1-benzyl-6-methylpyrene

C24H18 — CID 143438627

IUPAC1-benzyl-6-methylpyrene
SMILESCc1ccc2ccc3c(Cc4ccccc4)ccc4ccc1c2c43
InChIInChI=1S/C24H18/c1-16-7-8-18-12-14-22-20(15-17-5-3-2-4-6-17)10-9-19-11-13-21(16)23(18)24(19)22/h2-14H,15H2,1H3
InChIKeyPKUUAMWFZYMYGM-UHFFFAOYSA-N
MW306.41 g/mol
LogP6.48
Rot. Bonds2

About 1-benzyl-6-methylpyrene

1-benzyl-6-methylpyrene (PubChem CID 143438627) has the molecular formula C24H18 and a molecular weight of 306.41 g/mol. Its IUPAC name is 1-benzyl-6-methylpyrene.

Molecular Properties

Compound Name1-benzyl-6-methylpyrene
PubChem CID143438627
Molecular FormulaC24H18
Molecular Weight306.41 g/mol
Exact Mass306.14
IUPAC Name1-benzyl-6-methylpyrene
SMILESCc1ccc2ccc3c(Cc4ccccc4)ccc4ccc1c2c43
InChIInChI=1S/C24H18/c1-16-7-8-18-12-14-22-20(15-17-5-3-2-4-6-17)10-9-19-11-13-21(16)23(18)24(19)22/h2-14H,15H2,1H3
InChIKeyPKUUAMWFZYMYGM-UHFFFAOYSA-N
XLogP6.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.41
LogP ≤ 56.48
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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Related Compounds

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1,4-dibenzyl-2,5-dimethylbenzene
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3-benzylpyren-1-ol
CID 174490060
1-benzyl-2-chloro-3,4-dimethylbenzene
CID 141001175
2,8-dimethyl-1-phenylpyrene
CID 175605682
methanamine;1-methyl-4-phenylbenzene;1-methylpyrene;propane
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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6-methylpyrene?
The IUPAC name of 1-benzyl-6-methylpyrene (CID 143438627) is 1-benzyl-6-methylpyrene.
What is the SMILES notation for 1-benzyl-6-methylpyrene?
The canonical SMILES for 1-benzyl-6-methylpyrene is Cc1ccc2ccc3c(Cc4ccccc4)ccc4ccc1c2c43.
What is the InChIKey of 1-benzyl-6-methylpyrene?
The InChIKey is PKUUAMWFZYMYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18/c1-16-7-8-18-12-14-22-20(15-17-5-3-2-4-6-17)10-9-19-11-13-21(16)23(18)24(19)22/h2-14H,15H2,1H3.
What are the key properties of 1-benzyl-6-methylpyrene?
1-benzyl-6-methylpyrene has a molecular weight of 306.41 g/mol, XLogP of 6.48, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6-methylpyrene is sourced from PubChem (CID 143438627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).