1,12-dimethylbenzo[c]phenanthrene-5,8-dicarboxylic acid

C22H16O4 — CID 15360952

IUPAC1,12-dimethylbenzo[c]phenanthrene-5,8-dicarboxylic acid
SMILESCc1cccc2c(C(=O)O)cc3cc(C(=O)O)c4cccc(C)c4c3c12
InChIInChI=1S/C22H16O4/c1-11-5-3-7-14-16(21(23)24)9-13-10-17(22(25)26)15-8-4-6-12(2)19(15)20(13)18(11)14/h3-10H,1-2H3,(H,23,24)(H,25,26)
InChIKeyJSFIZABOFZLOKI-UHFFFAOYSA-N
MW344.37 g/mol
LogP5.16
Rot. Bonds2

About 1,12-dimethylbenzo[c]phenanthrene-5,8-dicarboxylic acid

1,12-dimethylbenzo[c]phenanthrene-5,8-dicarboxylic acid (PubChem CID 15360952) has the molecular formula C22H16O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is 1,12-dimethylbenzo[c]phenanthrene-5,8-dicarboxylic acid.

Molecular Properties

Compound Name1,12-dimethylbenzo[c]phenanthrene-5,8-dicarboxylic acid
PubChem CID15360952
Molecular FormulaC22H16O4
Molecular Weight344.37 g/mol
Exact Mass344.10
IUPAC Name1,12-dimethylbenzo[c]phenanthrene-5,8-dicarboxylic acid
SMILESCc1cccc2c(C(=O)O)cc3cc(C(=O)O)c4cccc(C)c4c3c12
InChIInChI=1S/C22H16O4/c1-11-5-3-7-14-16(21(23)24)9-13-10-17(22(25)26)15-8-4-6-12(2)19(15)20(13)18(11)14/h3-10H,1-2H3,(H,23,24)(H,25,26)
InChIKeyJSFIZABOFZLOKI-UHFFFAOYSA-N
XLogP5.16
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.37
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 1,12-dimethylbenzo[c]phenanthrene-5,8-dicarboxylic acid 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

Bexarotene
CID 82146
9-Anthracenecarboxylic acid
CID 2201
1-Naphthoic acid
CID 6847
Arotinoid acid
CID 5289501
3,4-Dimethylbenzoic acid
CID 12073
Benzoic acid, 2-((1,1'-biphenyl)-4-ylcarbonyl)-
CID 39302
2-Naphthoic acid
CID 7123
2,6-Naphthalenedicarboxylic acid
CID 14357
Dimethyl-2,6-naphthalenedicarboxylate
CID 61225
1,4,5,8-Naphthalenetetracarboxylic acid
CID 31422
2-Anthraquinonecarboxylic acid
CID 67030
Vedaprofen
CID 72158

Frequently Asked Questions

What is the IUPAC name of 1,12-dimethylbenzo[c]phenanthrene-5,8-dicarboxylic acid?
The IUPAC name of 1,12-dimethylbenzo[c]phenanthrene-5,8-dicarboxylic acid (CID 15360952) is 1,12-dimethylbenzo[c]phenanthrene-5,8-dicarboxylic acid.
What is the SMILES notation for 1,12-dimethylbenzo[c]phenanthrene-5,8-dicarboxylic acid?
The canonical SMILES for 1,12-dimethylbenzo[c]phenanthrene-5,8-dicarboxylic acid is Cc1cccc2c(C(=O)O)cc3cc(C(=O)O)c4cccc(C)c4c3c12.
What is the InChIKey of 1,12-dimethylbenzo[c]phenanthrene-5,8-dicarboxylic acid?
The InChIKey is JSFIZABOFZLOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O4/c1-11-5-3-7-14-16(21(23)24)9-13-10-17(22(25)26)15-8-4-6-12(2)19(15)20(13)18(11)14/h3-10H,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 1,12-dimethylbenzo[c]phenanthrene-5,8-dicarboxylic acid?
1,12-dimethylbenzo[c]phenanthrene-5,8-dicarboxylic acid has a molecular weight of 344.37 g/mol, XLogP of 5.16, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,12-dimethylbenzo[c]phenanthrene-5,8-dicarboxylic acid is sourced from PubChem (CID 15360952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).