2-butyl-3-{2-[3-(2-{2-butyl-9-chloro-2-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-3-ylidene}ethylidene)-2-chloro-5-methylcyclohex-1-en-1-yl]ethenyl}-9-chloro-2-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaen-2-ium; tetrafluoroboranuide

• ChemBase ID: 138616
• Molecular Formular: C41H40BCl3F4N2
• Molecular Mass: 753.9333128
• Monoisotopic Mass: 752.22862561
• SMILES: [B-](F)(F)(F)F.CCCCn1c2ccc(c3c2c(/c/1=C\C=C\1/CC(CC(=C1Cl)/C=C/C1=[N+](c2ccc(c4c2c1ccc4)Cl)CCCC)C)ccc3)Cl
• Canonical SMILES: F[B-](F)(F)F.CCCC[N+]1=C(/C=C/C2=C(Cl)/C(=C/C=c\3/n(CCCC)c4c5c3cccc5c(cc4)Cl)/CC(C2)C)c2c3c1ccc(c3ccc2)Cl
• InChI: InChI=1S/C41H40Cl3N2.BF4/c1-4-6-22-45-35(31-12-8-10-29-33(42)16-20-37(45)39(29)31)18-14-27-24-26(3)25-28(41(27)44)15-19-36-32-13-9-11-30-34(43)17-21-38(40(30)32)46(36)23-7-5-2;2-1(3,4)5/h8-21,26H,4-7,22-25H2,1-3H3;/q+1;-1
• InChIKey: MIQPSXMNDUZFOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-3-{2-[3-(2-{2-butyl-9-chloro-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(11),4(12),5,7,9-pentaen-3-ylidene}ethylidene)-2-chloro-5-methylcyclohex-1-en-1-yl]ethenyl}-9-chloro-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),2,4,6,8,10-hexaen-2-ium; tetrafluoroboranuide
• IUPAC Traditional name: 2-butyl-3-{2-[3-(2-{2-butyl-9-chloro-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(11),4(12),5,7,9-pentaen-3-ylidene}ethylidene)-2-chloro-5-methylcyclohex-1-en-1-yl]ethenyl}-9-chloro-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),2,4,6,8,10-hexaen-2-ium tetrafluoroborate
• Synonyms: 1-Butyl-2-[2-[3-[(1-butyl-6-chlorobenz[cd]indol-2(1H)-ylidene)ethylidene]-2-chloro-5-methyl-1-cyclohexen-1-yl]ethenyl]-6-chlorobenz[cd]indolium tetrafluoroborate; IR-1050

Database IDs

• CAS Number: 155614-00-9
• MDL Number: MFCD00191875
• PubChem SID: 162232869; 24865297
• PubChem CID: 71310161

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 8.220856
• LogD (pH = 7.4): 8.22087
• Log P: 8.22087
• Molar Refractivity: 213.5622 cm^3
• Polarizability: 78.295006 Å^3
• Polar Surface Area: 6.25 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 233-235 °C(lit.)
• Absorption Wavelength: λmax 1048 nm in ethanol

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36

Product Information

• Compostion: Dye content, 97%
• Empirical Formula (Hill Notation): C41H40BCl3F4N2

DETAILS

Sigma Aldrich - 405183

Features and Benefits
Q-switching IR laser dye.