pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15(20),16,18-nonaene

• ChemBase ID: 130030
• Molecular Formular: C20H14
• Molecular Mass: 254.32516
• Monoisotopic Mass: 254.10955045
• SMILES: c12ccccc1C1c3c(cccc3)C2c2c1cccc2
• Canonical SMILES: c1ccc2c(c1)C1c3c(C2c2c1cccc2)cccc3
• InChI: InChI=1S/C20H14/c1-2-8-14-13(7-1)19-15-9-3-5-11-17(15)20(14)18-12-6-4-10-16(18)19/h1-12,19-20H
• InChIKey: NGDCLPXRKSWRPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentacyclo[6.6.6.0^2,^7.0^9,^1^4.0^1^5,^2^0]icosa-2,4,6,9,11,13,15(20),16,18-nonaene; pentacyclo[6.6.6.0^2,^7.0^9,^1^4.0^1^5,^2^0]icosa-2,4,6,9(14),10,12,15(20),16,18-nonaene
• IUPAC Traditional name: pentacyclo[6.6.6.0^2,^7.0^9,^1^4.0^1^5,^2^0]icosa-2,4,6,9,11,13,15(20),16,18-nonaene; triptycene
• Synonyms: 9,10-o-Benzeno-9,10-dihydroanthracene; Triptycene; Triptycene; 三苯烯; 三蝶烯

Database IDs

• CAS Number: 477-75-8
• EC Number: 207-519-3
• MDL Number: MFCD00003813
• PubChem SID: 162224315; 24847337
• PubChem CID: 92764
• Wikipedia Title: Triptycene

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.0519886
• LogD (pH = 7.4): 5.0519886
• Log P: 5.0519886
• Molar Refractivity: 82.7036 cm^3
• Polarizability: 31.700878 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 252 - 256 °C; 252-254 °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: 98%
• Empirical Formula (Hill Notation): C20H14

DETAILS

Sigma Aldrich - 117617

Packaging
1, 10 g in glass bottle