copper;bis(2,6-bis[(4-pyridin-2-yltriazol-1-yl)methyl]pyridine);diperchlorate;dihydrate

C42H38Cl2CuN18O10 — CID 139137074

IUPACcopper;bis(2,6-bis[(4-pyridin-2-yltriazol-1-yl)methyl]pyridine);diperchlorate;dihydrate
SMILESO.O.[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2cn(Cc3cccc(Cn4cc(-c5ccccn5)nn4)n3)nn2)nc1.c1ccc(-c2cn(Cc3cccc(Cn4cc(-c5ccccn5)nn4)n3)nn2)nc1
InChIInChI=1S/2C21H17N9.2ClHO4.Cu.2H2O/c2*1-3-10-22-18(8-1)20-14-29(27-25-20)12-16-6-5-7-17(24-16)13-30-15-21(26-28-30)19-9-2-4-11-23-19;2*2-1(3,4)5;;;/h2*1-11,14-15H,12-13H2;2*(H,2,3,4,5);;2*1H2/q;;;;+2;;/p-2
InChIKeyXRWWUAGBKYLDDR-UHFFFAOYSA-L
MW1089.33 g/mol
LogP-6.19
Rot. Bonds12

About copper;bis(2,6-bis[(4-pyridin-2-yltriazol-1-yl)methyl]pyridine);diperchlorate;dihydrate

copper;bis(2,6-bis[(4-pyridin-2-yltriazol-1-yl)methyl]pyridine);diperchlorate;dihydrate (PubChem CID 139137074) has the molecular formula C42H38Cl2CuN18O10 and a molecular weight of 1089.33 g/mol. Its IUPAC name is copper;bis(2,6-bis[(4-pyridin-2-yltriazol-1-yl)methyl]pyridine);diperchlorate;dihydrate.

Molecular Properties

Compound Namecopper;bis(2,6-bis[(4-pyridin-2-yltriazol-1-yl)methyl]pyridine);diperchlorate;dihydrate
PubChem CID139137074
Molecular FormulaC42H38Cl2CuN18O10
Molecular Weight1089.33 g/mol
Exact Mass1087.17
IUPAC Namecopper;bis(2,6-bis[(4-pyridin-2-yltriazol-1-yl)methyl]pyridine);diperchlorate;dihydrate
SMILESO.O.[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2cn(Cc3cccc(Cn4cc(-c5ccccn5)nn4)n3)nn2)nc1.c1ccc(-c2cn(Cc3cccc(Cn4cc(-c5ccccn5)nn4)n3)nn2)nc1
InChIInChI=1S/2C21H17N9.2ClHO4.Cu.2H2O/c2*1-3-10-22-18(8-1)20-14-29(27-25-20)12-16-6-5-7-17(24-16)13-30-15-21(26-28-30)19-9-2-4-11-23-19;2*2-1(3,4)5;;;/h2*1-11,14-15H,12-13H2;2*(H,2,3,4,5);;2*1H2/q;;;;+2;;/p-2
InChIKeyXRWWUAGBKYLDDR-UHFFFAOYSA-L
XLogP-6.19
TPSA447.66 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds12
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001089.33
LogP ≤ 5-6.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

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Related Compounds

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CID 157144331
Tetrakis(3,5-dimethylpyrazol-1-ide);tetrakis(platinum(2+));tetrakis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
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Bis(3,5-dimethylpyrazol-1-ide);methane;bis(2-(5-methylpyrazol-2-id-3-yl)pyridine);tetrakis(platinum(2+));bis(pyrazol-1-ide);bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
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Bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);ethane;tris(iridium(3+));bis(2-(5-methylpyrazol-2-id-3-yl)pyridine);pentakis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
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Tetrakis(platinum(2+));tetrakis(pyrazol-1-ide);tetrakis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
CID 160456288
Dichloroplatinum;bis(3,5-dimethylpyrazol-1-ide);tetrakis(2-(5-methylpyrazol-2-id-3-yl)pyridine);tetrakis(platinum(2+));bis(pyrazol-1-ide);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 160748749

Frequently Asked Questions

What is the IUPAC name of copper;bis(2,6-bis[(4-pyridin-2-yltriazol-1-yl)methyl]pyridine);diperchlorate;dihydrate?
The IUPAC name of copper;bis(2,6-bis[(4-pyridin-2-yltriazol-1-yl)methyl]pyridine);diperchlorate;dihydrate (CID 139137074) is copper;bis(2,6-bis[(4-pyridin-2-yltriazol-1-yl)methyl]pyridine);diperchlorate;dihydrate.
What is the SMILES notation for copper;bis(2,6-bis[(4-pyridin-2-yltriazol-1-yl)methyl]pyridine);diperchlorate;dihydrate?
The canonical SMILES for copper;bis(2,6-bis[(4-pyridin-2-yltriazol-1-yl)methyl]pyridine);diperchlorate;dihydrate is O.O.[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2cn(Cc3cccc(Cn4cc(-c5ccccn5)nn4)n3)nn2)nc1.c1ccc(-c2cn(Cc3cccc(Cn4cc(-c5ccccn5)nn4)n3)nn2)nc1.
What is the InChIKey of copper;bis(2,6-bis[(4-pyridin-2-yltriazol-1-yl)methyl]pyridine);diperchlorate;dihydrate?
The InChIKey is XRWWUAGBKYLDDR-UHFFFAOYSA-L. The full InChI is InChI=1S/2C21H17N9.2ClHO4.Cu.2H2O/c2*1-3-10-22-18(8-1)20-14-29(27-25-20)12-16-6-5-7-17(24-16)13-30-15-21(26-28-30)19-9-2-4-11-23-19;2*2-1(3,4)5;;;/h2*1-11,14-15H,12-13H2;2*(H,2,3,4,5);;2*1H2/q;;;;+2;;/p-2.
What are the key properties of copper;bis(2,6-bis[(4-pyridin-2-yltriazol-1-yl)methyl]pyridine);diperchlorate;dihydrate?
copper;bis(2,6-bis[(4-pyridin-2-yltriazol-1-yl)methyl]pyridine);diperchlorate;dihydrate has a molecular weight of 1089.33 g/mol, XLogP of -6.19, 12 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for copper;bis(2,6-bis[(4-pyridin-2-yltriazol-1-yl)methyl]pyridine);diperchlorate;dihydrate is sourced from PubChem (CID 139137074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).