zinc;tris(6-pyridin-2-yl-2-pyridinyl)methanol;diperchlorate

C31H22Cl2N6O9Zn — CID 139161443

IUPACzinc;tris(6-pyridin-2-yl-2-pyridinyl)methanol;diperchlorate
SMILESOC(c1cccc(-c2ccccn2)n1)(c1cccc(-c2ccccn2)n1)c1cccc(-c2ccccn2)n1.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[Zn+2]
InChIInChI=1S/C31H22N6O.2ClHO4.Zn/c38-31(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;2*2-1(3,4)5;/h1-21,38H;2*(H,2,3,4,5);/q;;;+2/p-2
InChIKeyKCYMJFFKIGQUOL-UHFFFAOYSA-L
MW758.85 g/mol
LogP-4.17
Rot. Bonds6

About zinc;tris(6-pyridin-2-yl-2-pyridinyl)methanol;diperchlorate

zinc;tris(6-pyridin-2-yl-2-pyridinyl)methanol;diperchlorate (PubChem CID 139161443) has the molecular formula C31H22Cl2N6O9Zn and a molecular weight of 758.85 g/mol. Its IUPAC name is zinc;tris(6-pyridin-2-yl-2-pyridinyl)methanol;diperchlorate.

Molecular Properties

Compound Namezinc;tris(6-pyridin-2-yl-2-pyridinyl)methanol;diperchlorate
PubChem CID139161443
Molecular FormulaC31H22Cl2N6O9Zn
Molecular Weight758.85 g/mol
Exact Mass756.01
IUPAC Namezinc;tris(6-pyridin-2-yl-2-pyridinyl)methanol;diperchlorate
SMILESOC(c1cccc(-c2ccccn2)n1)(c1cccc(-c2ccccn2)n1)c1cccc(-c2ccccn2)n1.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[Zn+2]
InChIInChI=1S/C31H22N6O.2ClHO4.Zn/c38-31(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;2*2-1(3,4)5;/h1-21,38H;2*(H,2,3,4,5);/q;;;+2/p-2
InChIKeyKCYMJFFKIGQUOL-UHFFFAOYSA-L
XLogP-4.17
TPSA282.05 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.85
LogP ≤ 5-4.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

[Co(bpyPY2OH)(MeCN)(OTf)](OTf)
CID 139042188
2,6-Bis[bis(2-pyridyl)hydroxymethyl]pyridine
CID 90820104
Tris(6-pyridin-2-yl-2-pyridinyl)methanol
CID 90818925
Pyridin-2-yl-bis(6-pyridin-2-yl-2-pyridinyl)methanol
CID 102494319
Bis(dipyridin-2-ylmethanediol);platinum(2+);dichloride;tetrahydrate
CID 139053883
Bis(2,2'-dipyridylmethanediol-N,N')palladium(II) Chloride Tetrahydrate
CID 139055522
Bis(di-2-pyridyl-1-hydroxymethoxy)cobalt(III) Perchlorate Trihydrate
CID 139055892
Bis(di-2-pyridylmethandiol)copper(II) diperchlorate
CID 139056061
Bis[tris(pyridin-2-yl)methanol-kappa^2^N]palladium(II) dinitrate
CID 139059298
Bis(mu~2~-hydroxydi-2-pyridylmethanolato-kappa^4^N,O:O,N')bis[(pyridine-kappaN)copper(II)] bis(perchlorate)
CID 139071977
Bis(di-2-pyridylmethanediol-kappa^2^N,N')palladium(II) bis(perchlorate)
CID 139073238
Bis(di-2-pyridylmethanediol-kappa^3^N,O,N')nickel(II) dinitrate
CID 139076627

Frequently Asked Questions

What is the IUPAC name of zinc;tris(6-pyridin-2-yl-2-pyridinyl)methanol;diperchlorate?
The IUPAC name of zinc;tris(6-pyridin-2-yl-2-pyridinyl)methanol;diperchlorate (CID 139161443) is zinc;tris(6-pyridin-2-yl-2-pyridinyl)methanol;diperchlorate.
What is the SMILES notation for zinc;tris(6-pyridin-2-yl-2-pyridinyl)methanol;diperchlorate?
The canonical SMILES for zinc;tris(6-pyridin-2-yl-2-pyridinyl)methanol;diperchlorate is OC(c1cccc(-c2ccccn2)n1)(c1cccc(-c2ccccn2)n1)c1cccc(-c2ccccn2)n1.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[Zn+2].
What is the InChIKey of zinc;tris(6-pyridin-2-yl-2-pyridinyl)methanol;diperchlorate?
The InChIKey is KCYMJFFKIGQUOL-UHFFFAOYSA-L. The full InChI is InChI=1S/C31H22N6O.2ClHO4.Zn/c38-31(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;2*2-1(3,4)5;/h1-21,38H;2*(H,2,3,4,5);/q;;;+2/p-2.
What are the key properties of zinc;tris(6-pyridin-2-yl-2-pyridinyl)methanol;diperchlorate?
zinc;tris(6-pyridin-2-yl-2-pyridinyl)methanol;diperchlorate has a molecular weight of 758.85 g/mol, XLogP of -4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;tris(6-pyridin-2-yl-2-pyridinyl)methanol;diperchlorate is sourced from PubChem (CID 139161443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).