3,9-dimethyl-12,12a-dihydrobenzo[a]anthracene

C20H18 — CID 5051862

IUPAC3,9-dimethyl-12,12a-dihydrobenzo[a]anthracene
SMILESCc1ccc2c(c1)C=C1C=Cc3cc(C)ccc3C1C2
InChIInChI=1S/C20H18/c1-13-3-5-15-12-20-17(11-18(15)10-13)7-6-16-9-14(2)4-8-19(16)20/h3-11,20H,12H2,1-2H3
InChIKeyKRHQSLOSXFQSPL-UHFFFAOYSA-N
MW258.36 g/mol
LogP5.05
Rot. Bonds

About 3,9-dimethyl-12,12a-dihydrobenzo[a]anthracene

3,9-dimethyl-12,12a-dihydrobenzo[a]anthracene (PubChem CID 5051862) has the molecular formula C20H18 and a molecular weight of 258.36 g/mol. Its IUPAC name is 3,9-dimethyl-12,12a-dihydrobenzo[a]anthracene.

Molecular Properties

Compound Name3,9-dimethyl-12,12a-dihydrobenzo[a]anthracene
PubChem CID5051862
Molecular FormulaC20H18
Molecular Weight258.36 g/mol
Exact Mass258.14
IUPAC Name3,9-dimethyl-12,12a-dihydrobenzo[a]anthracene
SMILESCc1ccc2c(c1)C=C1C=Cc3cc(C)ccc3C1C2
InChIInChI=1S/C20H18/c1-13-3-5-15-12-20-17(11-18(15)10-13)7-6-16-9-14(2)4-8-19(16)20/h3-11,20H,12H2,1-2H3
InChIKeyKRHQSLOSXFQSPL-UHFFFAOYSA-N
XLogP5.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.36
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 3,9-dimethyl-12,12a-dihydrobenzo[a]anthracene?
The IUPAC name of 3,9-dimethyl-12,12a-dihydrobenzo[a]anthracene (CID 5051862) is 3,9-dimethyl-12,12a-dihydrobenzo[a]anthracene.
What is the SMILES notation for 3,9-dimethyl-12,12a-dihydrobenzo[a]anthracene?
The canonical SMILES for 3,9-dimethyl-12,12a-dihydrobenzo[a]anthracene is Cc1ccc2c(c1)C=C1C=Cc3cc(C)ccc3C1C2.
What is the InChIKey of 3,9-dimethyl-12,12a-dihydrobenzo[a]anthracene?
The InChIKey is KRHQSLOSXFQSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18/c1-13-3-5-15-12-20-17(11-18(15)10-13)7-6-16-9-14(2)4-8-19(16)20/h3-11,20H,12H2,1-2H3.
What are the key properties of 3,9-dimethyl-12,12a-dihydrobenzo[a]anthracene?
3,9-dimethyl-12,12a-dihydrobenzo[a]anthracene has a molecular weight of 258.36 g/mol, XLogP of 5.05, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-dimethyl-12,12a-dihydrobenzo[a]anthracene is sourced from PubChem (CID 5051862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).