12-methylbenzo[a]anthracene

C19H14 — CID 17026

IUPAC12-methylbenzo[a]anthracene
SMILESCc1c2ccccc2cc2ccc3ccccc3c12
InChIInChI=1S/C19H14/c1-13-17-8-4-3-7-15(17)12-16-11-10-14-6-2-5-9-18(14)19(13)16/h2-12H,1H3
InChIKeyACYOLKMEHHTLAB-UHFFFAOYSA-N
MW242.32 g/mol
LogP5.45
Rot. Bonds

About 12-methylbenzo[a]anthracene

12-methylbenzo[a]anthracene (PubChem CID 17026) has the molecular formula C19H14 and a molecular weight of 242.32 g/mol. Its IUPAC name is 12-methylbenzo[a]anthracene.

Molecular Properties

Compound Name12-methylbenzo[a]anthracene
PubChem CID17026
Molecular FormulaC19H14
Molecular Weight242.32 g/mol
Exact Mass242.11
IUPAC Name12-methylbenzo[a]anthracene
SMILESCc1c2ccccc2cc2ccc3ccccc3c12
InChIInChI=1S/C19H14/c1-13-17-8-4-3-7-15(17)12-16-11-10-14-6-2-5-9-18(14)19(13)16/h2-12H,1H3
InChIKeyACYOLKMEHHTLAB-UHFFFAOYSA-N
XLogP5.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500242.32
LogP ≤ 55.45
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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Related Compounds

Benzo[a]pyrene
CID 2336
Anthracene
CID 8418
Phenanthrene
CID 995
Pyrene
CID 31423
1-Methylnaphthalene
CID 7002
3-Methylcholanthrene
CID 1674
BENZ(a)ANTHRACENE
CID 5954
Benzo(E)Pyrene
CID 9128
Benzo(B)Fluoranthene
CID 9153
Fluoranthene
CID 9154
Benzo(K)Fluoranthene
CID 9158
Acenaphthylene
CID 9161

Frequently Asked Questions

What is the IUPAC name of 12-methylbenzo[a]anthracene?
The IUPAC name of 12-methylbenzo[a]anthracene (CID 17026) is 12-methylbenzo[a]anthracene.
What is the SMILES notation for 12-methylbenzo[a]anthracene?
The canonical SMILES for 12-methylbenzo[a]anthracene is Cc1c2ccccc2cc2ccc3ccccc3c12.
What is the InChIKey of 12-methylbenzo[a]anthracene?
The InChIKey is ACYOLKMEHHTLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14/c1-13-17-8-4-3-7-15(17)12-16-11-10-14-6-2-5-9-18(14)19(13)16/h2-12H,1H3.
What are the key properties of 12-methylbenzo[a]anthracene?
12-methylbenzo[a]anthracene has a molecular weight of 242.32 g/mol, XLogP of 5.45, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methylbenzo[a]anthracene is sourced from PubChem (CID 17026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).