2-(2-{3-[2-(3,3-dimethyl-1-propyl-2,3-dihydro-1H-indol-2-ylidene)ethylidene]-2-(phenylsulfanyl)cyclohex-1-en-1-yl}ethenyl)-3,3-dimethyl-1-propyl-3H-indol-1-ium perchlorate

• ChemBase ID: 147065
• Molecular Formular: C42H49ClN2O4S
• Molecular Mass: 713.36746
• Monoisotopic Mass: 712.31015674
• SMILES: CCCN1c2ccccc2C(/C/1=C/C=C/1\CCCC(=C1Sc1ccccc1)/C=C/C1=[N+](c2ccccc2C1(C)C)CCC)(C)C.[O-][Cl](=O)(=O)=O
• Canonical SMILES: [O-][Cl](=O)(=O)=O.CCCN1c2ccccc2C(/C/1=C/C=C/1\CCCC(=C1Sc1ccccc1)/C=C/C1=[N+](CCC)c2c(C1(C)C)cccc2)(C)C
• InChI: InChI=1S/C42H49N2S.ClHO4/c1-7-29-43-36-23-14-12-21-34(36)41(3,4)38(43)27-25-31-17-16-18-32(40(31)45-33-19-10-9-11-20-33)26-28-39-42(5,6)35-22-13-15-24-37(35)44(39)30-8-2;2-1(3,4)5/h9-15,19-28H,7-8,16-18,29-30H2,1-6H3;(H,2,3,4,5)/q+1;/p-1
• InChIKey: IJYUKSSLCNLVNM-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{3-[2-(3,3-dimethyl-1-propyl-2,3-dihydro-1H-indol-2-ylidene)ethylidene]-2-(phenylsulfanyl)cyclohex-1-en-1-yl}ethenyl)-3,3-dimethyl-1-propyl-3H-indol-1-ium perchlorate
• IUPAC Traditional name: 2-(2-{3-[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]-2-(phenylsulfanyl)cyclohex-1-en-1-yl}ethenyl)-3,3-dimethyl-1-propylindol-1-ium perchlorate
• Synonyms: 2-[2-[3-[(1,3-Dihydro-3,3-dimethyl-1-propyl-2H-indol-2-ylidene)ethylidene]-2-(phenylthio)-1-cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-propylindolium perchlorate; IR-792 perchlorate; 高氯酸 2-[2-[3-[(1,3-二氢-3,3-二甲基-1-丙基-2H-吲哚-2-亚基)亚乙基]-2-(苯硫基)-1-环己烯-1-基]乙烯基]-3,3-二甲基-1-丙基吲哚鎓; IR-792 高氯酸盐

Database IDs

• CAS Number: 207399-10-8
• MDL Number: MFCD00467006
• PubChem SID: 24866675; 162241257
• PubChem CID: 9896560

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.917686
• LogD (pH = 7.4): 7.9181566
• Log P: 7.918163
• Molar Refractivity: 212.337 cm^3
• Polarizability: 75.907974 Å^3
• Polar Surface Area: 6.25 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 201-203 °C(lit.)
• Absorption Wavelength: λmax 792 nm

Safety Information

• German water hazard class: 3

Product Information

• Compostion: Dye content, 99%
• Empirical Formula (Hill Notation): C42H49ClN2O4S

DETAILS

Sigma Aldrich - 425982

Application
IR laser dye
Packaging
1 g in glass bottle