hexacene-2-carboxylic acid

C27H16O2 — CID 87430666

IUPAChexacene-2-carboxylic acid
SMILESO=C(O)c1ccc2cc3cc4cc5cc6ccccc6cc5cc4cc3cc2c1
InChIInChI=1S/C27H16O2/c28-27(29)19-6-5-18-9-23-14-25-12-21-7-16-3-1-2-4-17(16)8-22(21)13-26(25)15-24(23)11-20(18)10-19/h1-15H,(H,28,29)
InChIKeyZQSUFNZCJAPPPM-UHFFFAOYSA-N
MW372.42 g/mol
LogP7.15
Rot. Bonds1

About hexacene-2-carboxylic acid

hexacene-2-carboxylic acid (PubChem CID 87430666) has the molecular formula C27H16O2 and a molecular weight of 372.42 g/mol. Its IUPAC name is hexacene-2-carboxylic acid.

Molecular Properties

Compound Namehexacene-2-carboxylic acid
PubChem CID87430666
Molecular FormulaC27H16O2
Molecular Weight372.42 g/mol
Exact Mass372.12
IUPAC Namehexacene-2-carboxylic acid
SMILESO=C(O)c1ccc2cc3cc4cc5cc6ccccc6cc5cc4cc3cc2c1
InChIInChI=1S/C27H16O2/c28-27(29)19-6-5-18-9-23-14-25-12-21-7-16-3-1-2-4-17(16)8-22(21)13-26(25)15-24(23)11-20(18)10-19/h1-15H,(H,28,29)
InChIKeyZQSUFNZCJAPPPM-UHFFFAOYSA-N
XLogP7.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.42
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze hexacene-2-carboxylic 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

naphthalene-2-carboxylic acid
CID 175967775
naphthalene-2-carboxylic acid;dihydrochloride
CID 70357946
formaldehyde;naphthalene-2-carboxylic acid
CID 86738660
ethane;naphthalene-2-carboxylic acid;propane
CID 143443534
pentacene-2,6-dicarboxylic acid
CID 88551135
bis(naphthalene-2,6-dicarboxylic acid);zirconium
CID 162353964
CID 67200510
CID 67200510
naphthalene-2,6-dicarboxylic acid;thorium
CID 175461115
naphthalene-2-carboxylic acid;naphthalen-2-ol
CID 161405760
ethene;naphthalene-2,6-dicarboxylic acid
CID 66988682
naphthalene-2,7-dicarboxylic acid;hydrobromide
CID 175255726
magnesium;hydride;naphthalene-2,6-dicarboxylic acid
CID 173052863

Frequently Asked Questions

What is the IUPAC name of hexacene-2-carboxylic acid?
The IUPAC name of hexacene-2-carboxylic acid (CID 87430666) is hexacene-2-carboxylic acid.
What is the SMILES notation for hexacene-2-carboxylic acid?
The canonical SMILES for hexacene-2-carboxylic acid is O=C(O)c1ccc2cc3cc4cc5cc6ccccc6cc5cc4cc3cc2c1.
What is the InChIKey of hexacene-2-carboxylic acid?
The InChIKey is ZQSUFNZCJAPPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16O2/c28-27(29)19-6-5-18-9-23-14-25-12-21-7-16-3-1-2-4-17(16)8-22(21)13-26(25)15-24(23)11-20(18)10-19/h1-15H,(H,28,29).
What are the key properties of hexacene-2-carboxylic acid?
hexacene-2-carboxylic acid has a molecular weight of 372.42 g/mol, XLogP of 7.15, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexacene-2-carboxylic acid is sourced from PubChem (CID 87430666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).