zinc;tris(acetonitrile);bis(2-(6-pyrazol-1-yl-2-pyridinyl)-1,10-phenanthroline);diperchlorate

C46H35Cl2N13O8Zn — CID 139170590

IUPACzinc;tris(acetonitrile);bis(2-(6-pyrazol-1-yl-2-pyridinyl)-1,10-phenanthroline);diperchlorate
SMILESCC#N.CC#N.CC#N.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[Zn+2].c1cc(-c2ccc3ccc4cccnc4c3n2)nc(-n2cccn2)c1.c1cc(-c2ccc3ccc4cccnc4c3n2)nc(-n2cccn2)c1
InChIInChI=1S/2C20H13N5.3C2H3N.2ClHO4.Zn/c2*1-5-16(23-18(6-1)25-13-3-12-22-25)17-10-9-15-8-7-14-4-2-11-21-19(14)20(15)24-17;3*1-2-3;2*2-1(3,4)5;/h2*1-13H;3*1H3;2*(H,2,3,4,5);/q;;;;;;;+2/p-2
InChIKeyUZFACYLYSPLKOH-UHFFFAOYSA-L
MW1034.16 g/mol
LogP0.14
Rot. Bonds4

About zinc;tris(acetonitrile);bis(2-(6-pyrazol-1-yl-2-pyridinyl)-1,10-phenanthroline);diperchlorate

zinc;tris(acetonitrile);bis(2-(6-pyrazol-1-yl-2-pyridinyl)-1,10-phenanthroline);diperchlorate (PubChem CID 139170590) has the molecular formula C46H35Cl2N13O8Zn and a molecular weight of 1034.16 g/mol. Its IUPAC name is zinc;tris(acetonitrile);bis(2-(6-pyrazol-1-yl-2-pyridinyl)-1,10-phenanthroline);diperchlorate.

Molecular Properties

Compound Namezinc;tris(acetonitrile);bis(2-(6-pyrazol-1-yl-2-pyridinyl)-1,10-phenanthroline);diperchlorate
PubChem CID139170590
Molecular FormulaC46H35Cl2N13O8Zn
Molecular Weight1034.16 g/mol
Exact Mass1031.14
IUPAC Namezinc;tris(acetonitrile);bis(2-(6-pyrazol-1-yl-2-pyridinyl)-1,10-phenanthroline);diperchlorate
SMILESCC#N.CC#N.CC#N.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[Zn+2].c1cc(-c2ccc3ccc4cccnc4c3n2)nc(-n2cccn2)c1.c1cc(-c2ccc3ccc4cccnc4c3n2)nc(-n2cccn2)c1
InChIInChI=1S/2C20H13N5.3C2H3N.2ClHO4.Zn/c2*1-5-16(23-18(6-1)25-13-3-12-22-25)17-10-9-15-8-7-14-4-2-11-21-19(14)20(15)24-17;3*1-2-3;2*2-1(3,4)5;/h2*1-13H;3*1H3;2*(H,2,3,4,5);/q;;;;;;;+2/p-2
InChIKeyUZFACYLYSPLKOH-UHFFFAOYSA-L
XLogP0.14
TPSA368.83 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds4
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001034.16
LogP ≤ 50.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

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Related Compounds

2,6-di(pyrazol-1-yl)pyridine;2,6-dipyridin-2-ylpyridine;ethane;methane;bis(prop-1-yne)
CID 158188771
2,6-di(pyrazol-1-yl)pyridine;ethane
CID 144724019
2,6-di(pyrazol-1-yl)pyridine;ethane
CID 161004059
cobalt;2,6-di(pyrazol-1-yl)pyridine
CID 175285024
1-(1,10-phenanthrolin-2-yl)pyrazole-4-carbonitrile
CID 70653467
2-(triazol-2-yl)-1,10-phenanthroline
CID 70653379
3-(1,10-phenanthrolin-2-yl)-[1,2,4]triazino[6,5-f][1,10]phenanthroline;bis(2-pyridin-2-ylpyridine);ruthenium(2+);diperchlorate
CID 11193998
2-naphthalen-1-yl-9-quinolin-8-yl-1,10-phenanthroline
CID 134167279
2-(1,10-phenanthrolin-2-yl)-1H-imidazole-4,5-dicarbonitrile
CID 70653417
dichlororuthenium;tris(1,10-phenanthroline);hexahydrate
CID 53393580
sodium;cobalt(3+);molybdenum;(oxygen(2-));tris(1,10-phenanthroline);trihydrate
CID 139178820
acetonitrile;2,6-dipyridin-2-ylpyridine;4-ethynyl-2,6-dipyridin-2-ylpyridine;ruthenium(2+);diperchlorate
CID 139139277

Frequently Asked Questions

What is the IUPAC name of zinc;tris(acetonitrile);bis(2-(6-pyrazol-1-yl-2-pyridinyl)-1,10-phenanthroline);diperchlorate?
The IUPAC name of zinc;tris(acetonitrile);bis(2-(6-pyrazol-1-yl-2-pyridinyl)-1,10-phenanthroline);diperchlorate (CID 139170590) is zinc;tris(acetonitrile);bis(2-(6-pyrazol-1-yl-2-pyridinyl)-1,10-phenanthroline);diperchlorate.
What is the SMILES notation for zinc;tris(acetonitrile);bis(2-(6-pyrazol-1-yl-2-pyridinyl)-1,10-phenanthroline);diperchlorate?
The canonical SMILES for zinc;tris(acetonitrile);bis(2-(6-pyrazol-1-yl-2-pyridinyl)-1,10-phenanthroline);diperchlorate is CC#N.CC#N.CC#N.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[Zn+2].c1cc(-c2ccc3ccc4cccnc4c3n2)nc(-n2cccn2)c1.c1cc(-c2ccc3ccc4cccnc4c3n2)nc(-n2cccn2)c1.
What is the InChIKey of zinc;tris(acetonitrile);bis(2-(6-pyrazol-1-yl-2-pyridinyl)-1,10-phenanthroline);diperchlorate?
The InChIKey is UZFACYLYSPLKOH-UHFFFAOYSA-L. The full InChI is InChI=1S/2C20H13N5.3C2H3N.2ClHO4.Zn/c2*1-5-16(23-18(6-1)25-13-3-12-22-25)17-10-9-15-8-7-14-4-2-11-21-19(14)20(15)24-17;3*1-2-3;2*2-1(3,4)5;/h2*1-13H;3*1H3;2*(H,2,3,4,5);/q;;;;;;;+2/p-2.
What are the key properties of zinc;tris(acetonitrile);bis(2-(6-pyrazol-1-yl-2-pyridinyl)-1,10-phenanthroline);diperchlorate?
zinc;tris(acetonitrile);bis(2-(6-pyrazol-1-yl-2-pyridinyl)-1,10-phenanthroline);diperchlorate has a molecular weight of 1034.16 g/mol, XLogP of 0.14, 4 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;tris(acetonitrile);bis(2-(6-pyrazol-1-yl-2-pyridinyl)-1,10-phenanthroline);diperchlorate is sourced from PubChem (CID 139170590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).