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84254-90-0 | Thiazolium,3-ethyl-2-[(3-ethyl-4,5-diphenyl-2(3H)-thiazolylidene)methyl]-5-[2-(3-ethyl-6,7,8,9-tetrahydronaphtho[2,1-d]thiazol-2(3H)-ylidene)-1-(2-thienyl)ethylidene]-4-oxo-,iodide (1:1)
CAS No: 84254-90-0 Catalog No: AG004YQC MDL No:
Product Description
Catalog Number:
AG004YQC
Chemical Name:
Thiazolium,3-ethyl-2-[(3-ethyl-4,5-diphenyl-2(3H)-thiazolylidene)methyl]-5-[2-(3-ethyl-6,7,8,9-tetrahydronaphtho[2,1-d]thiazol-2(3H)-ylidene)-1-(2-thienyl)ethylidene]-4-oxo-,iodide (1:1)
CAS Number:
84254-90-0
Molecular Formula:
C42H40IN3OS4
Molecular Weight:
857.9510
IUPAC Name:
(5Z)-3-ethyl-2-[(Z)-(3-ethyl-4,5-diphenyl-1,3-thiazol-2-ylidene)methyl]-5-[(2Z)-2-(3-ethyl-6,7,8,9-tetrahydrobenzo[g][1,3]benzothiazol-2-ylidene)-1-thiophen-2-ylethylidene]-1,3-thiazol-3-ium-4-one;iodide
InChI:
InChI=1S/C42H40N3OS4.HI/c1-4-43-33-24-23-28-16-13-14-21-31(28)40(33)49-35(43)26-32(34-22-15-25-47-34)41-42(46)45(6-3)37(50-41)27-36-44(5-2)38(29-17-9-7-10-18-29)39(48-36)30-19-11-8-12-20-30;/h7-12,15,17-20,22-27H,4-6,13-14,16,21H2,1-3H3;1H/q+1;/p-1/b35-26-,41-32-;
InChI Key:
TULZTHZHXHDLAG-FQYWCMBUSA-M
SMILES:
CCn1c(=CC2=[N+](CC)C(=O)C(=C(c3cccs3)C=c3sc4c(n3CC)ccc3c4CCCC3)S2)sc(c1c1ccccc1)c1ccccc1.[I-]
EC Number:
282-536-7
Properties
Complexity:
1450
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
3
Exact Mass:
857.11g/mol
Formal Charge:
0
Heavy Atom Count:
51
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
857.946g/mol
Monoisotopic Mass:
857.11g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
131A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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