7,12-dimethylbenzo[a]anthracene

C20H16 — CID 6001

IUPAC7,12-dimethylbenzo[a]anthracene
SMILESCc1c2ccccc2c(C)c2c1ccc1ccccc12
InChIInChI=1S/C20H16/c1-13-16-8-5-6-9-17(16)14(2)20-18(13)12-11-15-7-3-4-10-19(15)20/h3-12H,1-2H3
InChIKeyARSRBNBHOADGJU-UHFFFAOYSA-N
MW256.35 g/mol
LogP5.76
Rot. Bonds

About 7,12-dimethylbenzo[a]anthracene

7,12-dimethylbenzo[a]anthracene (PubChem CID 6001) has the molecular formula C20H16 and a molecular weight of 256.35 g/mol. Its IUPAC name is 7,12-dimethylbenzo[a]anthracene.

Molecular Properties

Compound Name7,12-dimethylbenzo[a]anthracene
PubChem CID6001
Molecular FormulaC20H16
Molecular Weight256.35 g/mol
Exact Mass256.13
IUPAC Name7,12-dimethylbenzo[a]anthracene
SMILESCc1c2ccccc2c(C)c2c1ccc1ccccc12
InChIInChI=1S/C20H16/c1-13-16-8-5-6-9-17(16)14(2)20-18(13)12-11-15-7-3-4-10-19(15)20/h3-12H,1-2H3
InChIKeyARSRBNBHOADGJU-UHFFFAOYSA-N
XLogP5.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.35
LogP ≤ 55.76
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
Chrysene
CID 9171

Frequently Asked Questions

What is the IUPAC name of 7,12-dimethylbenzo[a]anthracene?
The IUPAC name of 7,12-dimethylbenzo[a]anthracene (CID 6001) is 7,12-dimethylbenzo[a]anthracene.
What is the SMILES notation for 7,12-dimethylbenzo[a]anthracene?
The canonical SMILES for 7,12-dimethylbenzo[a]anthracene is Cc1c2ccccc2c(C)c2c1ccc1ccccc12.
What is the InChIKey of 7,12-dimethylbenzo[a]anthracene?
The InChIKey is ARSRBNBHOADGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16/c1-13-16-8-5-6-9-17(16)14(2)20-18(13)12-11-15-7-3-4-10-19(15)20/h3-12H,1-2H3.
What are the key properties of 7,12-dimethylbenzo[a]anthracene?
7,12-dimethylbenzo[a]anthracene has a molecular weight of 256.35 g/mol, XLogP of 5.76, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7,12-dimethylbenzo[a]anthracene is sourced from PubChem (CID 6001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).