tricopper;bis(acetonitrile);bis(2,6-bis[1-[[4-[(3-pyridin-2-ylpyrazol-1-yl)methyl]phenyl]methyl]pyrazol-3-yl]pyridine);diacetate;tetrahexafluorophosphate

C94H82Cu3F24N24O4P4 — CID 139175003

IUPACtricopper;bis(acetonitrile);bis(2,6-bis[1-[[4-[(3-pyridin-2-ylpyrazol-1-yl)methyl]phenyl]methyl]pyrazol-3-yl]pyridine);diacetate;tetrahexafluorophosphate
SMILESCC#N.CC#N.CC(=O)[O-].CC(=O)[O-].F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Cu+2].[Cu+2].[Cu+2].c1ccc(-c2ccn(Cc3ccc(Cn4ccc(-c5cccc(-c6ccn(Cc7ccc(Cn8ccc(-c9ccccn9)n8)cc7)n6)n5)n4)cc3)n2)nc1.c1ccc(-c2ccn(Cc3ccc(Cn4ccc(-c5cccc(-c6ccn(Cc7ccc(Cn8ccc(-c9ccccn9)n8)cc7)n6)n5)n4)cc3)n2)nc1
InChIInChI=1S/2C43H35N11.2C2H3N.2C2H4O2.3Cu.4F6P/c2*1-3-22-44-36(6-1)40-18-24-51(47-40)28-32-10-14-34(15-11-32)30-53-26-20-42(49-53)38-8-5-9-39(46-38)43-21-27-54(50-43)31-35-16-12-33(13-17-35)29-52-25-19-41(48-52)37-7-2-4-23-45-37;2*1-2-3;2*1-2(3)4;;;;4*1-7(2,3,4,5)6/h2*1-27H,28-31H2;2*1H3;2*1H3,(H,3,4);;;;;;;/q;;;;;;3*+2;4*-1/p-2
InChIKeyIFZZUFSYVKKEFK-UHFFFAOYSA-L
MW2382.34 g/mol
LogP27.13
Rot. Bonds24

About tricopper;bis(acetonitrile);bis(2,6-bis[1-[[4-[(3-pyridin-2-ylpyrazol-1-yl)methyl]phenyl]methyl]pyrazol-3-yl]pyridine);diacetate;tetrahexafluorophosphate

tricopper;bis(acetonitrile);bis(2,6-bis[1-[[4-[(3-pyridin-2-ylpyrazol-1-yl)methyl]phenyl]methyl]pyrazol-3-yl]pyridine);diacetate;tetrahexafluorophosphate (PubChem CID 139175003) has the molecular formula C94H82Cu3F24N24O4P4 and a molecular weight of 2382.34 g/mol. Its IUPAC name is tricopper;bis(acetonitrile);bis(2,6-bis[1-[[4-[(3-pyridin-2-ylpyrazol-1-yl)methyl]phenyl]methyl]pyrazol-3-yl]pyridine);diacetate;tetrahexafluorophosphate.

Molecular Properties

Compound Nametricopper;bis(acetonitrile);bis(2,6-bis[1-[[4-[(3-pyridin-2-ylpyrazol-1-yl)methyl]phenyl]methyl]pyrazol-3-yl]pyridine);diacetate;tetrahexafluorophosphate
PubChem CID139175003
Molecular FormulaC94H82Cu3F24N24O4P4
Molecular Weight2382.34 g/mol
Exact Mass2379.34
IUPAC Nametricopper;bis(acetonitrile);bis(2,6-bis[1-[[4-[(3-pyridin-2-ylpyrazol-1-yl)methyl]phenyl]methyl]pyrazol-3-yl]pyridine);diacetate;tetrahexafluorophosphate
SMILESCC#N.CC#N.CC(=O)[O-].CC(=O)[O-].F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Cu+2].[Cu+2].[Cu+2].c1ccc(-c2ccn(Cc3ccc(Cn4ccc(-c5cccc(-c6ccn(Cc7ccc(Cn8ccc(-c9ccccn9)n8)cc7)n6)n5)n4)cc3)n2)nc1.c1ccc(-c2ccn(Cc3ccc(Cn4ccc(-c5cccc(-c6ccn(Cc7ccc(Cn8ccc(-c9ccccn9)n8)cc7)n6)n5)n4)cc3)n2)nc1
InChIInChI=1S/2C43H35N11.2C2H3N.2C2H4O2.3Cu.4F6P/c2*1-3-22-44-36(6-1)40-18-24-51(47-40)28-32-10-14-34(15-11-32)30-53-26-20-42(49-53)38-8-5-9-39(46-38)43-21-27-54(50-43)31-35-16-12-33(13-17-35)29-52-25-19-41(48-52)37-7-2-4-23-45-37;2*1-2-3;2*1-2(3)4;;;;4*1-7(2,3,4,5)6/h2*1-27H,28-31H2;2*1H3;2*1H3,(H,3,4);;;;;;;/q;;;;;;3*+2;4*-1/p-2
InChIKeyIFZZUFSYVKKEFK-UHFFFAOYSA-L
XLogP27.13
TPSA347.74 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds24
Heavy Atoms153
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002382.34
LogP ≤ 527.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze tricopper;bis(acetonitrile);bis(2,6-bis[1-[[4-[(3-pyridin-2-ylpyrazol-1-yl)methyl]phenyl]methyl]pyrazol-3-yl]pyridine);diacetate;tetrahexafluorophosphate with MolForge

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Related Compounds

copper;2,6-dipyridin-2-ylpyridine;diacetate;hydrate
CID 139207056
2-(1-benzylpyrazol-3-yl)pyridine
CID 71374413
bis(acetonitrile);bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate
CID 11320289
bis(acetonitrile);bis(2,6-dipyridin-2-ylpyridine);bis(2-phenyl-4,6-dipyridin-2-yl-1,3,5-triazine);bis(ruthenium(2+));tetrahexafluorophosphate
CID 139184896
2-[1-[[3-[(3-pyridin-2-ylpyrazol-1-yl)methyl]naphthalen-2-yl]methyl]pyrazol-3-yl]pyridine
CID 12029413
bis(acetonitrile);pyridine;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate
CID 139133343
2,6-dipyridin-2-ylpyridine;2-pyridin-2-ylpyridine;ruthenium(3+);chloride;dihexafluorophosphate
CID 138455536
acetonitrile;bis(2,6-dipyridin-2-ylpyridine);ethoxyethane;propan-2-one;pyridine;2-(3-pyridin-2-ylpyrazol-1-id-5-yl)pyridine;bis(ruthenium(2+));trihexafluorophosphate
CID 139136940
dicopper;tetrakis(2-iodoacetate);bis(2-pyridin-2-ylpyridine);dihydrate
CID 139070149
ethyl 2-(3-pyridin-2-ylpyrazol-1-yl)acetate
CID 11729213
octakis(acetonitrile);2-pyridin-2-yl-6-[2-(6-pyridin-2-yl-2-pyridinyl)ethynyl]pyridine;bis(ruthenium(2+));tetratetrafluoroborate;tetrahydrate
CID 139136377
tris(acetonitrile);ethyl 2-phenyl-6-pyridin-2-ylpyridine-4-carboxylate;osmium;hexafluorophosphate
CID 71714755

Frequently Asked Questions

What is the IUPAC name of tricopper;bis(acetonitrile);bis(2,6-bis[1-[[4-[(3-pyridin-2-ylpyrazol-1-yl)methyl]phenyl]methyl]pyrazol-3-yl]pyridine);diacetate;tetrahexafluorophosphate?
The IUPAC name of tricopper;bis(acetonitrile);bis(2,6-bis[1-[[4-[(3-pyridin-2-ylpyrazol-1-yl)methyl]phenyl]methyl]pyrazol-3-yl]pyridine);diacetate;tetrahexafluorophosphate (CID 139175003) is tricopper;bis(acetonitrile);bis(2,6-bis[1-[[4-[(3-pyridin-2-ylpyrazol-1-yl)methyl]phenyl]methyl]pyrazol-3-yl]pyridine);diacetate;tetrahexafluorophosphate.
What is the SMILES notation for tricopper;bis(acetonitrile);bis(2,6-bis[1-[[4-[(3-pyridin-2-ylpyrazol-1-yl)methyl]phenyl]methyl]pyrazol-3-yl]pyridine);diacetate;tetrahexafluorophosphate?
The canonical SMILES for tricopper;bis(acetonitrile);bis(2,6-bis[1-[[4-[(3-pyridin-2-ylpyrazol-1-yl)methyl]phenyl]methyl]pyrazol-3-yl]pyridine);diacetate;tetrahexafluorophosphate is CC#N.CC#N.CC(=O)[O-].CC(=O)[O-].F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Cu+2].[Cu+2].[Cu+2].c1ccc(-c2ccn(Cc3ccc(Cn4ccc(-c5cccc(-c6ccn(Cc7ccc(Cn8ccc(-c9ccccn9)n8)cc7)n6)n5)n4)cc3)n2)nc1.c1ccc(-c2ccn(Cc3ccc(Cn4ccc(-c5cccc(-c6ccn(Cc7ccc(Cn8ccc(-c9ccccn9)n8)cc7)n6)n5)n4)cc3)n2)nc1.
What is the InChIKey of tricopper;bis(acetonitrile);bis(2,6-bis[1-[[4-[(3-pyridin-2-ylpyrazol-1-yl)methyl]phenyl]methyl]pyrazol-3-yl]pyridine);diacetate;tetrahexafluorophosphate?
The InChIKey is IFZZUFSYVKKEFK-UHFFFAOYSA-L. The full InChI is InChI=1S/2C43H35N11.2C2H3N.2C2H4O2.3Cu.4F6P/c2*1-3-22-44-36(6-1)40-18-24-51(47-40)28-32-10-14-34(15-11-32)30-53-26-20-42(49-53)38-8-5-9-39(46-38)43-21-27-54(50-43)31-35-16-12-33(13-17-35)29-52-25-19-41(48-52)37-7-2-4-23-45-37;2*1-2-3;2*1-2(3)4;;;;4*1-7(2,3,4,5)6/h2*1-27H,28-31H2;2*1H3;2*1H3,(H,3,4);;;;;;;/q;;;;;;3*+2;4*-1/p-2.
What are the key properties of tricopper;bis(acetonitrile);bis(2,6-bis[1-[[4-[(3-pyridin-2-ylpyrazol-1-yl)methyl]phenyl]methyl]pyrazol-3-yl]pyridine);diacetate;tetrahexafluorophosphate?
tricopper;bis(acetonitrile);bis(2,6-bis[1-[[4-[(3-pyridin-2-ylpyrazol-1-yl)methyl]phenyl]methyl]pyrazol-3-yl]pyridine);diacetate;tetrahexafluorophosphate has a molecular weight of 2382.34 g/mol, XLogP of 27.13, 24 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for tricopper;bis(acetonitrile);bis(2,6-bis[1-[[4-[(3-pyridin-2-ylpyrazol-1-yl)methyl]phenyl]methyl]pyrazol-3-yl]pyridine);diacetate;tetrahexafluorophosphate is sourced from PubChem (CID 139175003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).