phenanthrene-1,2,6,7-tetracarboxylic acid

C18H10O8 — CID 22259569

IUPACphenanthrene-1,2,6,7-tetracarboxylic acid
SMILESO=C(O)c1cc2ccc3c(C(=O)O)c(C(=O)O)ccc3c2cc1C(=O)O
InChIInChI=1S/C18H10O8/c19-15(20)10-4-3-8-9(14(10)18(25)26)2-1-7-5-12(16(21)22)13(17(23)24)6-11(7)8/h1-6H,(H,19,20)(H,21,22)(H,23,24)(H,25,26)
InChIKeyCYPCCLLEICQOCV-UHFFFAOYSA-N
MW354.27 g/mol
LogP2.79
Rot. Bonds4

About phenanthrene-1,2,6,7-tetracarboxylic acid

phenanthrene-1,2,6,7-tetracarboxylic acid (PubChem CID 22259569) has the molecular formula C18H10O8 and a molecular weight of 354.27 g/mol. Its IUPAC name is phenanthrene-1,2,6,7-tetracarboxylic acid.

Molecular Properties

Compound Namephenanthrene-1,2,6,7-tetracarboxylic acid
PubChem CID22259569
Molecular FormulaC18H10O8
Molecular Weight354.27 g/mol
Exact Mass354.04
IUPAC Namephenanthrene-1,2,6,7-tetracarboxylic acid
SMILESO=C(O)c1cc2ccc3c(C(=O)O)c(C(=O)O)ccc3c2cc1C(=O)O
InChIInChI=1S/C18H10O8/c19-15(20)10-4-3-8-9(14(10)18(25)26)2-1-7-5-12(16(21)22)13(17(23)24)6-11(7)8/h1-6H,(H,19,20)(H,21,22)(H,23,24)(H,25,26)
InChIKeyCYPCCLLEICQOCV-UHFFFAOYSA-N
XLogP2.79
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.27
LogP ≤ 52.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Bexarotene
CID 82146
Arotinoid acid
CID 5289501
9-Anthracenecarboxylic acid
CID 2201
Pyromellitic Acid
CID 6961
Trimellitic acid
CID 10708
1-Naphthoic acid
CID 6847
2,6-Naphthalenedicarboxylic acid
CID 14357
Florantyrone
CID 10617
Benzoic acid, 2-((1,1'-biphenyl)-4-ylcarbonyl)-
CID 39302
2-Naphthoic acid
CID 7123
[1,1'-Binaphthalene]-8,8'-dicarboxylic acid
CID 94908
2-Benzoylbenzoic Acid
CID 6813

Frequently Asked Questions

What is the IUPAC name of phenanthrene-1,2,6,7-tetracarboxylic acid?
The IUPAC name of phenanthrene-1,2,6,7-tetracarboxylic acid (CID 22259569) is phenanthrene-1,2,6,7-tetracarboxylic acid.
What is the SMILES notation for phenanthrene-1,2,6,7-tetracarboxylic acid?
The canonical SMILES for phenanthrene-1,2,6,7-tetracarboxylic acid is O=C(O)c1cc2ccc3c(C(=O)O)c(C(=O)O)ccc3c2cc1C(=O)O.
What is the InChIKey of phenanthrene-1,2,6,7-tetracarboxylic acid?
The InChIKey is CYPCCLLEICQOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10O8/c19-15(20)10-4-3-8-9(14(10)18(25)26)2-1-7-5-12(16(21)22)13(17(23)24)6-11(7)8/h1-6H,(H,19,20)(H,21,22)(H,23,24)(H,25,26).
What are the key properties of phenanthrene-1,2,6,7-tetracarboxylic acid?
phenanthrene-1,2,6,7-tetracarboxylic acid has a molecular weight of 354.27 g/mol, XLogP of 2.79, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenanthrene-1,2,6,7-tetracarboxylic acid is sourced from PubChem (CID 22259569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).