3,5-diamino-2,4-bis(phenyldiazenyl)-6-[(4-phenyldiazenylphenyl)diazenyl]benzoic acid

C31H24N10O2 — CID 89254790

IUPAC3,5-diamino-2,4-bis(phenyldiazenyl)-6-[(4-phenyldiazenylphenyl)diazenyl]benzoic acid
SMILESNc1c(/N=N/c2ccccc2)c(N)c(/N=N/c2ccc(/N=N/c3ccccc3)cc2)c(C(=O)O)c1/N=N/c1ccccc1
InChIInChI=1S/C31H24N10O2/c32-26-28(39-36-21-12-6-2-7-13-21)25(31(42)43)29(27(33)30(26)41-37-22-14-8-3-9-15-22)40-38-24-18-16-23(17-19-24)35-34-20-10-4-1-5-11-20/h1-19H,32-33H2,(H,42,43)/b35-34+,39-36+,40-38+,41-37+
InChIKeyGWVKCBDPVFRYNA-RPZLFSGGSA-N
MW568.60 g/mol
LogP10.21
Rot. Bonds9

About 3,5-diamino-2,4-bis(phenyldiazenyl)-6-[(4-phenyldiazenylphenyl)diazenyl]benzoic acid

3,5-diamino-2,4-bis(phenyldiazenyl)-6-[(4-phenyldiazenylphenyl)diazenyl]benzoic acid (PubChem CID 89254790) has the molecular formula C31H24N10O2 and a molecular weight of 568.60 g/mol. Its IUPAC name is 3,5-diamino-2,4-bis(phenyldiazenyl)-6-[(4-phenyldiazenylphenyl)diazenyl]benzoic acid.

Molecular Properties

Compound Name3,5-diamino-2,4-bis(phenyldiazenyl)-6-[(4-phenyldiazenylphenyl)diazenyl]benzoic acid
PubChem CID89254790
Molecular FormulaC31H24N10O2
Molecular Weight568.60 g/mol
Exact Mass568.21
IUPAC Name3,5-diamino-2,4-bis(phenyldiazenyl)-6-[(4-phenyldiazenylphenyl)diazenyl]benzoic acid
SMILESNc1c(/N=N/c2ccccc2)c(N)c(/N=N/c2ccc(/N=N/c3ccccc3)cc2)c(C(=O)O)c1/N=N/c1ccccc1
InChIInChI=1S/C31H24N10O2/c32-26-28(39-36-21-12-6-2-7-13-21)25(31(42)43)29(27(33)30(26)41-37-22-14-8-3-9-15-22)40-38-24-18-16-23(17-19-24)35-34-20-10-4-1-5-11-20/h1-19H,32-33H2,(H,42,43)/b35-34+,39-36+,40-38+,41-37+
InChIKeyGWVKCBDPVFRYNA-RPZLFSGGSA-N
XLogP10.21
TPSA188.22 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500568.60
LogP ≤ 510.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-2,4-bis(phenyldiazenyl)-6-[(4-phenyldiazenylphenyl)diazenyl]benzoic acid?
The IUPAC name of 3,5-diamino-2,4-bis(phenyldiazenyl)-6-[(4-phenyldiazenylphenyl)diazenyl]benzoic acid (CID 89254790) is 3,5-diamino-2,4-bis(phenyldiazenyl)-6-[(4-phenyldiazenylphenyl)diazenyl]benzoic acid.
What is the SMILES notation for 3,5-diamino-2,4-bis(phenyldiazenyl)-6-[(4-phenyldiazenylphenyl)diazenyl]benzoic acid?
The canonical SMILES for 3,5-diamino-2,4-bis(phenyldiazenyl)-6-[(4-phenyldiazenylphenyl)diazenyl]benzoic acid is Nc1c(/N=N/c2ccccc2)c(N)c(/N=N/c2ccc(/N=N/c3ccccc3)cc2)c(C(=O)O)c1/N=N/c1ccccc1.
What is the InChIKey of 3,5-diamino-2,4-bis(phenyldiazenyl)-6-[(4-phenyldiazenylphenyl)diazenyl]benzoic acid?
The InChIKey is GWVKCBDPVFRYNA-RPZLFSGGSA-N. The full InChI is InChI=1S/C31H24N10O2/c32-26-28(39-36-21-12-6-2-7-13-21)25(31(42)43)29(27(33)30(26)41-37-22-14-8-3-9-15-22)40-38-24-18-16-23(17-19-24)35-34-20-10-4-1-5-11-20/h1-19H,32-33H2,(H,42,43)/b35-34+,39-36+,40-38+,41-37+.
What are the key properties of 3,5-diamino-2,4-bis(phenyldiazenyl)-6-[(4-phenyldiazenylphenyl)diazenyl]benzoic acid?
3,5-diamino-2,4-bis(phenyldiazenyl)-6-[(4-phenyldiazenylphenyl)diazenyl]benzoic acid has a molecular weight of 568.60 g/mol, XLogP of 10.21, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-2,4-bis(phenyldiazenyl)-6-[(4-phenyldiazenylphenyl)diazenyl]benzoic acid is sourced from PubChem (CID 89254790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).