9-methyl-1,2,3,4-tetrahydrobenzo[a]anthracene

C19H18 — CID 177251791

IUPAC9-methyl-1,2,3,4-tetrahydrobenzo[a]anthracene
SMILESCc1ccc2cc3c4c(ccc3cc2c1)CCCC4
InChIInChI=1S/C19H18/c1-13-6-7-15-12-19-16(11-17(15)10-13)9-8-14-4-2-3-5-18(14)19/h6-12H,2-5H2,1H3
InChIKeyYHJFLWUCCSCJGO-UHFFFAOYSA-N
MW246.35 g/mol
LogP5.18
Rot. Bonds

About 9-methyl-1,2,3,4-tetrahydrobenzo[a]anthracene

9-methyl-1,2,3,4-tetrahydrobenzo[a]anthracene (PubChem CID 177251791) has the molecular formula C19H18 and a molecular weight of 246.35 g/mol. Its IUPAC name is 9-methyl-1,2,3,4-tetrahydrobenzo[a]anthracene.

Molecular Properties

Compound Name9-methyl-1,2,3,4-tetrahydrobenzo[a]anthracene
PubChem CID177251791
Molecular FormulaC19H18
Molecular Weight246.35 g/mol
Exact Mass246.14
IUPAC Name9-methyl-1,2,3,4-tetrahydrobenzo[a]anthracene
SMILESCc1ccc2cc3c4c(ccc3cc2c1)CCCC4
InChIInChI=1S/C19H18/c1-13-6-7-15-12-19-16(11-17(15)10-13)9-8-14-4-2-3-5-18(14)19/h6-12H,2-5H2,1H3
InChIKeyYHJFLWUCCSCJGO-UHFFFAOYSA-N
XLogP5.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500246.35
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-1,2,3,4-tetrahydrobenzo[a]anthracene?
The IUPAC name of 9-methyl-1,2,3,4-tetrahydrobenzo[a]anthracene (CID 177251791) is 9-methyl-1,2,3,4-tetrahydrobenzo[a]anthracene.
What is the SMILES notation for 9-methyl-1,2,3,4-tetrahydrobenzo[a]anthracene?
The canonical SMILES for 9-methyl-1,2,3,4-tetrahydrobenzo[a]anthracene is Cc1ccc2cc3c4c(ccc3cc2c1)CCCC4.
What is the InChIKey of 9-methyl-1,2,3,4-tetrahydrobenzo[a]anthracene?
The InChIKey is YHJFLWUCCSCJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18/c1-13-6-7-15-12-19-16(11-17(15)10-13)9-8-14-4-2-3-5-18(14)19/h6-12H,2-5H2,1H3.
What are the key properties of 9-methyl-1,2,3,4-tetrahydrobenzo[a]anthracene?
9-methyl-1,2,3,4-tetrahydrobenzo[a]anthracene has a molecular weight of 246.35 g/mol, XLogP of 5.18, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-1,2,3,4-tetrahydrobenzo[a]anthracene is sourced from PubChem (CID 177251791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).