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

• ChemBase ID: 154162
• Molecular Formular: C46H46BrClN4S2
• Molecular Mass: 834.37124
• Monoisotopic Mass: 832.20357917
• SMILES: CC1(c2c3ccccc3ccc2[N+](=C1/C=C/C1=C(/C(=C\C=C/2\C(c3c4ccccc4ccc3N2CCCN=C=S)(C)C)/CCC1)Cl)CCCN=C=S)C.[Br-]
• Canonical SMILES: S=C=NCCCN1c2ccc3c(c2C(/C/1=C/C=C\1/CCCC(=C1Cl)/C=C/C1=[N+](CCCN=C=S)c2c(C1(C)C)c1ccccc1cc2)(C)C)cccc3.[Br-]
• InChI: InChI=1S/C46H46ClN4S2.BrH/c1-45(2)40(50(28-10-26-48-30-52)38-22-18-32-12-5-7-16-36(32)42(38)45)24-20-34-14-9-15-35(44(34)47)21-25-41-46(3,4)43-37-17-8-6-13-33(37)19-23-39(43)51(41)29-11-27-49-31-53;/h5-8,12-13,16-25H,9-11,14-15,26-29H2,1-4H3;1H/q+1;/p-1
• InChIKey: NTQGWDKAUSUQIS-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-chloro-3-{2-[3-(3-isothiocyanatopropyl)-1,1-dimethyl-1H,2H,3H-benzo[e]indol-2-ylidene]ethylidene}cyclohex-1-en-1-yl)ethenyl]-3-(3-isothiocyanatopropyl)-1,1-dimethyl-1H-benzo[e]indol-3-ium bromide
• IUPAC Traditional name: 2-[2-(2-chloro-3-{2-[3-(3-isothiocyanatopropyl)-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene}cyclohex-1-en-1-yl)ethenyl]-3-(3-isothiocyanatopropyl)-1,1-dimethylbenzo[e]indol-3-ium bromide
• Synonyms: 1,1′-Bis(3-isothiocyanatopropyl)-11-chloro-4,5:4′,5′-dibenzo-3,3,3′,3′-tetramethyl-10,12-trimethylenindotricarbocyanine bromide; NIR 5e

Database IDs

• CAS Number: 162411-31-6
• MDL Number: MFCD09752032
• PubChem SID: 24889376; 162248301
• PubChem CID: 71311806

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 8.683704
• LogD (pH = 7.4): 8.683826
• Log P: 8.683828
• Molar Refractivity: 247.2639 cm^3
• Polarizability: 91.57737 Å^3
• Polar Surface Area: 30.97 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Fluorescence: λex 822 nm; λem 844 nm in methanol

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥80% (HPCE)
• Suitability: suitable for fluorescence
• Product Line: BioReagent
• Empirical Formula (Hill Notation): C46H46BrClN4S2