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(3,5-dimethyl-1-phenylpyrazol-4-yl)-sulfanylidene-bis[(E)-(1,3,,3-tri

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摘 要: (3,5-dimethyl-1-phenylpyrazol-4-yl)-sulfanylidene-bis[(E)-(1,3,,3-trimethylindol-2-ylidene)methyl]phosphorane,Canonical SMILES: CC1=C(C(=NN1C2=CC=CC=C2)C)P(=S)(C=C3C(C4=CC=CC=C4N3C)(C)C)C=C5C(C6=CC=,CC=C6N5C)(C)C,Isomeric SMILES: CC1=C(C(=NN1C2=CC=C
[Synonyms]

[Structure]
 (3,5-dimethyl-1-phenylpyrazol-4-yl)-sulfanylidene-bis[(E)-(1,3,,3-tri

[ Properties Computed from Structure]
Molecular Weight578.749721 [g/mol]
Molecular FormulaC35H39N4PS
XLogP10.3
H-Bond Donor0
H-Bond Acceptor4
Rotatable Bond Count4
Exact Mass578.263304
MonoIsotopic Mass578.263304
Topological Polar Surface Area24.3
Heavy Atom Count41
Formal Charge0
Complexity1030
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count2
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (3,5-dimethyl-1-phenylpyrazol-4-yl)-sulfanylidene-bis[(E)-(1,3,
3-trimethylindol-2-ylidene)methyl]phosphorane
Canonical SMILES: CC1=C(C(=NN1C2=CC=CC=C2)C)P(=S)(C=C3C(C4=CC=CC=C4N3C)(C)C)C=C5C(C6=CC=
CC=C6N5C)(C)C
Isomeric SMILES: CC1=C(C(=NN1C2=CC=CC=C2)C)P(=S)(\C=C\3/C(C4=CC=CC=C4N3C)(C)C)\C=C\5/C
(C6=CC=CC=C6N5C)(C)C
InChI: InChI=1/C35H39N4PS/c1-24-33(25(2)39(36-24)26-16-10-9-11-17-26)40(41,
22-31-34(3,4)27-18-12-14-20-29(27)37(31)7)23-32-35(5,
6)28-19-13-15-21-30(28)38(32)8/h9-23H,1-8H3/b31-22+,32-23+

 
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