7-ethylbenzo[a]anthracene

C20H16 — CID 19430

IUPAC7-ethylbenzo[a]anthracene
SMILESCCc1c2ccccc2cc2c1ccc1ccccc12
InChIInChI=1S/C20H16/c1-2-16-18-10-6-4-8-15(18)13-20-17-9-5-3-7-14(17)11-12-19(16)20/h3-13H,2H2,1H3
InChIKeyHBFJJKFTOQAJHO-UHFFFAOYSA-N
MW256.35 g/mol
LogP5.71
Rot. Bonds1

About 7-ethylbenzo[a]anthracene

7-ethylbenzo[a]anthracene (PubChem CID 19430) has the molecular formula C20H16 and a molecular weight of 256.35 g/mol. Its IUPAC name is 7-ethylbenzo[a]anthracene.

Molecular Properties

Compound Name7-ethylbenzo[a]anthracene
PubChem CID19430
Molecular FormulaC20H16
Molecular Weight256.35 g/mol
Exact Mass256.13
IUPAC Name7-ethylbenzo[a]anthracene
SMILESCCc1c2ccccc2cc2c1ccc1ccccc12
InChIInChI=1S/C20H16/c1-2-16-18-10-6-4-8-15(18)13-20-17-9-5-3-7-14(17)11-12-19(16)20/h3-13H,2H2,1H3
InChIKeyHBFJJKFTOQAJHO-UHFFFAOYSA-N
XLogP5.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.35
LogP ≤ 55.71
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 7-ethylbenzo[a]anthracene?
The IUPAC name of 7-ethylbenzo[a]anthracene (CID 19430) is 7-ethylbenzo[a]anthracene.
What is the SMILES notation for 7-ethylbenzo[a]anthracene?
The canonical SMILES for 7-ethylbenzo[a]anthracene is CCc1c2ccccc2cc2c1ccc1ccccc12.
What is the InChIKey of 7-ethylbenzo[a]anthracene?
The InChIKey is HBFJJKFTOQAJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16/c1-2-16-18-10-6-4-8-15(18)13-20-17-9-5-3-7-14(17)11-12-19(16)20/h3-13H,2H2,1H3.
What are the key properties of 7-ethylbenzo[a]anthracene?
7-ethylbenzo[a]anthracene has a molecular weight of 256.35 g/mol, XLogP of 5.71, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethylbenzo[a]anthracene is sourced from PubChem (CID 19430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).