1,4-dicyclohexyl-2,5-bis(prop-1-yn-1-yl)benzene

• ChemBase ID: 135786
• Molecular Formular: C24H30
• Molecular Mass: 318.495
• Monoisotopic Mass: 318.23475096
• SMILES: CC#Cc1cc(c(cc1C1CCCCC1)C#CC)C1CCCCC1
• Canonical SMILES: CC#Cc1cc(C2CCCCC2)c(cc1C1CCCCC1)C#CC
• InChI: InChI=1S/C24H30/c1-3-11-21-17-24(20-15-9-6-10-16-20)22(12-4-2)18-23(21)19-13-7-5-8-14-19/h17-20H,5-10,13-16H2,1-2H3
• InChIKey: NWICGNAQQCRZNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dicyclohexyl-2,5-bis(prop-1-yn-1-yl)benzene
• IUPAC Traditional name: 1,4-dicyclohexyl-2,5-bis(prop-1-yn-1-yl)benzene
• Synonyms: 1,4-Dicyclohexyl-2,5-di-1-propynylbenzene; 1,4-二环己基-2,5-二-1-丙炔苯

Database IDs

• CAS Number: 236407-35-5
• MDL Number: MFCD05865200
• PubChem SID: 24882784; 162230058
• PubChem CID: 16217722

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 8.177755
• LogD (pH = 7.4): 8.177755
• Log P: 8.177755
• Molar Refractivity: 99.7874 cm^3
• Polarizability: 39.738102 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 224-228 °C(lit.)

Safety Information

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

Product Information

• Empirical Formula (Hill Notation): C24H30