1,1,3-trimethyl-2-(5-{1,1,3-trimethyl-1H,2H,3H-benzo[e]indol-2-ylidene}penta-1,3-dien-1-yl)-1H-benzo[e]indol-3-ium perchlorate

• ChemBase ID: 158529
• Molecular Formular: C35H35ClN2O4
• Molecular Mass: 583.1164
• Monoisotopic Mass: 582.22853529
• SMILES: CC1(c2c3ccccc3ccc2[N+](=C1/C=C/C=C/C=C\1/C(c2c3ccccc3ccc2N1C)(C)C)C)C.[O-][Cl](=O)(=O)=O
• Canonical SMILES: [O-][Cl](=O)(=O)=O.CN1c2ccc3c(c2C(/C/1=C/C=C/C=C/C1=[N+](C)c2c(C1(C)C)c1ccccc1cc2)(C)C)cccc3
• InChI: InChI=1S/C35H35N2.ClHO4/c1-34(2)30(36(5)28-22-20-24-14-10-12-16-26(24)32(28)34)18-8-7-9-19-31-35(3,4)33-27-17-13-11-15-25(27)21-23-29(33)37(31)6;2-1(3,4)5/h7-23H,1-6H3;(H,2,3,4,5)/q+1;/p-1
• InChIKey: SQKPXUWFYRQDQQ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,3-trimethyl-2-(5-{1,1,3-trimethyl-1H,2H,3H-benzo[e]indol-2-ylidene}penta-1,3-dien-1-yl)-1H-benzo[e]indol-3-ium perchlorate
• IUPAC Traditional name: 1,1,3-trimethyl-2-(5-{1,1,3-trimethylbenzo[e]indol-2-ylidene}penta-1,3-dien-1-yl)benzo[e]indol-3-ium perchlorate
• Synonyms: (2-[5-(1,3-Dihydro-1,1,3-trimethyl-2H-benzo[e]indol-2-ylidene)-penta-1,3-dienyl]-1,1,3-trimethyl-1H-benzo[e]indolium perchlorate); IR-676; (高氯酸 2-[5-(1,3-二氢-1,1,3-三甲基-2H-苯并[e]吲哚-2-亚基)-戊-1,3-二烯基]-1,1,3-三甲基-1H-苯并[e]吲哚鎓)

Database IDs

• MDL Number: MFCD03427063
• PubChem SID: 162252665; 24878689
• PubChem CID: 16217065

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.5359755
• LogD (pH = 7.4): 5.536113
• Log P: 5.536114
• Molar Refractivity: 172.4153 cm^3
• Polarizability: 62.840385 Å^3
• Polar Surface Area: 6.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 236-241 °C(lit.)
• Absorption Wavelength: λmax 675 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, 98%
• Empirical Formula (Hill Notation): C35H35ClN2O4

DETAILS

Sigma Aldrich - 543497

Features and Benefits
Solvent soluble, laser and near-IR dye