4-methylchrysene

C19H14 — CID 18780

IUPAC4-methylchrysene
SMILESCc1cccc2ccc3c4ccccc4ccc3c12
InChIInChI=1S/C19H14/c1-13-5-4-7-15-10-11-17-16-8-3-2-6-14(16)9-12-18(17)19(13)15/h2-12H,1H3
InChIKeyBLVHWJCLSMYFMT-UHFFFAOYSA-N
MW242.32 g/mol
LogP5.45
Rot. Bonds

About 4-methylchrysene

4-methylchrysene (PubChem CID 18780) has the molecular formula C19H14 and a molecular weight of 242.32 g/mol. Its IUPAC name is 4-methylchrysene.

Molecular Properties

Compound Name4-methylchrysene
PubChem CID18780
Molecular FormulaC19H14
Molecular Weight242.32 g/mol
Exact Mass242.11
IUPAC Name4-methylchrysene
SMILESCc1cccc2ccc3c4ccccc4ccc3c12
InChIInChI=1S/C19H14/c1-13-5-4-7-15-10-11-17-16-8-3-2-6-14(16)9-12-18(17)19(13)15/h2-12H,1H3
InChIKeyBLVHWJCLSMYFMT-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_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methylchrysene?
The IUPAC name of 4-methylchrysene (CID 18780) is 4-methylchrysene.
What is the SMILES notation for 4-methylchrysene?
The canonical SMILES for 4-methylchrysene is Cc1cccc2ccc3c4ccccc4ccc3c12.
What is the InChIKey of 4-methylchrysene?
The InChIKey is BLVHWJCLSMYFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14/c1-13-5-4-7-15-10-11-17-16-8-3-2-6-14(16)9-12-18(17)19(13)15/h2-12H,1H3.
What are the key properties of 4-methylchrysene?
4-methylchrysene 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 4-methylchrysene is sourced from PubChem (CID 18780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).