2-{2-[2-chloro-3-(2-{1,1,3-trimethyl-1H,2H,3H-benzo[e]indol-2-ylidene}ethylidene)cyclohex-1-en-1-yl]ethenyl}-1,1,3-trimethyl-1H-benzo[e]indol-3-ium perchlorate

• ChemBase ID: 142219
• Molecular Formular: C40H40Cl2N2O4
• Molecular Mass: 683.6626
• Monoisotopic Mass: 682.23651313
• SMILES: CC1(c2c3ccccc3ccc2[N+](=C1/C=C/C1=C(/C(=C\C=C/2\C(c3c4ccccc4ccc3N2C)(C)C)/CCC1)Cl)C)C.[O-][Cl](=O)(=O)=O
• Canonical SMILES: [O-][Cl](=O)(=O)=O.ClC1=C(CCC/C/1=C/C=C/1\N(C)c2c(C1(C)C)c1ccccc1cc2)/C=C/C1=[N+](C)c2c(C1(C)C)c1ccccc1cc2
• InChI: InChI=1S/C40H40ClN2.ClHO4/c1-39(2)34(42(5)32-22-18-26-12-7-9-16-30(26)36(32)39)24-20-28-14-11-15-29(38(28)41)21-25-35-40(3,4)37-31-17-10-8-13-27(31)19-23-33(37)43(35)6;2-1(3,4)5/h7-10,12-13,16-25H,11,14-15H2,1-6H3;(H,2,3,4,5)/q+1;/p-1
• InChIKey: QUUNBGLRLXAGFO-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-chloro-3-(2-{1,1,3-trimethyl-1H,2H,3H-benzo[e]indol-2-ylidene}ethylidene)cyclohex-1-en-1-yl]ethenyl}-1,1,3-trimethyl-1H-benzo[e]indol-3-ium perchlorate
• IUPAC Traditional name: 2-{2-[2-chloro-3-(2-{1,1,3-trimethylbenzo[e]indol-2-ylidene}ethylidene)cyclohex-1-en-1-yl]ethenyl}-1,1,3-trimethylbenzo[e]indol-3-ium perchlorate
• Synonyms: 2-[2-[2-Chloro-3-[2-(1,3-dihydro-1,1,3-trimethyl-2H-benzo[e]-indol-2-ylidene)-ethylidene]-1-cyclohexen-1-yl]-ethenyl]-1,1,3-trimethyl-1H-benzo[e]indolium perchlorate; IR-813 perchlorate; 高氯酸 2-[2-[2-氯-3-[2-(1,3-二氢-1,1,3-三甲基-2H-苯并[e]-吲哚-2-亚基)-亚乙基]-1-环己烯-1-基]-乙烯基]-1,1,3-三甲基-1H-苯并[e]吲哚鎓; IR-813 高氯酸盐

Database IDs

• CAS Number: 201024-57-9
• MDL Number: MFCD06409898
• PubChem SID: 24883186; 162236449
• PubChem CID: 71310717

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.767526
• LogD (pH = 7.4): 6.767657
• Log P: 6.767658
• Molar Refractivity: 198.8129 cm^3
• Polarizability: 72.79874 Å^3
• Polar Surface Area: 6.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 238-242 °C(lit.)
• Absorption Wavelength: λmax 813 nm

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Compostion: Dye content, 80%
• Empirical Formula (Hill Notation): C40H40Cl2N2O4

DETAILS

Sigma Aldrich - 642347

Features and Benefits
Solvent soluble, laser and near-IR dye
Packaging
250 mg in glass bottle