bis(acetonitrile);ethoxymethanedithioate;nickel(2+);tris(5-methyl-3-phenylpyrazol-1-yl)boranuide

C37H39BN8NiOS2 — CID 139128407

IUPACbis(acetonitrile);ethoxymethanedithioate;nickel(2+);tris(5-methyl-3-phenylpyrazol-1-yl)boranuide
SMILESCC#N.CC#N.CCOC(=S)[S-].Cc1cc(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2)cc1C.[Ni+2]
InChIInChI=1S/C30H28BN6.C3H6OS2.2C2H3N.Ni/c1-22-19-28(25-13-7-4-8-14-25)32-35(22)31(36-23(2)20-29(33-36)26-15-9-5-10-16-26)37-24(3)21-30(34-37)27-17-11-6-12-18-27;1-2-4-3(5)6;2*1-2-3;/h4-21,31H,1-3H3;2H2,1H3,(H,5,6);2*1H3;/q-1;;;;+2/p-1
InChIKeyVTNYCBFYZBEBSW-UHFFFAOYSA-M
MW745.41 g/mol
LogP7.78
Rot. Bonds7

About bis(acetonitrile);ethoxymethanedithioate;nickel(2+);tris(5-methyl-3-phenylpyrazol-1-yl)boranuide

bis(acetonitrile);ethoxymethanedithioate;nickel(2+);tris(5-methyl-3-phenylpyrazol-1-yl)boranuide (PubChem CID 139128407) has the molecular formula C37H39BN8NiOS2 and a molecular weight of 745.41 g/mol. Its IUPAC name is bis(acetonitrile);ethoxymethanedithioate;nickel(2+);tris(5-methyl-3-phenylpyrazol-1-yl)boranuide.

Molecular Properties

Compound Namebis(acetonitrile);ethoxymethanedithioate;nickel(2+);tris(5-methyl-3-phenylpyrazol-1-yl)boranuide
PubChem CID139128407
Molecular FormulaC37H39BN8NiOS2
Molecular Weight745.41 g/mol
Exact Mass744.21
IUPAC Namebis(acetonitrile);ethoxymethanedithioate;nickel(2+);tris(5-methyl-3-phenylpyrazol-1-yl)boranuide
SMILESCC#N.CC#N.CCOC(=S)[S-].Cc1cc(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2)cc1C.[Ni+2]
InChIInChI=1S/C30H28BN6.C3H6OS2.2C2H3N.Ni/c1-22-19-28(25-13-7-4-8-14-25)32-35(22)31(36-23(2)20-29(33-36)26-15-9-5-10-16-26)37-24(3)21-30(34-37)27-17-11-6-12-18-27;1-2-4-3(5)6;2*1-2-3;/h4-21,31H,1-3H3;2H2,1H3,(H,5,6);2*1H3;/q-1;;;;+2/p-1
InChIKeyVTNYCBFYZBEBSW-UHFFFAOYSA-M
XLogP7.78
TPSA110.27 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500745.41
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(acetonitrile);ethoxymethanedithioate;nickel(2+);tris(5-methyl-3-phenylpyrazol-1-yl)boranuide?
The IUPAC name of bis(acetonitrile);ethoxymethanedithioate;nickel(2+);tris(5-methyl-3-phenylpyrazol-1-yl)boranuide (CID 139128407) is bis(acetonitrile);ethoxymethanedithioate;nickel(2+);tris(5-methyl-3-phenylpyrazol-1-yl)boranuide.
What is the SMILES notation for bis(acetonitrile);ethoxymethanedithioate;nickel(2+);tris(5-methyl-3-phenylpyrazol-1-yl)boranuide?
The canonical SMILES for bis(acetonitrile);ethoxymethanedithioate;nickel(2+);tris(5-methyl-3-phenylpyrazol-1-yl)boranuide is CC#N.CC#N.CCOC(=S)[S-].Cc1cc(-c2ccccc2)nn1[BH-](n1nc(-c2ccccc2)cc1C)n1nc(-c2ccccc2)cc1C.[Ni+2].
What is the InChIKey of bis(acetonitrile);ethoxymethanedithioate;nickel(2+);tris(5-methyl-3-phenylpyrazol-1-yl)boranuide?
The InChIKey is VTNYCBFYZBEBSW-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H28BN6.C3H6OS2.2C2H3N.Ni/c1-22-19-28(25-13-7-4-8-14-25)32-35(22)31(36-23(2)20-29(33-36)26-15-9-5-10-16-26)37-24(3)21-30(34-37)27-17-11-6-12-18-27;1-2-4-3(5)6;2*1-2-3;/h4-21,31H,1-3H3;2H2,1H3,(H,5,6);2*1H3;/q-1;;;;+2/p-1.
What are the key properties of bis(acetonitrile);ethoxymethanedithioate;nickel(2+);tris(5-methyl-3-phenylpyrazol-1-yl)boranuide?
bis(acetonitrile);ethoxymethanedithioate;nickel(2+);tris(5-methyl-3-phenylpyrazol-1-yl)boranuide has a molecular weight of 745.41 g/mol, XLogP of 7.78, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis(acetonitrile);ethoxymethanedithioate;nickel(2+);tris(5-methyl-3-phenylpyrazol-1-yl)boranuide is sourced from PubChem (CID 139128407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).