heptacene

• ChemBase ID: 127660
• Molecular Formular: C30H18
• Molecular Mass: 378.46392
• Monoisotopic Mass: 378.14085058
• SMILES: c1c2cc3cc4ccccc4cc3cc2cc2cc3cc4ccccc4cc3cc12
• Canonical SMILES: c1ccc2c(c1)cc1c(c2)cc2c(c1)cc1c(c2)cc2c(c1)cc1c(c2)cccc1
• InChI: InChI=1S/C30H18/c1-2-6-20-10-24-14-28-18-30-16-26-12-22-8-4-3-7-21(22)11-25(26)15-29(30)17-27(28)13-23(24)9-19(20)5-1/h1-18H
• InChIKey: KDEZIUOWTXJEJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: heptacene
• IUPAC Traditional name: heptacene
• Synonyms: Heptacene

Database IDs

• CAS Number: 258-38-8
• PubChem SID: 162221978
• PubChem CID: 5460712
• Chemspider ID: 4574185
• Wikipedia Title: Heptacene

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.910106
• LogD (pH = 7.4): 7.910106
• Log P: 7.910106
• Molar Refractivity: 124.7592 cm^3
• Polarizability: 56.594666 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false