(2,3,4-triphenylcyclopenta-1,3-dien-1-yl)benzene

• ChemBase ID: 137483
• Molecular Formular: C29H22
• Molecular Mass: 370.48498
• Monoisotopic Mass: 370.1721507
• SMILES: c1ccc(cc1)C1=C(C(=C(C1)c1ccccc1)c1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)C1=C(c2ccccc2)C(=C(C1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C29H22/c1-5-13-22(14-6-1)26-21-27(23-15-7-2-8-16-23)29(25-19-11-4-12-20-25)28(26)24-17-9-3-10-18-24/h1-20H,21H2
• InChIKey: JCXLYAWYOTYWKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3,4-triphenylcyclopenta-1,3-dien-1-yl)benzene
• IUPAC Traditional name: (2,3,4-triphenylcyclopenta-1,3-dien-1-yl)benzene
• Synonyms: 1,2,3,4-Tetraphenyl-1,3-cyclopentadiene; 1,2,3,4-四苯基-1,3-环戊二烯

Database IDs

• CAS Number: 15570-45-3
• EC Number: 239-619-8
• MDL Number: MFCD00001355
• PubChem SID: 24869624; 162231745
• PubChem CID: 84991

CALCULATED PROPERTIES

• Acid pKa: 10.192397
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.5625854
• LogD (pH = 7.4): 7.561896
• Log P: 7.5625944
• Molar Refractivity: 122.7462 cm^3
• Polarizability: 47.67993 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 180-182 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 90%; 95%
• Grade: technical grade
• Empirical Formula (Hill Notation): C29H22

DETAILS

Sigma Aldrich - 459968

Packaging
1 g in glass bottle