benzo[a]anthracene

C18H12 — CID 5954

IUPACbenzo[a]anthracene
SMILESc1ccc2cc3c(ccc4ccccc43)cc2c1
InChIInChI=1S/C18H12/c1-2-7-15-12-18-16(11-14(15)6-1)10-9-13-5-3-4-8-17(13)18/h1-12H
InChIKeyDXBHBZVCASKNBY-UHFFFAOYSA-N
MW228.29 g/mol
LogP5.15
Rot. Bonds

About benzo[a]anthracene

benzo[a]anthracene (PubChem CID 5954) has the molecular formula C18H12 and a molecular weight of 228.29 g/mol. Its IUPAC name is benzo[a]anthracene.

Molecular Properties

Compound Namebenzo[a]anthracene
PubChem CID5954
Molecular FormulaC18H12
Molecular Weight228.29 g/mol
Exact Mass228.09
IUPAC Namebenzo[a]anthracene
SMILESc1ccc2cc3c(ccc4ccccc43)cc2c1
InChIInChI=1S/C18H12/c1-2-7-15-12-18-16(11-14(15)6-1)10-9-13-5-3-4-8-17(13)18/h1-12H
InChIKeyDXBHBZVCASKNBY-UHFFFAOYSA-N
XLogP5.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500228.29
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzo[a]anthracene?
The IUPAC name of benzo[a]anthracene (CID 5954) is benzo[a]anthracene.
What is the SMILES notation for benzo[a]anthracene?
The canonical SMILES for benzo[a]anthracene is c1ccc2cc3c(ccc4ccccc43)cc2c1.
What is the InChIKey of benzo[a]anthracene?
The InChIKey is DXBHBZVCASKNBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12/c1-2-7-15-12-18-16(11-14(15)6-1)10-9-13-5-3-4-8-17(13)18/h1-12H.
What are the key properties of benzo[a]anthracene?
benzo[a]anthracene has a molecular weight of 228.29 g/mol, XLogP of 5.15, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzo[a]anthracene is sourced from PubChem (CID 5954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).