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38951-97-2

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Basic Information
CAS No.: 38951-97-2
Name: bis[4,4'-dimethoxy-alpha,alpha'-stilbenedithiolato(2-)]nickel
Molecular Structure:
Molecular Structure of 38951-97-2 (bis[4,4'-dimethoxy-alpha,alpha'-stilbenedithiolato(2-)]nickel)
Formula: C32H28NiO4S4-4
Molecular Weight: 665.542
Synonyms: 14263-98-0;Nickel, bis(1,2-bis(4-methoxyphenyl)-1,2-ethenedithiolato(2-)-kappaS,kappaS)-, (SP-4-1)-;(Z)-1,2-bis(4-methoxyphenyl)ethene-1,2-dithiolate; nickel;
EINECS: 254-212-5
Boiling Point: 463.7 °C at 760 mmHg
Flash Point: 234.3 °C
PSA: 151.70000
LogP: 8.72120
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Specification

The Bis[4,4'-dimethoxy-alpha,alpha'-stilbenedithiolato(2-)]nickel, with CAS registry number 38951-97-2, has the systematic name of 1,2-ethenebis(thiolate), 1,2-bis(4-methoxyphenyl)-, (Z)-, nickel salt. And its IUPAC name is  (Z)-1,2-bis(4-methoxyphenyl)ethene-1,2-dithiolate; nickel. What's more, its EINECS is 254-212-5.

Physical properties of Bis[4,4'-dimethoxy-alpha,alpha'-stilbenedithiolato(2-)]nickel: (1)ACD/LogP: 5.58; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.57; (4)ACD/LogD (pH 7.4): 5.23; (5)ACD/BCF (pH 5.5): 10120.81; (6)ACD/BCF (pH 7.4): 4573.41; (7)ACD/KOC (pH 5.5): 25503.46; (8)ACD/KOC (pH 7.4): 11524.55; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 96.06 Å2; (13)Enthalpy of Vaporization: 69.73 kJ/mol; (14)Vapour Pressure: 2.45E-08 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [Ni].[S-]/C(c1ccc(OC)cc1)=C(\[S-])c2ccc(OC)cc2.[S-]\C(=C(/[S-])c1ccc(OC)cc1)c2ccc(OC)cc2
(2)InChI: InChI=1/2C16H16O2S2.Ni/c2*1-17-13-7-3-11(4-8-13)15(19)16(20)12-5-9-14(18-2)10-6-12;/h2*3-10,19-20H,1-2H3;/p-4/b2*16-15-;
(3)InChIKey: ADHFORVSZXGTQQ-ZWQLHTBPBM
(4)Std. InChI: InChI=1S/2C16H16O2S2.Ni/c2*1-17-13-7-3-11(4-8-13)15(19)16(20)12-5-9-14(18-2)10-6-12;/h2*3-10,19-20H,1-2H3;/p-4/b2*16-15-;
(5)Std. InChIKey: ADHFORVSZXGTQQ-JZONXAMZSA-J