced from PubChem (CID 4192705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).