bis((Z)-1-[4-(dimethylamino)phenyl]-2-phenylethene-1,2-dithiol);nickel

C32H34N2NiS4 — CID 155859224

IUPACbis((Z)-1-[4-(dimethylamino)phenyl]-2-phenylethene-1,2-dithiol);nickel
SMILESCN(C)c1ccc(/C(S)=C(/S)c2ccccc2)cc1.CN(C)c1ccc(/C(S)=C(/S)c2ccccc2)cc1.[Ni]
InChIInChI=1S/2C16H17NS2.Ni/c2*1-17(2)14-10-8-13(9-11-14)16(19)15(18)12-6-4-3-5-7-12;/h2*3-11,18-19H,1-2H3;/b2*16-15-;
InChIKeyLDYCDKFAGIOUDE-JZONXAMZSA-N
MW633.60 g/mol
LogP8.87
Rot. Bonds6

About bis((Z)-1-[4-(dimethylamino)phenyl]-2-phenylethene-1,2-dithiol);nickel

bis((Z)-1-[4-(dimethylamino)phenyl]-2-phenylethene-1,2-dithiol);nickel (PubChem CID 155859224) has the molecular formula C32H34N2NiS4 and a molecular weight of 633.60 g/mol. Its IUPAC name is bis((Z)-1-[4-(dimethylamino)phenyl]-2-phenylethene-1,2-dithiol);nickel.

Molecular Properties

Compound Namebis((Z)-1-[4-(dimethylamino)phenyl]-2-phenylethene-1,2-dithiol);nickel
PubChem CID155859224
Molecular FormulaC32H34N2NiS4
Molecular Weight633.60 g/mol
Exact Mass632.10
IUPAC Namebis((Z)-1-[4-(dimethylamino)phenyl]-2-phenylethene-1,2-dithiol);nickel
SMILESCN(C)c1ccc(/C(S)=C(/S)c2ccccc2)cc1.CN(C)c1ccc(/C(S)=C(/S)c2ccccc2)cc1.[Ni]
InChIInChI=1S/2C16H17NS2.Ni/c2*1-17(2)14-10-8-13(9-11-14)16(19)15(18)12-6-4-3-5-7-12;/h2*3-11,18-19H,1-2H3;/b2*16-15-;
InChIKeyLDYCDKFAGIOUDE-JZONXAMZSA-N
XLogP8.87
TPSA6.48 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.60
LogP ≤ 58.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis((Z)-1-[4-(dimethylamino)phenyl]-2-phenylethene-1,2-dithiol);nickel?
The IUPAC name of bis((Z)-1-[4-(dimethylamino)phenyl]-2-phenylethene-1,2-dithiol);nickel (CID 155859224) is bis((Z)-1-[4-(dimethylamino)phenyl]-2-phenylethene-1,2-dithiol);nickel.
What is the SMILES notation for bis((Z)-1-[4-(dimethylamino)phenyl]-2-phenylethene-1,2-dithiol);nickel?
The canonical SMILES for bis((Z)-1-[4-(dimethylamino)phenyl]-2-phenylethene-1,2-dithiol);nickel is CN(C)c1ccc(/C(S)=C(/S)c2ccccc2)cc1.CN(C)c1ccc(/C(S)=C(/S)c2ccccc2)cc1.[Ni].
What is the InChIKey of bis((Z)-1-[4-(dimethylamino)phenyl]-2-phenylethene-1,2-dithiol);nickel?
The InChIKey is LDYCDKFAGIOUDE-JZONXAMZSA-N. The full InChI is InChI=1S/2C16H17NS2.Ni/c2*1-17(2)14-10-8-13(9-11-14)16(19)15(18)12-6-4-3-5-7-12;/h2*3-11,18-19H,1-2H3;/b2*16-15-;.
What are the key properties of bis((Z)-1-[4-(dimethylamino)phenyl]-2-phenylethene-1,2-dithiol);nickel?
bis((Z)-1-[4-(dimethylamino)phenyl]-2-phenylethene-1,2-dithiol);nickel has a molecular weight of 633.60 g/mol, XLogP of 8.87, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis((Z)-1-[4-(dimethylamino)phenyl]-2-phenylethene-1,2-dithiol);nickel is sourced from PubChem (CID 155859224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).