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| CAS No.: | 72275-96-8 |
|---|---|
| Name: | 4(5or6)-bromo-9-chloro-2-(3-chloro-10-oxo-9(10H)-anthrylidene)anthra[1,9-bc]thiopyran-7(2H)-one |
| Molecular Structure: | |
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| Formula: | C42H25N7Na4O13S4 |
| Molecular Weight: | 1055.91 |
| Synonyms: | 2-Naphthalenesulfonic acid, 5-((1-hydroxy-6-(phenylamino)-3-sulfo-2-naphthalenyl)azo)-8-((6-sulfo-4-((3-sulfophenyl)azo)-1-naphthalenyl)azo)-, tetrasodium salt;4(5Or6)-bromo-9-chloro-2-(3-chloro-10-oxo-9(10H)-anthrylidene)anthra(1,9-bc)thiopyran-7(2H)-one;Tetrasodium 5-((1-hydroxy-6-(phenylamino)-3-sulphonato-2-naphthyl)azo)-8-((6-sulphonato-4-((3-sulphonatophenyl)azo)naphthyl)azo)naphthalene-2-sulphonate; |
| EINECS: | 276-561-2 |
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Specification
The Anthra[1,9-bc]thiopyran-7(2H)-one,4(5 or 6)-bromo-9-chloro-2-(3-chloro-10-oxo-9(10H)-anthracenylidene)-, 3-oxide, with the CAS registry number 72275-96-8, is also known as 2-Naphthalenesulfonic acid, 5-((1-hydroxy-6-(phenylamino)-3-sulfo-2-naphthalenyl)azo)-8-((6-sulfo-4-((3-sulfophenyl)azo)-1-naphthalenyl)azo)-, tetrasodium salt. Its EINECS number is 276-561-2. This chemical's molecular formula is C42H25N7Na4O13S4 and molecular weight is 1055.91. What's more, its systematic name is tetrasodium 5-{(2E)-2-[1-oxo-6-(phenylamino)-3-sulfonatonaphthalen-2(1H)-ylidene]hydrazino}-8-[(E)-{6-sulfonato-4-[(E)-(3-sulfonatophenyl)diazenyl]naphthalen-1-yl}diazenyl]naphthalene-2-sulfonate.
Physical properties of Anthra[1,9-bc]thiopyran-7(2H)-one,4(5 or 6)-bromo-9-chloro-2-(3-chloro-10-oxo-9(10H)-anthracenylidene)-, 3-oxide are: (1)ACD/LogP: 4.90; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -1.6; (4)ACD/LogD (pH 7.4): -1.6; (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: 20; (10)#H bond donors: 6; (11)#Freely Rotating Bonds: 12; (12)Polar Surface Area: 336.35 Å2.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: [Na+].[Na+].[Na+].[Na+].[O-]S(=O)(=O)c8cccc(/N=N/c7c1c(ccc(c1)S([O-])(=O)=O)c(/N=N/c3c2c(ccc(c2)S([O-])(=O)=O)c(cc3)N/N=C6/C(=C\c5c(ccc(Nc4ccccc4)c5)C6=O)S([O-])(=O)=O)cc7)c8
(2)InChI: InChI=1/C42H29N7O13S4.4Na/c50-42-31-12-9-26(43-25-5-2-1-3-6-25)19-24(31)20-40(66(60,61)62)41(42)49-48-37-16-18-39(35-23-30(65(57,58)59)11-14-33(35)37)47-46-36-15-17-38(34-22-29(64(54,55)56)10-13-32(34)36)45-44-27-7-4-8-28(21-27)63(51,52)53;;;;/h1-23,43,48H,(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62);;;;/q;4*+1/p-4/b45-44+,47-46+,49-41-;;;;
(3)InChIKey: XMLKCFLTJZXRRG-OJOXGUBGBR