dicopper;bis(1-[[3-[di(pyrazol-1-yl)methyl]phenyl]-pyrazol-1-ylmethyl]pyrazole);hydroxide;triperchlorate;dihydrate

C40H41Cl3Cu2N16O15 — CID 139140664

IUPACdicopper;bis(1-[[3-[di(pyrazol-1-yl)methyl]phenyl]-pyrazol-1-ylmethyl]pyrazole);hydroxide;triperchlorate;dihydrate
SMILESO.O.[Cu+2].[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[OH-].c1cc(C(n2cccn2)n2cccn2)cc(C(n2cccn2)n2cccn2)c1.c1cc(C(n2cccn2)n2cccn2)cc(C(n2cccn2)n2cccn2)c1
InChIInChI=1S/2C20H18N8.3ClHO4.2Cu.3H2O/c2*1-6-17(19(25-12-2-8-21-25)26-13-3-9-22-26)16-18(7-1)20(27-14-4-10-23-27)28-15-5-11-24-28;3*2-1(3,4)5;;;;;/h2*1-16,19-20H;3*(H,2,3,4,5);;;3*1H2/q;;;;;2*+2;;;/p-4
InChIKeyCMHDYUJLVHYPRK-UHFFFAOYSA-J
MW1219.32 g/mol
LogP-10.77
Rot. Bonds12

About dicopper;bis(1-[[3-[di(pyrazol-1-yl)methyl]phenyl]-pyrazol-1-ylmethyl]pyrazole);hydroxide;triperchlorate;dihydrate

dicopper;bis(1-[[3-[di(pyrazol-1-yl)methyl]phenyl]-pyrazol-1-ylmethyl]pyrazole);hydroxide;triperchlorate;dihydrate (PubChem CID 139140664) has the molecular formula C40H41Cl3Cu2N16O15 and a molecular weight of 1219.32 g/mol. Its IUPAC name is dicopper;bis(1-[[3-[di(pyrazol-1-yl)methyl]phenyl]-pyrazol-1-ylmethyl]pyrazole);hydroxide;triperchlorate;dihydrate.

Molecular Properties

Compound Namedicopper;bis(1-[[3-[di(pyrazol-1-yl)methyl]phenyl]-pyrazol-1-ylmethyl]pyrazole);hydroxide;triperchlorate;dihydrate
PubChem CID139140664
Molecular FormulaC40H41Cl3Cu2N16O15
Molecular Weight1219.32 g/mol
Exact Mass1216.06
IUPAC Namedicopper;bis(1-[[3-[di(pyrazol-1-yl)methyl]phenyl]-pyrazol-1-ylmethyl]pyrazole);hydroxide;triperchlorate;dihydrate
SMILESO.O.[Cu+2].[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[OH-].c1cc(C(n2cccn2)n2cccn2)cc(C(n2cccn2)n2cccn2)c1.c1cc(C(n2cccn2)n2cccn2)cc(C(n2cccn2)n2cccn2)c1
InChIInChI=1S/2C20H18N8.3ClHO4.2Cu.3H2O/c2*1-6-17(19(25-12-2-8-21-25)26-13-3-9-22-26)16-18(7-1)20(27-14-4-10-23-27)28-15-5-11-24-28;3*2-1(3,4)5;;;;;/h2*1-16,19-20H;3*(H,2,3,4,5);;;3*1H2/q;;;;;2*+2;;;/p-4
InChIKeyCMHDYUJLVHYPRK-UHFFFAOYSA-J
XLogP-10.77
TPSA512.28 Ų
H-Bond Donors
H-Bond Acceptors29
Rotatable Bonds12
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001219.32
LogP ≤ 5-10.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1029

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Related Compounds

Bis[bis(3-phenylpyrazol-1-yl)(pyrazol-1-yl)methane]copper(II) bis(perchlorate) acetonitrile solvate
CID 139059349
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
Dioxidanium;tetrakis(cadmium(2+));bis(1-[[3-[di(pyrazol-1-yl)methyl]phenyl]-pyrazol-1-ylmethyl]pyrazole);tetrakis(propan-2-one);tetrahydroxide;tetraperchlorate
CID 168338079
Copper(1+);bis(1-[diphenyl(pyrazol-1-yl)methyl]pyrazole)
CID 5247499
1-[[3,5-Bis[di(pyrazol-1-yl)methyl]phenyl]-pyrazol-1-ylmethyl]pyrazole;carbon monoxide;pentakis(propan-2-one);rhenium;tribromide
CID 139105106
Bis(acetonitrile);bis(1-[[3-[di(pyrazol-1-yl)methyl]phenyl]-pyrazol-1-ylmethyl]pyrazole);bis(nickel(2+));difluoride;ditetrafluoroborate
CID 139127279

Frequently Asked Questions

What is the IUPAC name of dicopper;bis(1-[[3-[di(pyrazol-1-yl)methyl]phenyl]-pyrazol-1-ylmethyl]pyrazole);hydroxide;triperchlorate;dihydrate?
The IUPAC name of dicopper;bis(1-[[3-[di(pyrazol-1-yl)methyl]phenyl]-pyrazol-1-ylmethyl]pyrazole);hydroxide;triperchlorate;dihydrate (CID 139140664) is dicopper;bis(1-[[3-[di(pyrazol-1-yl)methyl]phenyl]-pyrazol-1-ylmethyl]pyrazole);hydroxide;triperchlorate;dihydrate.
What is the SMILES notation for dicopper;bis(1-[[3-[di(pyrazol-1-yl)methyl]phenyl]-pyrazol-1-ylmethyl]pyrazole);hydroxide;triperchlorate;dihydrate?
The canonical SMILES for dicopper;bis(1-[[3-[di(pyrazol-1-yl)methyl]phenyl]-pyrazol-1-ylmethyl]pyrazole);hydroxide;triperchlorate;dihydrate is O.O.[Cu+2].[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[OH-].c1cc(C(n2cccn2)n2cccn2)cc(C(n2cccn2)n2cccn2)c1.c1cc(C(n2cccn2)n2cccn2)cc(C(n2cccn2)n2cccn2)c1.
What is the InChIKey of dicopper;bis(1-[[3-[di(pyrazol-1-yl)methyl]phenyl]-pyrazol-1-ylmethyl]pyrazole);hydroxide;triperchlorate;dihydrate?
The InChIKey is CMHDYUJLVHYPRK-UHFFFAOYSA-J. The full InChI is InChI=1S/2C20H18N8.3ClHO4.2Cu.3H2O/c2*1-6-17(19(25-12-2-8-21-25)26-13-3-9-22-26)16-18(7-1)20(27-14-4-10-23-27)28-15-5-11-24-28;3*2-1(3,4)5;;;;;/h2*1-16,19-20H;3*(H,2,3,4,5);;;3*1H2/q;;;;;2*+2;;;/p-4.
What are the key properties of dicopper;bis(1-[[3-[di(pyrazol-1-yl)methyl]phenyl]-pyrazol-1-ylmethyl]pyrazole);hydroxide;triperchlorate;dihydrate?
dicopper;bis(1-[[3-[di(pyrazol-1-yl)methyl]phenyl]-pyrazol-1-ylmethyl]pyrazole);hydroxide;triperchlorate;dihydrate has a molecular weight of 1219.32 g/mol, XLogP of -10.77, 12 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;bis(1-[[3-[di(pyrazol-1-yl)methyl]phenyl]-pyrazol-1-ylmethyl]pyrazole);hydroxide;triperchlorate;dihydrate is sourced from PubChem (CID 139140664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).