copper;bis(acetonitrile);bis(3-phenyl-1-[(3-phenylpyrazol-1-yl)-pyrazol-1-ylmethyl]pyrazole);diperchlorate

C48H42Cl2CuN14O8 — CID 139059349

IUPACcopper;bis(acetonitrile);bis(3-phenyl-1-[(3-phenylpyrazol-1-yl)-pyrazol-1-ylmethyl]pyrazole);diperchlorate
SMILESCC#N.CC#N.[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2ccn(C(n3cccn3)n3ccc(-c4ccccc4)n3)n2)cc1.c1ccc(-c2ccn(C(n3cccn3)n3ccc(-c4ccccc4)n3)n2)cc1
InChIInChI=1S/2C22H18N6.2C2H3N.2ClHO4.Cu/c2*1-3-8-18(9-4-1)20-12-16-27(24-20)22(26-15-7-14-23-26)28-17-13-21(25-28)19-10-5-2-6-11-19;2*1-2-3;2*2-1(3,4)5;/h2*1-17,22H;2*1H3;2*(H,2,3,4,5);/q;;;;;;+2/p-2
InChIKeyJNSXBETZCAFEMC-UHFFFAOYSA-L
MW1077.41 g/mol
LogP-0.13
Rot. Bonds10

About copper;bis(acetonitrile);bis(3-phenyl-1-[(3-phenylpyrazol-1-yl)-pyrazol-1-ylmethyl]pyrazole);diperchlorate

copper;bis(acetonitrile);bis(3-phenyl-1-[(3-phenylpyrazol-1-yl)-pyrazol-1-ylmethyl]pyrazole);diperchlorate (PubChem CID 139059349) has the molecular formula C48H42Cl2CuN14O8 and a molecular weight of 1077.41 g/mol. Its IUPAC name is copper;bis(acetonitrile);bis(3-phenyl-1-[(3-phenylpyrazol-1-yl)-pyrazol-1-ylmethyl]pyrazole);diperchlorate.

Molecular Properties

Compound Namecopper;bis(acetonitrile);bis(3-phenyl-1-[(3-phenylpyrazol-1-yl)-pyrazol-1-ylmethyl]pyrazole);diperchlorate
PubChem CID139059349
Molecular FormulaC48H42Cl2CuN14O8
Molecular Weight1077.41 g/mol
Exact Mass1075.20
IUPAC Namecopper;bis(acetonitrile);bis(3-phenyl-1-[(3-phenylpyrazol-1-yl)-pyrazol-1-ylmethyl]pyrazole);diperchlorate
SMILESCC#N.CC#N.[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2ccn(C(n3cccn3)n3ccc(-c4ccccc4)n3)n2)cc1.c1ccc(-c2ccn(C(n3cccn3)n3ccc(-c4ccccc4)n3)n2)cc1
InChIInChI=1S/2C22H18N6.2C2H3N.2ClHO4.Cu/c2*1-3-8-18(9-4-1)20-12-16-27(24-20)22(26-15-7-14-23-26)28-17-13-21(25-28)19-10-5-2-6-11-19;2*1-2-3;2*2-1(3,4)5;/h2*1-17,22H;2*1H3;2*(H,2,3,4,5);/q;;;;;;+2/p-2
InChIKeyJNSXBETZCAFEMC-UHFFFAOYSA-L
XLogP-0.13
TPSA338.98 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds10
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001077.41
LogP ≤ 5-0.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

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Related Compounds

bis(tris(5-methylpyrazolylmethane))iron(II) triphenylcyanoborate, acetonitrile solvate
CID 139136867
Tris(acetonitrile);1-[bis(3-phenylpyrazol-1-yl)methyl]-3-phenylpyrazole;manganese(2+);ditetrafluoroborate
CID 139138074
Tetrakis(acetonitrile);1-[bis(3-phenylpyrazol-1-yl)methyl]-3-phenylpyrazole;nickel(2+);ditetrafluoroborate
CID 139138075
Dicopper;bis(1-[[3-[di(pyrazol-1-yl)methyl]phenyl]-pyrazol-1-ylmethyl]pyrazole);hydroxide;triperchlorate;dihydrate
CID 139140664
Bis(1-[[3-[bis(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole);bis(cobalt(2+));chloride;triperchlorate
CID 139144241
Disilver;bis(4-[bis(3,5-dimethylpyrazol-1-yl)methyl]pyridine);diperchlorate
CID 139147455
Hexakis(acetonitrile);bis(2,6-bis[1-[[4-[(3-pyridin-2-ylpyrazol-1-yl)methyl]phenyl]methyl]pyrazol-3-yl]pyridine);tris(mercury(2+));hexaperchlorate
CID 139152820
Bis(acetonitrile);bis(1-benzyl-3-[di(pyrazol-1-yl)methyl]pyrazole);iron(2+);ditetrafluoroborate
CID 139169033
Bis(2-(indazol-2-ylmethyl)indazole);palladium(2+);dichloride
CID 139177294
Silver;bis(1-(indazol-1-ylmethyl)indazole);perchlorate
CID 139196873
Copper;propan-2-one;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane;tris(3-phenylpyrazol-1-yl)methanesulfonate
CID 168336946
iridium;2-phenylpyridine;5H-pyrido[3,4-a]indolizin-6-ium;1-[tri(pyrazol-1-yl)methyl]pyrazole
CID 160715587

Frequently Asked Questions

What is the IUPAC name of copper;bis(acetonitrile);bis(3-phenyl-1-[(3-phenylpyrazol-1-yl)-pyrazol-1-ylmethyl]pyrazole);diperchlorate?
The IUPAC name of copper;bis(acetonitrile);bis(3-phenyl-1-[(3-phenylpyrazol-1-yl)-pyrazol-1-ylmethyl]pyrazole);diperchlorate (CID 139059349) is copper;bis(acetonitrile);bis(3-phenyl-1-[(3-phenylpyrazol-1-yl)-pyrazol-1-ylmethyl]pyrazole);diperchlorate.
What is the SMILES notation for copper;bis(acetonitrile);bis(3-phenyl-1-[(3-phenylpyrazol-1-yl)-pyrazol-1-ylmethyl]pyrazole);diperchlorate?
The canonical SMILES for copper;bis(acetonitrile);bis(3-phenyl-1-[(3-phenylpyrazol-1-yl)-pyrazol-1-ylmethyl]pyrazole);diperchlorate is CC#N.CC#N.[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2ccn(C(n3cccn3)n3ccc(-c4ccccc4)n3)n2)cc1.c1ccc(-c2ccn(C(n3cccn3)n3ccc(-c4ccccc4)n3)n2)cc1.
What is the InChIKey of copper;bis(acetonitrile);bis(3-phenyl-1-[(3-phenylpyrazol-1-yl)-pyrazol-1-ylmethyl]pyrazole);diperchlorate?
The InChIKey is JNSXBETZCAFEMC-UHFFFAOYSA-L. The full InChI is InChI=1S/2C22H18N6.2C2H3N.2ClHO4.Cu/c2*1-3-8-18(9-4-1)20-12-16-27(24-20)22(26-15-7-14-23-26)28-17-13-21(25-28)19-10-5-2-6-11-19;2*1-2-3;2*2-1(3,4)5;/h2*1-17,22H;2*1H3;2*(H,2,3,4,5);/q;;;;;;+2/p-2.
What are the key properties of copper;bis(acetonitrile);bis(3-phenyl-1-[(3-phenylpyrazol-1-yl)-pyrazol-1-ylmethyl]pyrazole);diperchlorate?
copper;bis(acetonitrile);bis(3-phenyl-1-[(3-phenylpyrazol-1-yl)-pyrazol-1-ylmethyl]pyrazole);diperchlorate has a molecular weight of 1077.41 g/mol, XLogP of -0.13, 10 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for copper;bis(acetonitrile);bis(3-phenyl-1-[(3-phenylpyrazol-1-yl)-pyrazol-1-ylmethyl]pyrazole);diperchlorate is sourced from PubChem (CID 139059349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).