hexacyclo[10.10.2.02,11.04,9.016,24.019,23]tetracosa-1(22),2,4,6,8,10,12,14,16,18,20,23-dodecaene

• ChemBase ID: 174971
• Molecular Formular: C24H14
• Molecular Mass: 302.36796
• Monoisotopic Mass: 302.10955045
• SMILES: c1ccc2c(c1)cc1c(c2)c2c3c4c1cccc4ccc3ccc2
• Canonical SMILES: c1ccc2c(c1)cc1c(c2)c2cccc3c2c2c1cccc2cc3
• InChI: InChI=1S/C24H14/c1-2-6-18-14-22-20-10-4-8-16-12-11-15-7-3-9-19(23(15)24(16)20)21(22)13-17(18)5-1/h1-14H
• InChIKey: SRCZXQXKBVWAFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexacyclo[10.10.2.0^2,^1^1.0^4,^9.0^1^6,^2^4.0^1^9,^2^3]tetracosa-1(22),2,4,6,8,10,12,14,16,18,20,23-dodecaene
• IUPAC Traditional name: hexacyclo[10.10.2.0^2,^1^1.0^4,^9.0^1^6,^2^4.0^1^9,^2^3]tetracosa-1(22),2,4,6,8,10,12,14,16,18,20,23-dodecaene
• Synonyms: Dibenzo[de,qr]naphthacene; Dibenzo[de,qr]tetracene; Naphtho-(2',3':4,5)-pyrene; Naphtho[2,3-e]pyrene

Database IDs

• CAS Number: 193-09-9
• PubChem SID: 164230881
• PubChem CID: 9129

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: 45.449623 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - N368020

Naphtho[2,3-e]pyrene is a polycyclic aomatic hydrocarbon (PAH) with carcinogenicity. Naphtho[2,3-e]pyrene is one of the C24H14 PAH that displayed mutagenicity in human cells expressing CYP1A1.

REFERENCES

• Yan, L.S.: Carcinogenesis6, 1 (1985)
• Durant, J.L. et al.: Mutat. Res. Gen. Toxicol. Environ. Mutagen., 446, 1 (1985)