cyanic acid;nickel(2+);tetrakis(nickel(3+));pentakis(2-(3-phenylbenzene-2-id-1-yl)pyridine);propane;cyanide;isocyanate;isothiocyanate;thiocyanate

C105H91N10Ni5O2S2-5 — CID 161185198

IUPACcyanic acid;nickel(2+);tetrakis(nickel(3+));pentakis(2-(3-phenylbenzene-2-id-1-yl)pyridine);propane;cyanide;isocyanate;isothiocyanate;thiocyanate
SMILESC[CH-]C.C[CH-]C.C[CH-]C.C[CH-]C.C[CH-]C.N#CO.N#C[S-].[C-]#N.[N-]=C=O.[N-]=C=S.[Ni+2].[Ni+3].[Ni+3].[Ni+3].[Ni+3].[c-]1ccccc1-c1[c-]c(-c2ccccn2)ccc1.[c-]1ccccc1-c1[c-]c(-c2ccccn2)ccc1.[c-]1ccccc1-c1[c-]c(-c2ccccn2)ccc1.[c-]1ccccc1-c1[c-]c(-c2ccccn2)ccc1.[c-]1ccccc1-c1[c-]c(-c2ccccn2)ccc1
InChIInChI=1S/5C17H11N.5C3H7.CHNO.CNO.CHNS.CNS.CN.5Ni/c5*1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;5*1-3-2;4*2-1-3;1-2;;;;;/h5*1-7,9-12H;5*3H,1-2H3;3H;;3H;;;;;;;/q5*-2;5*-1;;-1;;2*-1;+2;4*+3/p-1
InChIKeyYSBFOGBXLDHJRZ-UHFFFAOYSA-M
MW1882.55 g/mol
LogP26.72
Rot. Bonds10

About cyanic acid;nickel(2+);tetrakis(nickel(3+));pentakis(2-(3-phenylbenzene-2-id-1-yl)pyridine);propane;cyanide;isocyanate;isothiocyanate;thiocyanate

cyanic acid;nickel(2+);tetrakis(nickel(3+));pentakis(2-(3-phenylbenzene-2-id-1-yl)pyridine);propane;cyanide;isocyanate;isothiocyanate;thiocyanate (PubChem CID 161185198) has the molecular formula C105H91N10Ni5O2S2-5 and a molecular weight of 1882.55 g/mol. Its IUPAC name is cyanic acid;nickel(2+);tetrakis(nickel(3+));pentakis(2-(3-phenylbenzene-2-id-1-yl)pyridine);propane;cyanide;isocyanate;isothiocyanate;thiocyanate.

Molecular Properties

Compound Namecyanic acid;nickel(2+);tetrakis(nickel(3+));pentakis(2-(3-phenylbenzene-2-id-1-yl)pyridine);propane;cyanide;isocyanate;isothiocyanate;thiocyanate
PubChem CID161185198
Molecular FormulaC105H91N10Ni5O2S2-5
Molecular Weight1882.55 g/mol
Exact Mass1877.36
IUPAC Namecyanic acid;nickel(2+);tetrakis(nickel(3+));pentakis(2-(3-phenylbenzene-2-id-1-yl)pyridine);propane;cyanide;isocyanate;isothiocyanate;thiocyanate
SMILESC[CH-]C.C[CH-]C.C[CH-]C.C[CH-]C.C[CH-]C.N#CO.N#C[S-].[C-]#N.[N-]=C=O.[N-]=C=S.[Ni+2].[Ni+3].[Ni+3].[Ni+3].[Ni+3].[c-]1ccccc1-c1[c-]c(-c2ccccn2)ccc1.[c-]1ccccc1-c1[c-]c(-c2ccccn2)ccc1.[c-]1ccccc1-c1[c-]c(-c2ccccn2)ccc1.[c-]1ccccc1-c1[c-]c(-c2ccccn2)ccc1.[c-]1ccccc1-c1[c-]c(-c2ccccn2)ccc1
InChIInChI=1S/5C17H11N.5C3H7.CHNO.CNO.CHNS.CNS.CN.5Ni/c5*1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;5*1-3-2;4*2-1-3;1-2;;;;;/h5*1-7,9-12H;5*3H,1-2H3;3H;;3H;;;;;;;/q5*-2;5*-1;;-1;;2*-1;+2;4*+3/p-1
InChIKeyYSBFOGBXLDHJRZ-UHFFFAOYSA-M
XLogP26.72
TPSA217.72 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001882.55
LogP ≤ 526.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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CID 171470504
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CID 58871037
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CID 160602835
chlorozinc(1+);2-phenylpyridine
CID 59773311
dichloroiridium(1+);tetrakis(2-phenylpyridine)
CID 175874187
tetrakis(iridium);bis(methyl 2-phenylpyridine-4-carboxylate);hexakis(2-phenylpyridine);tetracyanide
CID 58274039
iridium(3+);3-methyl-1-[3-(3-methylpyrazol-1-yl)benzene-2-id-1-yl]pyrazole;2-phenylpyridine;cyanide
CID 58965509

Frequently Asked Questions

What is the IUPAC name of cyanic acid;nickel(2+);tetrakis(nickel(3+));pentakis(2-(3-phenylbenzene-2-id-1-yl)pyridine);propane;cyanide;isocyanate;isothiocyanate;thiocyanate?
The IUPAC name of cyanic acid;nickel(2+);tetrakis(nickel(3+));pentakis(2-(3-phenylbenzene-2-id-1-yl)pyridine);propane;cyanide;isocyanate;isothiocyanate;thiocyanate (CID 161185198) is cyanic acid;nickel(2+);tetrakis(nickel(3+));pentakis(2-(3-phenylbenzene-2-id-1-yl)pyridine);propane;cyanide;isocyanate;isothiocyanate;thiocyanate.
What is the SMILES notation for cyanic acid;nickel(2+);tetrakis(nickel(3+));pentakis(2-(3-phenylbenzene-2-id-1-yl)pyridine);propane;cyanide;isocyanate;isothiocyanate;thiocyanate?
The canonical SMILES for cyanic acid;nickel(2+);tetrakis(nickel(3+));pentakis(2-(3-phenylbenzene-2-id-1-yl)pyridine);propane;cyanide;isocyanate;isothiocyanate;thiocyanate is C[CH-]C.C[CH-]C.C[CH-]C.C[CH-]C.C[CH-]C.N#CO.N#C[S-].[C-]#N.[N-]=C=O.[N-]=C=S.[Ni+2].[Ni+3].[Ni+3].[Ni+3].[Ni+3].[c-]1ccccc1-c1[c-]c(-c2ccccn2)ccc1.[c-]1ccccc1-c1[c-]c(-c2ccccn2)ccc1.[c-]1ccccc1-c1[c-]c(-c2ccccn2)ccc1.[c-]1ccccc1-c1[c-]c(-c2ccccn2)ccc1.[c-]1ccccc1-c1[c-]c(-c2ccccn2)ccc1.
What is the InChIKey of cyanic acid;nickel(2+);tetrakis(nickel(3+));pentakis(2-(3-phenylbenzene-2-id-1-yl)pyridine);propane;cyanide;isocyanate;isothiocyanate;thiocyanate?
The InChIKey is YSBFOGBXLDHJRZ-UHFFFAOYSA-M. The full InChI is InChI=1S/5C17H11N.5C3H7.CHNO.CNO.CHNS.CNS.CN.5Ni/c5*1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;5*1-3-2;4*2-1-3;1-2;;;;;/h5*1-7,9-12H;5*3H,1-2H3;3H;;3H;;;;;;;/q5*-2;5*-1;;-1;;2*-1;+2;4*+3/p-1.
What are the key properties of cyanic acid;nickel(2+);tetrakis(nickel(3+));pentakis(2-(3-phenylbenzene-2-id-1-yl)pyridine);propane;cyanide;isocyanate;isothiocyanate;thiocyanate?
cyanic acid;nickel(2+);tetrakis(nickel(3+));pentakis(2-(3-phenylbenzene-2-id-1-yl)pyridine);propane;cyanide;isocyanate;isothiocyanate;thiocyanate has a molecular weight of 1882.55 g/mol, XLogP of 26.72, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for cyanic acid;nickel(2+);tetrakis(nickel(3+));pentakis(2-(3-phenylbenzene-2-id-1-yl)pyridine);propane;cyanide;isocyanate;isothiocyanate;thiocyanate is sourced from PubChem (CID 161185198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).