hexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1(22),2,4,6,8,10,12,14,16,18,20,23-dodecaene

• ChemBase ID: 146409
• Molecular Formular: C24H14
• Molecular Mass: 302.36796
• Monoisotopic Mass: 302.10955045
• SMILES: c1ccc2cc3c4ccc5cccc6c5c4c(cc6)cc3cc2c1
• Canonical SMILES: c1ccc2c(c1)cc1c(c2)cc2c3c1ccc1c3c(cc2)ccc1
• InChI: InChI=1S/C24H14/c1-2-5-18-14-22-20(12-17(18)4-1)13-19-9-8-15-6-3-7-16-10-11-21(22)24(19)23(15)16/h1-14H
• InChIKey: AXSJLZJXXUBRBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexacyclo[14.6.2.0^2,^1^1.0^4,^9.0^1^3,^2^3.0^2^0,^2^4]tetracosa-1(22),2,4,6,8,10,12,14,16,18,20,23-dodecaene
• IUPAC Traditional name: hexacyclo[14.6.2.0^2,^1^1.0^4,^9.0^1^3,^2^3.0^2^0,^2^4]tetracosa-1(22),2,4,6,8,10,12,14,16,18,20,23-dodecaene
• Synonyms: Naphtho[2,1,8-qra]naphthacene; Naphtho[2,3-a]pyrene; 萘并[2,1,8-qra]并四苯; 萘[2,3-a]芘

Database IDs

• CAS Number: 196-42-9
• MDL Number: MFCD00191469
• PubChem SID: 24863777; 162240606
• PubChem CID: 9137

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.262881
• LogD (pH = 7.4): 6.262881
• Log P: 6.262881
• Molar Refractivity: 99.623 cm^3
• Polarizability: 45.44633 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 272-273 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: technical grade
• Empirical Formula (Hill Notation): C24H14

DETAILS

Sigma Aldrich - 380946

Packaging
500 mg in glass bottle