5-({4-chloro-6-[(4-{[4-chloro-6-({8-hydroxy-3,6-disulfo-7-[(E)-2-(2-sulfophenyl)diazen-1-yl]naphthalen-1-yl}amino)-1,3,5-triazin-2-yl]amino}phenyl)amino]-1,3,5-triazin-2-yl}amino)-4-hydroxy-3-[(E)-2-(2-sulfophenyl)diazen-1-yl]naphthalene-2,7-disulfonic acid

• ChemBase ID: 133650
• Molecular Formular: C44H30Cl2N14O20S6
• Molecular Mass: 1338.0868
• Monoisotopic Mass: 1335.94621079
• SMILES: c1cc(c(cc1)S(=O)(=O)O)/N=N/c1c(c2c(cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O)Nc1nc(nc(n1)Nc1ccc(cc1)Nc1nc(nc(n1)Nc1c2c(c(c(cc2cc(c1)S(=O)(=O)O)S(=O)(=O)O)/N=N/c1c(cccc1)S(=O)(=O)O)O)Cl)Cl)O
• Canonical SMILES: Clc1nc(Nc2ccc(cc2)Nc2nc(Cl)nc(n2)Nc2cc(cc3c2c(O)c(c(c3)S(=O)(=O)O)/N=N/c2ccccc2S(=O)(=O)O)S(=O)(=O)O)nc(n1)Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)O)/N=N/c1ccccc1S(=O)(=O)O)S(=O)(=O)O
• InChI: InChI=1S/C44H30Cl2N14O20S6/c45-39-51-41(55-43(53-39)49-27-17-23(81(63,64)65)13-19-15-31(85(75,76)77)35(37(61)33(19)27)59-57-25-5-1-3-7-29(25)83(69,70)71)47-21-9-11-22(12-10-21)48-42-52-40(46)54-44(56-42)50-28-18-24(82(66,67)68)14-20-16-32(86(78,79)80)36(38(62)34(20)28)60-58-26-6-2-4-8-30(26)84(72,73)74/h1-18,61-62H,(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H2,47,49,51,53,55)(H2,48,50,52,54,56)/b59-57+,60-58+
• InChIKey: OVSNDJXCFPSPDZ-YGZNCWGHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({4-chloro-6-[(4-{[4-chloro-6-({8-hydroxy-3,6-disulfo-7-[(E)-2-(2-sulfophenyl)diazen-1-yl]naphthalen-1-yl}amino)-1,3,5-triazin-2-yl]amino}phenyl)amino]-1,3,5-triazin-2-yl}amino)-4-hydroxy-3-[(E)-2-(2-sulfophenyl)diazen-1-yl]naphthalene-2,7-disulfonic acid
• IUPAC Traditional name: 5-({4-chloro-6-[(4-{[4-chloro-6-({8-hydroxy-3,6-disulfo-7-[(E)-2-(2-sulfophenyl)diazen-1-yl]naphthalen-1-yl}amino)-1,3,5-triazin-2-yl]amino}phenyl)amino]-1,3,5-triazin-2-yl}amino)-4-hydroxy-3-[(E)-2-(2-sulfophenyl)diazen-1-yl]naphthalene-2,7-disulfonic acid
• Synonyms: Reactive Red 120

Database IDs

• CAS Number: 61951-82-4
• EC Number: 263-351-0
• MDL Number: MFCD00132157
• PubChem SID: 24899337; 162227927
• PubChem CID: 59172438

CALCULATED PROPERTIES

• Acid pKa: -3.653829
• H Acceptors: 34
• H Donor: 12
• LogD (pH = 5.5): -4.959174
• LogD (pH = 7.4): -4.9593325
• Log P: 9.299216
• Molar Refractivity: 312.9464 cm^3
• Polarizability: 118.95759 Å^3
• Polar Surface Area: 541.58 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 42/43
• Safety Statements: 36
• GHS Pictograms: GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H317-H334
• GHS Precautionary statements: P261-P280-P342 + P311
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Compostion: Dye content, 50-70%