1λ5,5λ5-diazatetracyclo[7.6.2.05,17.012,16]heptadeca-1(15),5,7,9(17),10,12(16),13-heptaene-1,5-bis(ylium) dibromide

• ChemBase ID: 131979
• Molecular Formular: C15H14Br2N2
• Molecular Mass: 382.09306
• Monoisotopic Mass: 379.95237246
• SMILES: c1cc2c3c4c1ccc[n+]4CCC[n+]3ccc2.[Br-].[Br-]
• Canonical SMILES: C1C[n+]2cccc3c2c2[n+](C1)cccc2cc3.[Br-].[Br-]
• InChI: InChI=1S/C15H14N2.2BrH/c1-4-12-6-7-13-5-2-9-17-11-3-10-16(8-1)14(12)15(13)17;;/h1-2,4-9H,3,10-11H2;2*1H/q+2;;/p-2
• InChIKey: LSLXHGOHQCKZJA-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 1λ^5,5λ^5-diazatetracyclo[7.6.2.0^5,^1^7.0^1^2,^1^6]heptadeca-1(15),5,7,9(17),10,12(16),13-heptaene-1,5-bis(ylium) dibromide
• IUPAC Traditional name: 1λ^5,5λ^5-diazatetracyclo[7.6.2.0^5,^1^7.0^1^2,^1^6]heptadeca-1(15),5,7,9(17),10,12(16),13-heptaene-1,5-bis(ylium) dibromide
• Synonyms: N,N′-Trimethylene-1,10-phenanthrolinium dibromide; N,N′-三亚甲基-1,10-菲咯啉二溴化物

Database IDs

• CAS Number: 15302-99-5
• PubChem SID: 162226256
• PubChem CID: 14808862

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -6.422645
• LogD (pH = 7.4): -6.422645
• Log P: -6.422645
• Molar Refractivity: 69.6068 cm^3
• Polarizability: 28.900816 Å^3
• Polar Surface Area: 7.76 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

DETAILS

Sigma Aldrich - T6149

Application
在光化学反应中可用作电子载体。