2,9-dimethylpentacene

C24H18 — CID 11460950

IUPAC2,9-dimethylpentacene
SMILESCc1ccc2cc3cc4cc5cc(C)ccc5cc4cc3cc2c1
InChIInChI=1S/C24H18/c1-15-3-5-17-9-21-14-24-12-20-8-16(2)4-6-18(20)10-22(24)13-23(21)11-19(17)7-15/h3-14H,1-2H3
InChIKeyRJFAQKFYZBVTSH-UHFFFAOYSA-N
MW306.41 g/mol
LogP6.92
Rot. Bonds

About 2,9-dimethylpentacene

2,9-dimethylpentacene (PubChem CID 11460950) has the molecular formula C24H18 and a molecular weight of 306.41 g/mol. Its IUPAC name is 2,9-dimethylpentacene.

Molecular Properties

Compound Name2,9-dimethylpentacene
PubChem CID11460950
Molecular FormulaC24H18
Molecular Weight306.41 g/mol
Exact Mass306.14
IUPAC Name2,9-dimethylpentacene
SMILESCc1ccc2cc3cc4cc5cc(C)ccc5cc4cc3cc2c1
InChIInChI=1S/C24H18/c1-15-3-5-17-9-21-14-24-12-20-8-16(2)4-6-18(20)10-22(24)13-23(21)11-19(17)7-15/h3-14H,1-2H3
InChIKeyRJFAQKFYZBVTSH-UHFFFAOYSA-N
XLogP6.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.41
LogP ≤ 56.92
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 2,9-dimethylpentacene?
The IUPAC name of 2,9-dimethylpentacene (CID 11460950) is 2,9-dimethylpentacene.
What is the SMILES notation for 2,9-dimethylpentacene?
The canonical SMILES for 2,9-dimethylpentacene is Cc1ccc2cc3cc4cc5cc(C)ccc5cc4cc3cc2c1.
What is the InChIKey of 2,9-dimethylpentacene?
The InChIKey is RJFAQKFYZBVTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18/c1-15-3-5-17-9-21-14-24-12-20-8-16(2)4-6-18(20)10-22(24)13-23(21)11-19(17)7-15/h3-14H,1-2H3.
What are the key properties of 2,9-dimethylpentacene?
2,9-dimethylpentacene has a molecular weight of 306.41 g/mol, XLogP of 6.92, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-dimethylpentacene is sourced from PubChem (CID 11460950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).