REACTIVE RED 120

The Reactive Red 120, with the CAS registry number 61951-82-4, is also known as 4,4'-[1,4-Phenylenebis[imino(6-chloro-1,3,5-triazine-4,2-diyl)imino]]bis[5-hydroxy-6-[(2-sulphophenyl)azo]naphthalene-2,7-disulphonic acid. It belongs to the product categories of Q-R; Stains and Dyes; Stains&Dyes, A to. Its EINECS number is 263-351-0. This chemical's molecular formula is C₄₄H₃₀Cl₂N₁₄O₂₀S₆ and formula weight is 1338.09. What's more, both its IUPAC name and systematic name are the same which is called IUPAC: (3Z)-5-[[4-Chloro-6-[4-[[4-chloro-6-[[(7Z)-8-oxo-3,6-disulfo-7-[(2-sulfophenyl)hydrazinylidene]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-4-oxo-3-[(2-sulfophenyl)hydrazinylidene]naphthalene-2,7-disulfonic acid. This chemical is dark purple to black powder.

Physical properties about this chemical are: (1)ACD/LogP: -0.79; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -9.29; (4)ACD/LogD (pH 7.4): -9.29; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 34; (10)#H bond donors: 12; (11)#Freely Rotating Bonds: 14; (12)Polar Surface Area: 466.14 Å²; (13)Index of Refraction: 1.862; (14)Molar Refractivity: 299.69 cm³; (15)Molar Volume: 663.7 cm³; (16)Surface Tension: 105.3 dyne/cm; (17)Density: 2.01 g/cm³.

When you are using this chemical, please be cautious about it as the following: this chemical may cause damage to health and may cause sensitisation by inhalation and skin contact. Whenever you will contact it, please wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(O)c1ccccc1N\N=C3/C(=C\c2cc(cc(c2C3=O)Nc4nc(nc(Cl)n4)Nc9ccc(Nc5nc(nc(Cl)n5)Nc8cc(cc7\C=C(/C(=N\Nc6ccccc6S(=O)(=O)O)C(=O)c78)S(=O)(=O)O)S(=O)(=O)O)cc9)S(=O)(=O)O)S(=O)(=O)O
(2)InChI: InChI=1/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/h1-18,57-58H,(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)/b59-35+,60-36+
(3)InChIKey: FMINOIFPGBLTIJ-ZSAJQSOCBU