copper;bis(phenyl(pyridin-2-yl)methanone);diisothiocyanate

C26H18CuN4O2S2 — CID 139144534

IUPACcopper;bis(phenyl(pyridin-2-yl)methanone);diisothiocyanate
SMILESO=C(c1ccccc1)c1ccccn1.O=C(c1ccccc1)c1ccccn1.[Cu+2].[N-]=C=S.[N-]=C=S
InChIInChI=1S/2C12H9NO.2CNS.Cu/c2*14-12(10-6-2-1-3-7-10)11-8-4-5-9-13-11;2*2-1-3;/h2*1-9H;;;/q;;2*-1;+2
InChIKeyUADGODXASIMMQR-UHFFFAOYSA-N
MW546.14 g/mol
LogP5.94
Rot. Bonds4

About copper;bis(phenyl(pyridin-2-yl)methanone);diisothiocyanate

copper;bis(phenyl(pyridin-2-yl)methanone);diisothiocyanate (PubChem CID 139144534) has the molecular formula C26H18CuN4O2S2 and a molecular weight of 546.14 g/mol. Its IUPAC name is copper;bis(phenyl(pyridin-2-yl)methanone);diisothiocyanate.

Molecular Properties

Compound Namecopper;bis(phenyl(pyridin-2-yl)methanone);diisothiocyanate
PubChem CID139144534
Molecular FormulaC26H18CuN4O2S2
Molecular Weight546.14 g/mol
Exact Mass545.02
IUPAC Namecopper;bis(phenyl(pyridin-2-yl)methanone);diisothiocyanate
SMILESO=C(c1ccccc1)c1ccccn1.O=C(c1ccccc1)c1ccccn1.[Cu+2].[N-]=C=S.[N-]=C=S
InChIInChI=1S/2C12H9NO.2CNS.Cu/c2*14-12(10-6-2-1-3-7-10)11-8-4-5-9-13-11;2*2-1-3;/h2*1-9H;;;/q;;2*-1;+2
InChIKeyUADGODXASIMMQR-UHFFFAOYSA-N
XLogP5.94
TPSA104.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.14
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 copper;bis(phenyl(pyridin-2-yl)methanone);diisothiocyanate?
The IUPAC name of copper;bis(phenyl(pyridin-2-yl)methanone);diisothiocyanate (CID 139144534) is copper;bis(phenyl(pyridin-2-yl)methanone);diisothiocyanate.
What is the SMILES notation for copper;bis(phenyl(pyridin-2-yl)methanone);diisothiocyanate?
The canonical SMILES for copper;bis(phenyl(pyridin-2-yl)methanone);diisothiocyanate is O=C(c1ccccc1)c1ccccn1.O=C(c1ccccc1)c1ccccn1.[Cu+2].[N-]=C=S.[N-]=C=S.
What is the InChIKey of copper;bis(phenyl(pyridin-2-yl)methanone);diisothiocyanate?
The InChIKey is UADGODXASIMMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H9NO.2CNS.Cu/c2*14-12(10-6-2-1-3-7-10)11-8-4-5-9-13-11;2*2-1-3;/h2*1-9H;;;/q;;2*-1;+2.
What are the key properties of copper;bis(phenyl(pyridin-2-yl)methanone);diisothiocyanate?
copper;bis(phenyl(pyridin-2-yl)methanone);diisothiocyanate has a molecular weight of 546.14 g/mol, XLogP of 5.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for copper;bis(phenyl(pyridin-2-yl)methanone);diisothiocyanate is sourced from PubChem (CID 139144534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).