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84434-28-6 | Thiazolium,5-[2-(3-ethyl-2(3H)-benzothiazolylidene)-1-phenylethylidene]-2-[(3-ethyl-4,5-diphenyl-2(3H)-thiazolylidene)methyl]-4-oxo-3-(2-propen-1-yl)-,iodide (1:1)
CAS No: 84434-28-6 Catalog No: AG004STY MDL No:
Product Description
Catalog Number:
AG004STY
Chemical Name:
Thiazolium,5-[2-(3-ethyl-2(3H)-benzothiazolylidene)-1-phenylethylidene]-2-[(3-ethyl-4,5-diphenyl-2(3H)-thiazolylidene)methyl]-4-oxo-3-(2-propen-1-yl)-,iodide (1:1)
CAS Number:
84434-28-6
Molecular Formula:
C41H36IN3OS3
Molecular Weight:
809.8435
IUPAC Name:
(5Z)-5-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)-1-phenylethylidene]-2-[(Z)-(3-ethyl-4,5-diphenyl-1,3-thiazol-2-ylidene)methyl]-3-prop-2-enyl-1,3-thiazol-3-ium-4-one;iodide
InChI:
InChI=1S/C41H36N3OS3.HI/c1-4-26-44-37(28-36-43(6-3)38(30-20-12-8-13-21-30)39(47-36)31-22-14-9-15-23-31)48-40(41(44)45)32(29-18-10-7-11-19-29)27-35-42(5-2)33-24-16-17-25-34(33)46-35;/h4,7-25,27-28H,1,5-6,26H2,2-3H3;1H/q+1;/p-1/b35-27-,40-32-;
InChI Key:
PPNGMEQPRPNCQT-WGCVPYJQSA-M
SMILES:
C=CC[N+]1=C(SC(=C(c2ccccc2)C=c2sc3c(n2CC)cccc3)C1=O)C=c1sc(c(n1CC)c1ccccc1)c1ccccc1.[I-]
EC Number:
282-827-9
Properties
Complexity:
1370
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
3
Exact Mass:
809.107g/mol
Formal Charge:
0
Heavy Atom Count:
49
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
809.843g/mol
Monoisotopic Mass:
809.107g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
103A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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