N-(4-nitrophenyl)-4-[4-[4-(N-(4-nitrophenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]-N-phenylaniline

C42H28N6O4S — CID 177492463

About N-(4-nitrophenyl)-4-[4-[4-(N-(4-nitrophenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]-N-phenylaniline

N-(4-nitrophenyl)-4-[4-[4-(N-(4-nitrophenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]-N-phenylaniline (PubChem CID 177492463) has the molecular formula C42H28N6O4S and a molecular weight of 712.79 g/mol. Its IUPAC name is N-(4-nitrophenyl)-4-[4-[4-(N-(4-nitrophenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]-N-phenylaniline.

Molecular Properties

• Compound Name: N-(4-nitrophenyl)-4-[4-[4-(N-(4-nitrophenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]-N-phenylaniline
• PubChem CID: 177492463
• Molecular Formula: C42H28N6O4S
• Molecular Weight: 712.79 g/mol
• Exact Mass: 712.19
• IUPAC Name: N-(4-nitrophenyl)-4-[4-[4-(N-(4-nitrophenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]-N-phenylaniline
• SMILES: O=[N+]([O-])c1ccc(N(c2ccccc2)c2ccc(-c3ccc(-c4ccc(N(c5ccccc5)c5ccc([N+](=O)[O-])cc5)cc4)c4nsnc34)cc2)cc1
• InChI: InChI=1S/C42H28N6O4S/c49-47(50)37-23-19-35(20-24-37)45(31-7-3-1-4-8-31)33-15-11-29(12-16-33)39-27-28-40(42-41(39)43-53-44-42)30-13-17-34(18-14-30)46(32-9-5-2-6-10-32)36-21-25-38(26-22-36)48(51)52/h1-28H
• InChIKey: JNETUCLFKGAWNJ-UHFFFAOYSA-N
• XLogP: 11.78
• TPSA: 118.54 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.79
LogP ≤ 5	11.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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 N-(4-nitrophenyl)-4-[4-[4-(N-(4-nitrophenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]-N-phenylaniline?

The IUPAC name of N-(4-nitrophenyl)-4-[4-[4-(N-(4-nitrophenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]-N-phenylaniline (CID 177492463) is N-(4-nitrophenyl)-4-[4-[4-(N-(4-nitrophenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]-N-phenylaniline.

What is the SMILES notation for N-(4-nitrophenyl)-4-[4-[4-(N-(4-nitrophenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]-N-phenylaniline?

The canonical SMILES for N-(4-nitrophenyl)-4-[4-[4-(N-(4-nitrophenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]-N-phenylaniline is O=[N+]([O-])c1ccc(N(c2ccccc2)c2ccc(-c3ccc(-c4ccc(N(c5ccccc5)c5ccc([N+](=O)[O-])cc5)cc4)c4nsnc34)cc2)cc1.

What is the InChIKey of N-(4-nitrophenyl)-4-[4-[4-(N-(4-nitrophenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]-N-phenylaniline?

The InChIKey is JNETUCLFKGAWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28N6O4S/c49-47(50)37-23-19-35(20-24-37)45(31-7-3-1-4-8-31)33-15-11-29(12-16-33)39-27-28-40(42-41(39)43-53-44-42)30-13-17-34(18-14-30)46(32-9-5-2-6-10-32)36-21-25-38(26-22-36)48(51)52/h1-28H.

What are the key properties of N-(4-nitrophenyl)-4-[4-[4-(N-(4-nitrophenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]-N-phenylaniline?

N-(4-nitrophenyl)-4-[4-[4-(N-(4-nitrophenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]-N-phenylaniline has a molecular weight of 712.79 g/mol, XLogP of 11.78, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-nitrophenyl)-4-[4-[4-(N-(4-nitrophenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]-N-phenylaniline is sourced from PubChem (CID 177492463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).