bis(cadmium(2+));methanol;bis(tris(6-pyridin-2-yl-2-pyridinyl)methanol);tetraperchlorate

C66H60Cd2Cl4N12O22 — CID 139161444

IUPACbis(cadmium(2+));methanol;bis(tris(6-pyridin-2-yl-2-pyridinyl)methanol);tetraperchlorate
SMILESCO.CO.CO.CO.OC(c1cccc(-c2ccccn2)n1)(c1cccc(-c2ccccn2)n1)c1cccc(-c2ccccn2)n1.OC(c1cccc(-c2ccccn2)n1)(c1cccc(-c2ccccn2)n1)c1cccc(-c2ccccn2)n1.[Cd+2].[Cd+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/2C31H22N6O.4CH4O.2Cd.4ClHO4/c2*38-31(28-16-7-13-25(35-28)22-10-1-4-19-32-22,29-17-8-14-26(36-29)23-11-2-5-20-33-23)30-18-9-15-27(37-30)24-12-3-6-21-34-24;4*1-2;;;4*2-1(3,4)5/h2*1-21,38H;4*2H,1H3;;;4*(H,2,3,4,5)/q;;;;;;2*+2;;;;/p-4
InChIKeyUVVGSEYFXHRSGX-UHFFFAOYSA-J
MW1739.90 g/mol
LogP-9.91
Rot. Bonds12

About bis(cadmium(2+));methanol;bis(tris(6-pyridin-2-yl-2-pyridinyl)methanol);tetraperchlorate

bis(cadmium(2+));methanol;bis(tris(6-pyridin-2-yl-2-pyridinyl)methanol);tetraperchlorate (PubChem CID 139161444) has the molecular formula C66H60Cd2Cl4N12O22 and a molecular weight of 1739.90 g/mol. Its IUPAC name is bis(cadmium(2+));methanol;bis(tris(6-pyridin-2-yl-2-pyridinyl)methanol);tetraperchlorate.

Molecular Properties

Compound Namebis(cadmium(2+));methanol;bis(tris(6-pyridin-2-yl-2-pyridinyl)methanol);tetraperchlorate
PubChem CID139161444
Molecular FormulaC66H60Cd2Cl4N12O22
Molecular Weight1739.90 g/mol
Exact Mass1740.08
IUPAC Namebis(cadmium(2+));methanol;bis(tris(6-pyridin-2-yl-2-pyridinyl)methanol);tetraperchlorate
SMILESCO.CO.CO.CO.OC(c1cccc(-c2ccccn2)n1)(c1cccc(-c2ccccn2)n1)c1cccc(-c2ccccn2)n1.OC(c1cccc(-c2ccccn2)n1)(c1cccc(-c2ccccn2)n1)c1cccc(-c2ccccn2)n1.[Cd+2].[Cd+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/2C31H22N6O.4CH4O.2Cd.4ClHO4/c2*38-31(28-16-7-13-25(35-28)22-10-1-4-19-32-22,29-17-8-14-26(36-29)23-11-2-5-20-33-23)30-18-9-15-27(37-30)24-12-3-6-21-34-24;4*1-2;;;4*2-1(3,4)5/h2*1-21,38H;4*2H,1H3;;;4*(H,2,3,4,5)/q;;;;;;2*+2;;;;/p-4
InChIKeyUVVGSEYFXHRSGX-UHFFFAOYSA-J
XLogP-9.91
TPSA645.02 Ų
H-Bond Donors6
H-Bond Acceptors34
Rotatable Bonds12
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001739.90
LogP ≤ 5-9.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1034

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Related Compounds

Dioxidanium;benzene;bis(cobalt(2+));bis(phenyl-bis(6-pyridin-2-yl-2-pyridinyl)methanol);rhenium;hexakis(trifluoromethanesulfonate)
CID 168343203
tetrakis((NE,2Z)-N-[(2-hydroxyphenyl)methylidene]-6-pyridin-2-ylpyridine-2-carbohydrazonate);tetrakis(manganese(2+));bis(propan-1-ol);tetraperchlorate;dihydrate
CID 139045128
Bis(di-2-pyridyl-1-hydroxymethoxy)cobalt(III) Perchlorate Trihydrate
CID 139055892
bis(di-2-pyridylmethanediol-N,N')iron(III) nitrate dihydrate
CID 139065552
Bis(mu~2~-hydroxydi-2-pyridylmethanolato-kappa^4^N,O:O,N')bis[(pyridine-kappaN)copper(II)] bis(perchlorate)
CID 139071977
Bis(dichloromethane);bis(iridium);hexakis(2-pyridin-2-ylpropan-2-olate);dihexafluorophosphate
CID 139124173
Octacopper;tetrakis(dipyridin-2-ylmethanediolate);tetrakis(pyridin-2-ol);tetraacetate;tetraperchlorate;tetrahydrate
CID 139134227
Hexakis(dichloromethane);tetrakis(nickel(2+));octakis(pyridin-2-ylmethanol);octachloride
CID 139150637
Bis(manganese(2+));bis(tris(6-pyridin-2-yl-2-pyridinyl)methanol);tetraperchlorate;dihydrate
CID 139161442
ZINC;tris(6-pyridin-2-yl-2-pyridinyl)methanol;diperchlorate
CID 139161443
bis(2-N,6-N-bis(pyridin-2-ylmethyl)pyridine-2,6-dicarboximidate);bis(mercury(2+));pentahydrate
CID 139165368
Acetonitrile;dipyridin-2-yl-(6-pyridin-2-yl-2-pyridinyl)methanol;nickel(2+);diperchlorate
CID 139168671

Frequently Asked Questions

What is the IUPAC name of bis(cadmium(2+));methanol;bis(tris(6-pyridin-2-yl-2-pyridinyl)methanol);tetraperchlorate?
The IUPAC name of bis(cadmium(2+));methanol;bis(tris(6-pyridin-2-yl-2-pyridinyl)methanol);tetraperchlorate (CID 139161444) is bis(cadmium(2+));methanol;bis(tris(6-pyridin-2-yl-2-pyridinyl)methanol);tetraperchlorate.
What is the SMILES notation for bis(cadmium(2+));methanol;bis(tris(6-pyridin-2-yl-2-pyridinyl)methanol);tetraperchlorate?
The canonical SMILES for bis(cadmium(2+));methanol;bis(tris(6-pyridin-2-yl-2-pyridinyl)methanol);tetraperchlorate is CO.CO.CO.CO.OC(c1cccc(-c2ccccn2)n1)(c1cccc(-c2ccccn2)n1)c1cccc(-c2ccccn2)n1.OC(c1cccc(-c2ccccn2)n1)(c1cccc(-c2ccccn2)n1)c1cccc(-c2ccccn2)n1.[Cd+2].[Cd+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of bis(cadmium(2+));methanol;bis(tris(6-pyridin-2-yl-2-pyridinyl)methanol);tetraperchlorate?
The InChIKey is UVVGSEYFXHRSGX-UHFFFAOYSA-J. The full InChI is InChI=1S/2C31H22N6O.4CH4O.2Cd.4ClHO4/c2*38-31(28-16-7-13-25(35-28)22-10-1-4-19-32-22,29-17-8-14-26(36-29)23-11-2-5-20-33-23)30-18-9-15-27(37-30)24-12-3-6-21-34-24;4*1-2;;;4*2-1(3,4)5/h2*1-21,38H;4*2H,1H3;;;4*(H,2,3,4,5)/q;;;;;;2*+2;;;;/p-4.
What are the key properties of bis(cadmium(2+));methanol;bis(tris(6-pyridin-2-yl-2-pyridinyl)methanol);tetraperchlorate?
bis(cadmium(2+));methanol;bis(tris(6-pyridin-2-yl-2-pyridinyl)methanol);tetraperchlorate has a molecular weight of 1739.90 g/mol, XLogP of -9.91, 12 rotatable bonds, 6 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cadmium(2+));methanol;bis(tris(6-pyridin-2-yl-2-pyridinyl)methanol);tetraperchlorate is sourced from PubChem (CID 139161444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).