(2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-yl)benzene

• ChemBase ID: 146460
• Molecular Formular: C35H26
• Molecular Mass: 446.58094
• Monoisotopic Mass: 446.20345083
• SMILES: c1ccc(cc1)C1C(=C(C(=C1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)C1C(=C(C(=C1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C35H26/c1-6-16-26(17-7-1)31-32(27-18-8-2-9-19-27)34(29-22-12-4-13-23-29)35(30-24-14-5-15-25-30)33(31)28-20-10-3-11-21-28/h1-25,31H
• InChIKey: YGLVWOUNCXBPJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-yl)benzene
• IUPAC Traditional name: (2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-yl)benzene
• Synonyms: Pentaphenylcyclopentadiene; 1,2,3,4,5-Pentaphenyl-1,3-cyclopentadiene; 五苯基环戊二烯; 1,2,3,4,5-五苯基-1,3-环戊二烯

Database IDs

• CAS Number: 2519-10-0
• MDL Number: MFCD00012263; MFCD09909572
• PubChem SID: 24858418; 162240656
• PubChem CID: 635023

CALCULATED PROPERTIES

• Acid pKa: 9.584609
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 8.983381
• LogD (pH = 7.4): 8.980594
• Log P: 8.9834175
• Molar Refractivity: 147.3898 cm^3
• Polarizability: 57.324833 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 254-256 °C(lit.); 254-257°C

Safety Information

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

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C35H26

DETAILS

Sigma Aldrich - 305286

Packaging
1 g in glass bottle