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

• ChemBase ID: 132136
• Molecular Formular: C41H33BCl2F4N2
• Molecular Mass: 711.4247328
• Monoisotopic Mass: 710.20499771
• SMILES: [B-](F)(F)(F)F.CCn1c2ccc(c3c2c(/c/1=C\C=C\1/CCC(=C1c1ccccc1)/C=C/C1=[N+](c2ccc(c4c2c1ccc4)Cl)CC)ccc3)Cl
• Canonical SMILES: F[B-](F)(F)F.CC[N+]1=C(/C=C/C2=C(/C(=C/C=c\3/n(CC)c4c5c3cccc5c(cc4)Cl)/CC2)c2ccccc2)c2c3c1ccc(c3ccc2)Cl
• InChI: InChI=1S/C41H33Cl2N2.BF4/c1-3-44-35(31-14-8-12-29-33(42)20-24-37(44)40(29)31)22-18-27-16-17-28(39(27)26-10-6-5-7-11-26)19-23-36-32-15-9-13-30-34(43)21-25-38(41(30)32)45(36)4-2;2-1(3,4)5/h5-15,18-25H,3-4,16-17H2,1-2H3;/q+1;-1
• InChIKey: ARGQPGULWAESKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-chloro-3-{2-[3-(2-{9-chloro-2-ethyl-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(11),4(12),5,7,9-pentaen-3-ylidene}ethylidene)-2-phenylcyclopent-1-en-1-yl]ethenyl}-2-ethyl-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),2,4,6,8,10-hexaen-2-ium; tetrafluoroboranuide; 9-chloro-3-[(E)-2-[(3E)-3-{2-[(3E)-9-chloro-2-ethyl-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(11),4,6,8(12),9-pentaen-3-ylidene]ethylidene}-2-phenylcyclopent-1-en-1-yl]ethenyl]-2-ethyl-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(11),2,4,6,8(12),9-hexaen-2-ium; tetrafluoroboranuide
• IUPAC Traditional name: 9-chloro-3-{2-[3-(2-{9-chloro-2-ethyl-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(11),4(12),5,7,9-pentaen-3-ylidene}ethylidene)-2-phenylcyclopent-1-en-1-yl]ethenyl}-2-ethyl-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),2,4,6,8,10-hexaen-2-ium tetrafluoroborate; 9-chloro-3-[(E)-2-[(3E)-3-{2-[(3E)-9-chloro-2-ethyl-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(11),4,6,8(12),9-pentaen-3-ylidene]ethylidene}-2-phenylcyclopent-1-en-1-yl]ethenyl]-2-ethyl-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(11),2,4,6,8(12),9-hexaen-2-ium tetrafluoroborate
• Synonyms: IR-1051; 6-Chloro-2-[2-(3-[(6-chloro-1-ethylbenz[c,d,]indole-2[1H]-ylidene)ethylidene]-2-phenyl-1-cyclopenten-1-yl)ethenyl]-1-ethylbenz[c,d]indolium tetrafluoroborate

Database IDs

• CAS Number: 100012-45-1
• MDL Number: MFCD00191903
• PubChem SID: 24893048; 24865295; 162226413
• PubChem CID: 16212601

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.8342285
• LogD (pH = 7.4): 6.834235
• Log P: 6.834235
• Molar Refractivity: 205.8234 cm^3
• Polarizability: 75.17492 Å^3
• Polar Surface Area: 6.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 230 °C (dec.)(lit.)
• Absorption Wavelength: λmax 1051 nm

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: 2-8°C

Product Information

• Compostion: Dye content, 95%
• Empirical Formula (Hill Notation): C41H33BCl2F4N2

DETAILS

Sigma Aldrich - 405167

Other Notes
Q-switching IR laser dye. λmaX = 1050nm (C2H5OH)