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-chlorocyclohex-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: 150521
• Molecular Formular: C40H38BCl3F4N2
• Molecular Mass: 739.9067328
• Monoisotopic Mass: 738.21297555
• SMILES: [B-](F)(F)(F)F.CCCCn1c2ccc(c3c2c(/c/1=C\C=C\1/CCCC(=C1Cl)/C=C/C1=[N+](c2ccc(c4c2c1ccc4)Cl)CCCC)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)/CCC2)c2c3c1ccc(c3ccc2)Cl
• InChI: InChI=1S/C40H38Cl3N2.BF4/c1-3-5-24-44-34(30-14-8-12-28-32(41)18-22-36(44)38(28)30)20-16-26-10-7-11-27(40(26)43)17-21-35-31-15-9-13-29-33(42)19-23-37(39(29)31)45(35)25-6-4-2;2-1(3,4)5/h8-9,12-23H,3-7,10-11,24-25H2,1-2H3;/q+1;-1
• InChIKey: IKZNCEDZIQWVNS-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-chlorocyclohex-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-chlorocyclohex-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-1-cyclohexen-1-yl]ethenyl]-6-chlorobenz[cd]indolium tetrafluoroborate; IR-1048; 四氟硼酸 1-丁基-2-[2-[3-[(1-丁基-6-氯苯[cd]吲哚-2(1H)-亚基)亚乙基]-2-氯-1-环己烯-1-基]乙烯基]-6-氯苯[cd]吲哚鎓

Database IDs

• CAS Number: 155613-98-2
• MDL Number: MFCD00191874
• PubChem SID: 24865296; 162244682
• PubChem CID: 15883937

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.9338365
• LogD (pH = 7.4): 7.9338503
• Log P: 7.933851
• Molar Refractivity: 209.0136 cm^3
• Polarizability: 76.4485 Å^3
• Polar Surface Area: 6.25 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 230 °C (dec.)(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
• 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
• Storage Temperature: -20°C

Product Information

• Compostion: Dye content, 97%
• Empirical Formula (Hill Notation): C40H38BCl3F4N2

DETAILS

Sigma Aldrich - 405175

Features and Benefits
Q-switching IR laser dye.
Packaging
500 mg in glass bottle