CID 57354251

C54H42AlN9O9S3-3 — CID 57354251

IUPAC—
SMILESO=S(=O)([O-])c1cccc(/N=N/c2ccc(Nc3ccccc3)cc2)c1.O=S(=O)([O-])c1cccc(/N=N/c2ccc(Nc3ccccc3)cc2)c1.O=S(=O)([O-])c1cccc(/N=N/c2ccc(Nc3ccccc3)cc2)c1.[Al]
InChIInChI=1S/3C18H15N3O3S.Al/c3*22-25(23,24)18-8-4-7-17(13-18)21-20-16-11-9-15(10-12-16)19-14-5-2-1-3-6-14;/h3*1-13,19H,(H,22,23,24);/p-3/b3*21-20+;
InChIKeyZXYVCJSIDVDJFC-NSBRJOFOSA-K
MW1084.17 g/mol
LogP13.87
Rot. Bonds15

About CID 57354251

CID 57354251 (PubChem CID 57354251) has the molecular formula C54H42AlN9O9S3-3 and a molecular weight of 1084.17 g/mol.

Molecular Properties

Compound NameCID 57354251
PubChem CID57354251
Molecular FormulaC54H42AlN9O9S3-3
Molecular Weight1084.17 g/mol
Exact Mass1083.21
IUPAC Name—
SMILESO=S(=O)([O-])c1cccc(/N=N/c2ccc(Nc3ccccc3)cc2)c1.O=S(=O)([O-])c1cccc(/N=N/c2ccc(Nc3ccccc3)cc2)c1.O=S(=O)([O-])c1cccc(/N=N/c2ccc(Nc3ccccc3)cc2)c1.[Al]
InChIInChI=1S/3C18H15N3O3S.Al/c3*22-25(23,24)18-8-4-7-17(13-18)21-20-16-11-9-15(10-12-16)19-14-5-2-1-3-6-14;/h3*1-13,19H,(H,22,23,24);/p-3/b3*21-20+;
InChIKeyZXYVCJSIDVDJFC-NSBRJOFOSA-K
XLogP13.87
TPSA281.85 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001084.17
LogP ≤ 513.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze CID 57354251 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 50987199
CID 50987199
[3-[(4-anilinophenyl)diazenyl]phenyl] sulfite
CID 57041288
4-[[4-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]benzenesulfonate
CID 4263355
[3-(4-methylphenyl)sulfonylphenyl]-phenyldiazene
CID 162399692
dibismuth;N-phenylaniline;trisulfate
CID 174856272
3-[(4-phenyldiazenylphenyl)sulfamoyl]benzoate
CID 7573875
4-[(2-bromo-4-ethenylsulfonylphenyl)diazenyl]-N-phenylaniline
CID 3023954
3-hydroxy-4-phenyldiazenylnaphthalene-2,7-disulfonate
CID 3947723
sodium 3-chloro-4-[5-methyl-3-oxo-4-[[3-(phenylsulfamoyl)phenyl]diazenyl]-1H-pyrazol-2-yl]benzenesulfonate
CID 135853478
disodium;2-carboxy-4-[[3-[3-[(3-carboxy-4-oxidophenyl)diazenyl]phenyl]sulfonylphenyl]diazenyl]phenolate
CID 135409868
2-[(4-anilinophenyl)diazenyl]-4-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
CID 20571632
4-[(1-methylpyridin-1-ium-3-yl)diazenyl]-N-phenylaniline
CID 18720656

Frequently Asked Questions

What is the IUPAC name of CID 57354251?
The IUPAC name of CID 57354251 (CID 57354251) is not available.
What is the SMILES notation for CID 57354251?
The canonical SMILES for CID 57354251 is O=S(=O)([O-])c1cccc(/N=N/c2ccc(Nc3ccccc3)cc2)c1.O=S(=O)([O-])c1cccc(/N=N/c2ccc(Nc3ccccc3)cc2)c1.O=S(=O)([O-])c1cccc(/N=N/c2ccc(Nc3ccccc3)cc2)c1.[Al].
What is the InChIKey of CID 57354251?
The InChIKey is ZXYVCJSIDVDJFC-NSBRJOFOSA-K. The full InChI is InChI=1S/3C18H15N3O3S.Al/c3*22-25(23,24)18-8-4-7-17(13-18)21-20-16-11-9-15(10-12-16)19-14-5-2-1-3-6-14;/h3*1-13,19H,(H,22,23,24);/p-3/b3*21-20+;.
What are the key properties of CID 57354251?
CID 57354251 has a molecular weight of 1084.17 g/mol, XLogP of 13.87, 15 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 57354251 is sourced from PubChem (CID 57354251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).