5-chloro-2-(2-{3-[2-(5-chloro-3-ethyl-2,3-dihydro-1,3-benzothiazol-2-ylidene)ethylidene]-2-(diphenylamino)cyclopent-1-en-1-yl}ethenyl)-3-ethyl-1,3-benzothiazol-3-ium perchlorate

• ChemBase ID: 149113
• Molecular Formular: C39H34Cl3N3O4S2
• Molecular Mass: 779.19396
• Monoisotopic Mass: 777.10563162
• SMILES: CC[n+]1c2cc(ccc2sc1/C=C/C1=C(/C(=C/C=c\2/n(c3cc(ccc3s2)Cl)CC)/CC1)N(c1ccccc1)c1ccccc1)Cl.[O-][Cl](=O)(=O)=O
• Canonical SMILES: [O-][Cl](=O)(=O)=O.CC[n+]1c(/C=C/C2=C(/C(=C/C=c/3\sc4c(n3CC)cc(cc4)Cl)/CC2)N(c2ccccc2)c2ccccc2)sc2c1cc(Cl)cc2
• InChI: InChI=1S/C39H34Cl2N3S2.ClHO4/c1-3-42-33-25-29(40)19-21-35(33)45-37(42)23-17-27-15-16-28(18-24-38-43(4-2)34-26-30(41)20-22-36(34)46-38)39(27)44(31-11-7-5-8-12-31)32-13-9-6-10-14-32;2-1(3,4)5/h5-14,17-26H,3-4,15-16H2,1-2H3;(H,2,3,4,5)/q+1;/p-1
• InChIKey: UVLDECUUBLLYRG-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(2-{3-[2-(5-chloro-3-ethyl-2,3-dihydro-1,3-benzothiazol-2-ylidene)ethylidene]-2-(diphenylamino)cyclopent-1-en-1-yl}ethenyl)-3-ethyl-1,3-benzothiazol-3-ium perchlorate
• IUPAC Traditional name: 5-chloro-2-(2-{3-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-(diphenylamino)cyclopent-1-en-1-yl}ethenyl)-3-ethyl-1,3-benzothiazol-3-ium perchlorate
• Synonyms: 5,5′-Dichloro-11-diphenylamino-3,3′-diethyl-10,12-ethylenethiatricarbocyanine perchlorate; IR-140; 5,5'-二氯-11-二苯基氨基-3,3'-二乙基-10,12-乙烯噻三碳菁高氯酸盐

Database IDs

• CAS Number: 53655-17-7
• EC Number: 258-689-0
• MDL Number: MFCD00011957
• PubChem SID: 162243281; 24855780
• PubChem CID: 5702736

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.229874
• LogD (pH = 7.4): 7.229874
• Log P: 7.229874
• Molar Refractivity: 222.1985 cm^3
• Polarizability: 77.11811 Å^3
• Polar Surface Area: 10.36 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 250-252 °C(lit.)
• Auto Ignition Point: 1075 °F
• Absorption Wavelength: λmax 823 nm

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Compostion: Dye content, 95%
• Empirical Formula (Hill Notation): C39H34Cl3N3O4S2

DETAILS

Sigma Aldrich - 260932

Application
Suitable as laser dye
Packaging
100 mg in glass bottle