methanol;nickel(2+);bis(phenyl(pyridin-4-yl)methanone);diisothiocyanate

C29H30N4NiO5S2 — CID 139088783

IUPACmethanol;nickel(2+);bis(phenyl(pyridin-4-yl)methanone);diisothiocyanate
SMILESCO.CO.CO.O=C(c1ccccc1)c1ccncc1.O=C(c1ccccc1)c1ccncc1.[N-]=C=S.[N-]=C=S.[Ni+2]
InChIInChI=1S/2C12H9NO.2CNS.3CH4O.Ni/c2*14-12(10-4-2-1-3-5-10)11-6-8-13-9-7-11;2*2-1-3;3*1-2;/h2*1-9H;;;3*2H,1H3;/q;;2*-1;;;;+2
InChIKeyDYWSBNIBOZDYTN-UHFFFAOYSA-N
MW637.41 g/mol
LogP4.77
Rot. Bonds4

About methanol;nickel(2+);bis(phenyl(pyridin-4-yl)methanone);diisothiocyanate

methanol;nickel(2+);bis(phenyl(pyridin-4-yl)methanone);diisothiocyanate (PubChem CID 139088783) has the molecular formula C29H30N4NiO5S2 and a molecular weight of 637.41 g/mol. Its IUPAC name is methanol;nickel(2+);bis(phenyl(pyridin-4-yl)methanone);diisothiocyanate.

Molecular Properties

Compound Namemethanol;nickel(2+);bis(phenyl(pyridin-4-yl)methanone);diisothiocyanate
PubChem CID139088783
Molecular FormulaC29H30N4NiO5S2
Molecular Weight637.41 g/mol
Exact Mass636.10
IUPAC Namemethanol;nickel(2+);bis(phenyl(pyridin-4-yl)methanone);diisothiocyanate
SMILESCO.CO.CO.O=C(c1ccccc1)c1ccncc1.O=C(c1ccccc1)c1ccncc1.[N-]=C=S.[N-]=C=S.[Ni+2]
InChIInChI=1S/2C12H9NO.2CNS.3CH4O.Ni/c2*14-12(10-4-2-1-3-5-10)11-6-8-13-9-7-11;2*2-1-3;3*1-2;/h2*1-9H;;;3*2H,1H3;/q;;2*-1;;;;+2
InChIKeyDYWSBNIBOZDYTN-UHFFFAOYSA-N
XLogP4.77
TPSA165.21 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.41
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methanol;nickel(2+);bis(phenyl(pyridin-4-yl)methanone);diisothiocyanate?
The IUPAC name of methanol;nickel(2+);bis(phenyl(pyridin-4-yl)methanone);diisothiocyanate (CID 139088783) is methanol;nickel(2+);bis(phenyl(pyridin-4-yl)methanone);diisothiocyanate.
What is the SMILES notation for methanol;nickel(2+);bis(phenyl(pyridin-4-yl)methanone);diisothiocyanate?
The canonical SMILES for methanol;nickel(2+);bis(phenyl(pyridin-4-yl)methanone);diisothiocyanate is CO.CO.CO.O=C(c1ccccc1)c1ccncc1.O=C(c1ccccc1)c1ccncc1.[N-]=C=S.[N-]=C=S.[Ni+2].
What is the InChIKey of methanol;nickel(2+);bis(phenyl(pyridin-4-yl)methanone);diisothiocyanate?
The InChIKey is DYWSBNIBOZDYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H9NO.2CNS.3CH4O.Ni/c2*14-12(10-4-2-1-3-5-10)11-6-8-13-9-7-11;2*2-1-3;3*1-2;/h2*1-9H;;;3*2H,1H3;/q;;2*-1;;;;+2.
What are the key properties of methanol;nickel(2+);bis(phenyl(pyridin-4-yl)methanone);diisothiocyanate?
methanol;nickel(2+);bis(phenyl(pyridin-4-yl)methanone);diisothiocyanate has a molecular weight of 637.41 g/mol, XLogP of 4.77, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;nickel(2+);bis(phenyl(pyridin-4-yl)methanone);diisothiocyanate is sourced from PubChem (CID 139088783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).