4-[5,6-dinitro-4-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-7-yl]-N,N-diphenylaniline

C42H28N6O4S — CID 89089700

IUPAC4-[5,6-dinitro-4-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-7-yl]-N,N-diphenylaniline
SMILESO=[N+]([O-])c1c([N+](=O)[O-])c(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)c2nsnc2c1-c1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C42H28N6O4S/c49-47(50)41-37(29-21-25-35(26-22-29)45(31-13-5-1-6-14-31)32-15-7-2-8-16-32)39-40(44-53-43-39)38(42(41)48(51)52)30-23-27-36(28-24-30)46(33-17-9-3-10-18-33)34-19-11-4-12-20-34/h1-28H
InChIKeyZRUAGKLIZMJSQZ-UHFFFAOYSA-N
MW712.79 g/mol
LogP11.78
Rot. Bonds10

About 4-[5,6-dinitro-4-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-7-yl]-N,N-diphenylaniline

4-[5,6-dinitro-4-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-7-yl]-N,N-diphenylaniline (PubChem CID 89089700) has the molecular formula C42H28N6O4S and a molecular weight of 712.79 g/mol. Its IUPAC name is 4-[5,6-dinitro-4-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-7-yl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[5,6-dinitro-4-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-7-yl]-N,N-diphenylaniline
PubChem CID89089700
Molecular FormulaC42H28N6O4S
Molecular Weight712.79 g/mol
Exact Mass712.19
IUPAC Name4-[5,6-dinitro-4-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-7-yl]-N,N-diphenylaniline
SMILESO=[N+]([O-])c1c([N+](=O)[O-])c(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)c2nsnc2c1-c1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C42H28N6O4S/c49-47(50)41-37(29-21-25-35(26-22-29)45(31-13-5-1-6-14-31)32-15-7-2-8-16-32)39-40(44-53-43-39)38(42(41)48(51)52)30-23-27-36(28-24-30)46(33-17-9-3-10-18-33)34-19-11-4-12-20-34/h1-28H
InChIKeyZRUAGKLIZMJSQZ-UHFFFAOYSA-N
XLogP11.78
TPSA118.54 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.79
LogP ≤ 511.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5,6-dinitro-4-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-7-yl]-N,N-diphenylaniline?
The IUPAC name of 4-[5,6-dinitro-4-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-7-yl]-N,N-diphenylaniline (CID 89089700) is 4-[5,6-dinitro-4-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-7-yl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[5,6-dinitro-4-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-7-yl]-N,N-diphenylaniline?
The canonical SMILES for 4-[5,6-dinitro-4-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-7-yl]-N,N-diphenylaniline is O=[N+]([O-])c1c([N+](=O)[O-])c(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)c2nsnc2c1-c1ccc(N(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-[5,6-dinitro-4-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-7-yl]-N,N-diphenylaniline?
The InChIKey is ZRUAGKLIZMJSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28N6O4S/c49-47(50)41-37(29-21-25-35(26-22-29)45(31-13-5-1-6-14-31)32-15-7-2-8-16-32)39-40(44-53-43-39)38(42(41)48(51)52)30-23-27-36(28-24-30)46(33-17-9-3-10-18-33)34-19-11-4-12-20-34/h1-28H.
What are the key properties of 4-[5,6-dinitro-4-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-7-yl]-N,N-diphenylaniline?
4-[5,6-dinitro-4-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-7-yl]-N,N-diphenylaniline 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 4-[5,6-dinitro-4-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-7-yl]-N,N-diphenylaniline is sourced from PubChem (CID 89089700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).