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 iodide

• ChemBase ID: 137544
• Molecular Formular: C35H35IN2
• Molecular Mass: 610.57027
• Monoisotopic Mass: 610.18449713
• SMILES: CC1(c2c3ccccc3ccc2[N+](=C1/C=C/C=C/C=C\1/C(c2c3ccccc3ccc2N1C)(C)C)C)C.[I-]
• Canonical SMILES: CN1c2ccc3c(c2C(/C/1=C/C=C/C=C/C1=[N+](C)c2c(C1(C)C)c1ccccc1cc2)(C)C)cccc3.[I-]
• InChI: InChI=1S/C35H35N2.HI/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;/h7-23H,1-6H3;1H/q+1;/p-1
• InChIKey: PXXBSYXTQAWFHV-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 iodide
• 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 iodide
• Synonyms: 1,1′,3,3,3′,3′-Hexamethyl-4,5,4′,5′-dibenzoindodicarbocyanine; IR-676 iodide; 1,1',3,3,3',3'-六甲基-4,5,4',5'-二苯并吲哚二碳菁; IR-676 碘化物

Database IDs

• CAS Number: 56289-64-6
• MDL Number: MFCD00142366
• PubChem SID: 162231806; 24871379
• PubChem CID: 13394872

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: 270 °C (dec.)(lit.)
• Absorption Wavelength: λmax 676 nm

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 61-42/43
• Safety Statements: 53-22-36/37/39-45
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H317-H360
• GHS Precautionary statements: P201-P280-P308 + P313
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges

Product Information

• Compostion: Dye content, 97%
• Empirical Formula (Hill Notation): C35H35IN2