8-({3-[(2,4-diphenyl-6,7-dihydro-5H-chromen-8-yl)methylidene]-2-phenylcyclopent-1-en-1-yl}methylidene)-2,4-diphenyl-5,6,7,8-tetrahydro-1λ4-chromen-1-ylium; tetrafluoroboranuide

• ChemBase ID: 138873
• Molecular Formular: C55H45BF4O2
• Molecular Mass: 824.7492128
• Monoisotopic Mass: 824.34487396
• SMILES: [B-](F)(F)(F)F.c1ccc(cc1)c1cc([o+]c2c1CCC/C/2=C\C1=C(/C(=C/C2=C3C(=C(C=C(O3)c3ccccc3)c3ccccc3)CCC2)/CC1)c1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)C1=C(CC/C/1=C\C1=C2OC(=CC(=C2CCC1)c1ccccc1)c1ccccc1)/C=C/1\CCCc2c1[o+]c(cc2c1ccccc1)c1ccccc1.F[B-](F)(F)F
• InChI: InChI=1S/C55H45O2.BF4/c1-6-18-38(19-7-1)49-36-51(40-22-10-3-11-23-40)56-54-45(28-16-30-47(49)54)34-43-32-33-44(53(43)42-26-14-5-15-27-42)35-46-29-17-31-48-50(39-20-8-2-9-21-39)37-52(57-55(46)48)41-24-12-4-13-25-41;2-1(3,4)5/h1-15,18-27,34-37H,16-17,28-33H2;/q+1;-1
• InChIKey: OWLDQWKWQQFKHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-({3-[(2,4-diphenyl-6,7-dihydro-5H-chromen-8-yl)methylidene]-2-phenylcyclopent-1-en-1-yl}methylidene)-2,4-diphenyl-5,6,7,8-tetrahydro-1λ^4-chromen-1-ylium; tetrafluoroboranuide
• IUPAC Traditional name: 8-({3-[(2,4-diphenyl-6,7-dihydro-5H-chromen-8-yl)methylidene]-2-phenylcyclopent-1-en-1-yl}methylidene)-2,4-diphenyl-6,7-dihydro-5H-1λ^4-chromen-1-ylium tetrafluoroborate
• Synonyms: 8-[[3-[(6,7-Dihydro-2,4-diphenyl-5H-1-benzopyran-8-yl)methylene]-2-phenyl-1-cyclopenten-1-yl]methylene]-5,6,7,8-tetrahydro-2,4-diphenyl-1-benzopyrylium tetrafluoroborate; IR-1135

Database IDs

• CAS Number: 155614-02-1
• PubChem SID: 162233124
• PubChem CID: 71310189

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 12.2109
• LogD (pH = 7.4): 12.2109
• Log P: 12.2109
• Molar Refractivity: 258.1261 cm^3
• Polarizability: 93.35039 Å^3
• Polar Surface Area: 22.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Compostion: Dye content, 95%
• Empirical Formula (Hill Notation): C55H45BF4O2

DETAILS

Sigma Aldrich - 405159

Application
Q-switching laser dye