copper(1+);dichloromethane;2-dipyridin-2-ylphosphorylpyridine;isothiocyanate

C17H14Cl2CuN4OPS — CID 139177598

IUPACcopper(1+);dichloromethane;2-dipyridin-2-ylphosphorylpyridine;isothiocyanate
SMILESClCCl.O=P(c1ccccn1)(c1ccccn1)c1ccccn1.[Cu+].[N-]=C=S
InChIInChI=1S/C15H12N3OP.CH2Cl2.CNS.Cu/c19-20(13-7-1-4-10-16-13,14-8-2-5-11-17-14)15-9-3-6-12-18-15;2*2-1-3;/h1-12H;1H2;;/q;;-1;+1
InChIKeyKHUINOQQCDCEIA-UHFFFAOYSA-N
MW487.82 g/mol
LogP3.59
Rot. Bonds3

About copper(1+);dichloromethane;2-dipyridin-2-ylphosphorylpyridine;isothiocyanate

copper(1+);dichloromethane;2-dipyridin-2-ylphosphorylpyridine;isothiocyanate (PubChem CID 139177598) has the molecular formula C17H14Cl2CuN4OPS and a molecular weight of 487.82 g/mol. Its IUPAC name is copper(1+);dichloromethane;2-dipyridin-2-ylphosphorylpyridine;isothiocyanate.

Molecular Properties

Compound Namecopper(1+);dichloromethane;2-dipyridin-2-ylphosphorylpyridine;isothiocyanate
PubChem CID139177598
Molecular FormulaC17H14Cl2CuN4OPS
Molecular Weight487.82 g/mol
Exact Mass485.93
IUPAC Namecopper(1+);dichloromethane;2-dipyridin-2-ylphosphorylpyridine;isothiocyanate
SMILESClCCl.O=P(c1ccccn1)(c1ccccn1)c1ccccn1.[Cu+].[N-]=C=S
InChIInChI=1S/C15H12N3OP.CH2Cl2.CNS.Cu/c19-20(13-7-1-4-10-16-13,14-8-2-5-11-17-14)15-9-3-6-12-18-15;2*2-1-3;/h1-12H;1H2;;/q;;-1;+1
InChIKeyKHUINOQQCDCEIA-UHFFFAOYSA-N
XLogP3.59
TPSA78.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.82
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of copper(1+);dichloromethane;2-dipyridin-2-ylphosphorylpyridine;isothiocyanate?
The IUPAC name of copper(1+);dichloromethane;2-dipyridin-2-ylphosphorylpyridine;isothiocyanate (CID 139177598) is copper(1+);dichloromethane;2-dipyridin-2-ylphosphorylpyridine;isothiocyanate.
What is the SMILES notation for copper(1+);dichloromethane;2-dipyridin-2-ylphosphorylpyridine;isothiocyanate?
The canonical SMILES for copper(1+);dichloromethane;2-dipyridin-2-ylphosphorylpyridine;isothiocyanate is ClCCl.O=P(c1ccccn1)(c1ccccn1)c1ccccn1.[Cu+].[N-]=C=S.
What is the InChIKey of copper(1+);dichloromethane;2-dipyridin-2-ylphosphorylpyridine;isothiocyanate?
The InChIKey is KHUINOQQCDCEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N3OP.CH2Cl2.CNS.Cu/c19-20(13-7-1-4-10-16-13,14-8-2-5-11-17-14)15-9-3-6-12-18-15;2*2-1-3;/h1-12H;1H2;;/q;;-1;+1.
What are the key properties of copper(1+);dichloromethane;2-dipyridin-2-ylphosphorylpyridine;isothiocyanate?
copper(1+);dichloromethane;2-dipyridin-2-ylphosphorylpyridine;isothiocyanate has a molecular weight of 487.82 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for copper(1+);dichloromethane;2-dipyridin-2-ylphosphorylpyridine;isothiocyanate is sourced from PubChem (CID 139177598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).