(1R,6R)-1,6-bis(2-chlorophenyl)-1,6-diphenylhexa-2,4-diyne-1,6-diol

• ChemBase ID: 132913
• Molecular Formular: C30H20Cl2O2
• Molecular Mass: 483.3846
• Monoisotopic Mass: 482.08403524
• SMILES: c1ccc(cc1)C(C#CC#CC(c1ccccc1)(c1ccccc1Cl)O)(c1ccccc1Cl)O
• Canonical SMILES: Clc1ccccc1C(c1ccccc1)(C#CC#CC(c1ccccc1Cl)(c1ccccc1)O)O
• InChI: InChI=1S/C30H20Cl2O2/c31-27-19-9-7-17-25(27)29(33,23-13-3-1-4-14-23)21-11-12-22-30(34,24-15-5-2-6-16-24)26-18-8-10-20-28(26)32/h1-10,13-20,33-34H/t29-,30-/m0/s1
• InChIKey: CJETXAUUVYDHTN-KYJUHHDHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,6R)-1,6-bis(2-chlorophenyl)-1,6-diphenylhexa-2,4-diyne-1,6-diol
• IUPAC Traditional name: (1R,6R)-1,6-bis(2-chlorophenyl)-1,6-diphenylhexa-2,4-diyne-1,6-diol
• Synonyms: (-)-1,6-Bis(2-chlorophenyl)-1,6-diphenyl-2,4-hexadiyne-1,6-diol; (-)-1,6-双(2-氯苯基)-1,6-二苯基-2,4-己二炔-1,6-二醇

Database IDs

• CAS Number: 96158-84-8
• MDL Number: MFCD00135912
• PubChem SID: 24892431; 162227190
• PubChem CID: 7004993

CALCULATED PROPERTIES

• Acid pKa: 11.186679
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 7.534622
• LogD (pH = 7.4): 7.534552
• Log P: 7.534623
• Molar Refractivity: 139.262 cm^3
• Polarizability: 52.919662 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C