4-(2-{2-chloro-3-[2-(2,6-diphenyl-4H-thiopyran-4-ylidene)ethylidene]cyclohex-1-en-1-yl}ethenyl)-2,6-diphenyl-1λ4-thiopyran-1-ylium; tetrafluoroboranuide

• ChemBase ID: 150868
• Molecular Formular: C44H34BClF4S2
• Molecular Mass: 749.1283728
• Monoisotopic Mass: 748.18196405
• SMILES: [B-](F)(F)(F)F.c1ccc(cc1)c1cc(cc([s+]1)c1ccccc1)/C=C/C1=C(/C(=C\C=C/2\C=C(SC(=C2)c2ccccc2)c2ccccc2)/CCC1)Cl
• Canonical SMILES: F[B-](F)(F)F.ClC1=C(CCC/C/1=C/C=C/1\C=C(SC(=C1)c1ccccc1)c1ccccc1)/C=C/c1cc([s+]c(c1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C44H34ClS2.BF4/c45-44-38(26-24-32-28-40(34-14-5-1-6-15-34)46-41(29-32)35-16-7-2-8-17-35)22-13-23-39(44)27-25-33-30-42(36-18-9-3-10-19-36)47-43(31-33)37-20-11-4-12-21-37;2-1(3,4)5/h1-12,14-21,24-31H,13,22-23H2;/q+1;-1
• InChIKey: QRLZQHNDSCIJTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{2-chloro-3-[2-(2,6-diphenyl-4H-thiopyran-4-ylidene)ethylidene]cyclohex-1-en-1-yl}ethenyl)-2,6-diphenyl-1λ^4-thiopyran-1-ylium; tetrafluoroboranuide
• IUPAC Traditional name: 4-(2-{2-chloro-3-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]cyclohex-1-en-1-yl}ethenyl)-2,6-diphenyl-1λ^4-thiopyran-1-ylium tetrafluoroborate
• Synonyms: 4-[2-[2-Chloro-3-[(2,6-diphenyl-4H-thiopyran-4-ylidene)ethylidene]-1-cyclohexen-1-yl]ethenyl]-2,6-diphenylthiopyrylium tetrafluoroborate; IR-1061; 四氟硼酸 4-[2-[2-氯-3-[(2,6-二苯基-4H-噻喃-4-亚基)亚乙基]-1-环己烯-1-基]乙烯基]-2,6-二苯基硫代吡喃鎓

Database IDs

• CAS Number: 155614-01-0
• MDL Number: MFCD00191915
• PubChem SID: 24865294; 162245028
• PubChem CID: 71311491

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 8.4517975
• LogD (pH = 7.4): 8.4517975
• Log P: 8.4517975
• Molar Refractivity: 230.1615 cm^3
• Polarizability: 82.00786 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 222 °C (dec.)(lit.)
• Absorption Wavelength: λmax 1061 nm in methylene chloride

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; 2-8°C

Product Information

• Compostion: Dye content, ~80%; Dye content, 80%
• Empirical Formula (Hill Notation): C44H34ClS2 · BF4

DETAILS

Sigma Aldrich - 405124

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