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67923-45-9

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Basic Information
CAS No.: 67923-45-9
Name: [1,3,8,10-tetrahydro-1,3,8,10-tetraoxoanthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-2,9-diyl]di-m-phenylene bis(thiocyanate)
Molecular Structure:
Molecular Structure of 67923-45-9 ([1,3,8,10-tetrahydro-1,3,8,10-tetraoxoanthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-2,9-diyl]di-m-phenylene bis(thiocyanate))
Formula: C38H16N4O4S2
Molecular Weight: 656.688
Synonyms: );[(1,3,8,10-Tetrahydro-1,3,8,10-tetraoxoanthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline)-2,9-diyl]di-3,1-phenylenedi(thiocyanate);(1,3,8,10-Tetrahydro-1,3,8,10-tetraoxoanthra(2,1,9-def:6,5,10-def)diisoquinoline-2,9-diyl)di-m-phenylene bis(thiocyanate);
EINECS: 267-761-0
Density: 1.69 g/cm3
PSA: 176.32000
LogP: 7.08776
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Specification

The CAS register number of Immedial Red 2G is 67923-45-9. It also can be called as (1,3,8,10-Tetrahydro-1,3,8,10-tetraoxoanthra(2,1,9-def:6,5,10-def)diisoquinoline-2,9-diyl)di-m-phenylene bis(thiocyanate) and the systematic name about this chemical is (1,3,8,10-tetraoxo-1,3,8,10-tetrahydroisoquino[4',5',6':6,5,10]anthra[2,1,9-def]isoquinoline-2,9-diyl)dibenzene-3,1-diyl bis(thiocyanate). The molecular formula about this chemical is C38H16N4O4S2 and the molecular weight is 656.688.

Physical properties about Immedial Red 2G are: (1)ACD/LogP: 6.02; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 6.02; (4)ACD/LogD (pH 7.4): 6.02; (5)ACD/BCF (pH 5.5): 22201.37; (6)ACD/BCF (pH 7.4): 22202.22; (7)ACD/KOC (pH 5.5): 44948.95; (8)ACD/KOC (pH 7.4): 44950.67; (9)#H bond acceptors: 8; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 172.94 Å2; (12)Index of Refraction: 1.947; (13)Molar Refractivity: 186.46 cm3; (14)Molar Volume: 386.8 cm3; (15)Polarizability: 73.92x10-24cm3; (16)Surface Tension: 116.8 dyne/cm; (17)Density: 1.69 g/cm3.

You can still convert the following datas into molecular structure:
(1)SMILES: N#CSc1cccc(c1)N3C(=O)c9c2c8c(ccc2C3=O)c4ccc7c5c4c(ccc5C(=O)N(c6cccc(SC#N)c6)C7=O)c8cc9
(2)InChI: InChI=1/C38H16N4O4S2/c39-17-47-21-5-1-3-19(15-21)41-35(43)27-11-7-23-25-9-13-29-34-30(38(46)42(37(29)45)20-4-2-6-22(16-20)48-18-40)14-10-26(32(25)34)24-8-12-28(36(41)44)33(27)31(23)24/h1-16H
(3)InChIKey: AXMXHZAKIVTXGG-UHFFFAOYAY
(4)Std. InChI: InChI=1S/C38H16N4O4S2/c39-17-47-21-5-1-3-19(15-21)41-35(43)27-11-7-23-25-9-13-29-34-30(38(46)42(37(29)45)20-4-2-6-22(16-20)48-18-40)14-10-26(32(25)34)24-8-12-28(36(41)44)33(27)31(23)24/h1-16H
(5)Std. InChIKey: AXMXHZAKIVTXGG-UHFFFAOYSA-N