copper;bis(1,10-phenanthroline);isothiocyanate;perchlorate

C25H16ClCuN5O4S — CID 139057283

IUPACcopper;bis(1,10-phenanthroline);isothiocyanate;perchlorate
SMILES[Cu+2].[N-]=C=S.[O-][Cl+3]([O-])([O-])[O-].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.CNS.ClHO4.Cu/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2-1-3;2-1(3,4)5;/h2*1-8H;;(H,2,3,4,5);/q;;-1;;+2/p-1
InChIKeyZHIQULNYOLFHKB-UHFFFAOYSA-M
MW581.50 g/mol
LogP1.47
Rot. Bonds

About copper;bis(1,10-phenanthroline);isothiocyanate;perchlorate

copper;bis(1,10-phenanthroline);isothiocyanate;perchlorate (PubChem CID 139057283) has the molecular formula C25H16ClCuN5O4S and a molecular weight of 581.50 g/mol. Its IUPAC name is copper;bis(1,10-phenanthroline);isothiocyanate;perchlorate.

Molecular Properties

Compound Namecopper;bis(1,10-phenanthroline);isothiocyanate;perchlorate
PubChem CID139057283
Molecular FormulaC25H16ClCuN5O4S
Molecular Weight581.50 g/mol
Exact Mass579.99
IUPAC Namecopper;bis(1,10-phenanthroline);isothiocyanate;perchlorate
SMILES[Cu+2].[N-]=C=S.[O-][Cl+3]([O-])([O-])[O-].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.CNS.ClHO4.Cu/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2-1-3;2-1(3,4)5;/h2*1-8H;;(H,2,3,4,5);/q;;-1;;+2/p-1
InChIKeyZHIQULNYOLFHKB-UHFFFAOYSA-M
XLogP1.47
TPSA166.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.50
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4,7-Diphenyl-1,10-phenanthroline
CID 72812
1,10-Phenanthroline ferrous perchlorate
CID 84537
1,10-Phenanthroline ferrous sulfate
CID 84567
9-[5-(beta-Carboline-9-yl)pentyl]-beta-carboline
CID 46223112
Bis(1,10-phenanthroline)copper(2+)
CID 146186
Tris(1,10-phenanthroline)iron(2+)
CID 84602
Pt(Phen)Cl2, 2
CID 3524225
1-Pyridin-3-yl-9-[6-(1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)hexyl]pyrido[3,4-b]indole
CID 71539945
(8S)-N-(3-piperazin-1-ylpropyl)-N-[[9-(pyridin-2-ylmethyl)pyrido[3,4-b]indol-1-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 59176597
Tris(bipyridine)ruthenium(II) chloride hexahydrate
CID 170850
Tris(1,10-phenanthroline); dichlororuthenium
CID 6096197
Bis(cyano-C)bis(1,10-phenanthroline-N1,N10)iron
CID 167165

Frequently Asked Questions

What is the IUPAC name of copper;bis(1,10-phenanthroline);isothiocyanate;perchlorate?
The IUPAC name of copper;bis(1,10-phenanthroline);isothiocyanate;perchlorate (CID 139057283) is copper;bis(1,10-phenanthroline);isothiocyanate;perchlorate.
What is the SMILES notation for copper;bis(1,10-phenanthroline);isothiocyanate;perchlorate?
The canonical SMILES for copper;bis(1,10-phenanthroline);isothiocyanate;perchlorate is [Cu+2].[N-]=C=S.[O-][Cl+3]([O-])([O-])[O-].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of copper;bis(1,10-phenanthroline);isothiocyanate;perchlorate?
The InChIKey is ZHIQULNYOLFHKB-UHFFFAOYSA-M. The full InChI is InChI=1S/2C12H8N2.CNS.ClHO4.Cu/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2-1-3;2-1(3,4)5;/h2*1-8H;;(H,2,3,4,5);/q;;-1;;+2/p-1.
What are the key properties of copper;bis(1,10-phenanthroline);isothiocyanate;perchlorate?
copper;bis(1,10-phenanthroline);isothiocyanate;perchlorate has a molecular weight of 581.50 g/mol, XLogP of 1.47, 0 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for copper;bis(1,10-phenanthroline);isothiocyanate;perchlorate is sourced from PubChem (CID 139057283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).