tricopper;propan-2-one;tris(pyrazol-1-ide);tris(pyridine);bis(trifluoromethanesulfonate);hydroxide

C29H31Cu3F6N9O8S2 — CID 139128171

IUPACtricopper;propan-2-one;tris(pyrazol-1-ide);tris(pyridine);bis(trifluoromethanesulfonate);hydroxide
SMILESCC(C)=O.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Cu+2].[Cu+2].[Cu+2].[OH-].c1ccncc1.c1ccncc1.c1ccncc1.c1cn[n-]c1.c1cn[n-]c1.c1cn[n-]c1
InChIInChI=1S/3C5H5N.3C3H3N2.C3H6O.2CHF3O3S.3Cu.H2O/c3*1-2-4-6-5-3-1;3*1-2-4-5-3-1;1-3(2)4;2*2-1(3,4)8(5,6)7;;;;/h3*1-5H;3*1-3H;1-2H3;2*(H,5,6,7);;;;1H2/q;;;3*-1;;;;3*+2;/p-3
InChIKeyBUFFYTSLEHENNW-UHFFFAOYSA-K
MW1002.38 g/mol
LogP3.88
Rot. Bonds

About tricopper;propan-2-one;tris(pyrazol-1-ide);tris(pyridine);bis(trifluoromethanesulfonate);hydroxide

tricopper;propan-2-one;tris(pyrazol-1-ide);tris(pyridine);bis(trifluoromethanesulfonate);hydroxide (PubChem CID 139128171) has the molecular formula C29H31Cu3F6N9O8S2 and a molecular weight of 1002.38 g/mol. Its IUPAC name is tricopper;propan-2-one;tris(pyrazol-1-ide);tris(pyridine);bis(trifluoromethanesulfonate);hydroxide.

Molecular Properties

Compound Nametricopper;propan-2-one;tris(pyrazol-1-ide);tris(pyridine);bis(trifluoromethanesulfonate);hydroxide
PubChem CID139128171
Molecular FormulaC29H31Cu3F6N9O8S2
Molecular Weight1002.38 g/mol
Exact Mass999.95
IUPAC Nametricopper;propan-2-one;tris(pyrazol-1-ide);tris(pyridine);bis(trifluoromethanesulfonate);hydroxide
SMILESCC(C)=O.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Cu+2].[Cu+2].[Cu+2].[OH-].c1ccncc1.c1ccncc1.c1ccncc1.c1cn[n-]c1.c1cn[n-]c1.c1cn[n-]c1
InChIInChI=1S/3C5H5N.3C3H3N2.C3H6O.2CHF3O3S.3Cu.H2O/c3*1-2-4-6-5-3-1;3*1-2-4-5-3-1;1-3(2)4;2*2-1(3,4)8(5,6)7;;;;/h3*1-5H;3*1-3H;1-2H3;2*(H,5,6,7);;;;1H2/q;;;3*-1;;;;3*+2;/p-3
InChIKeyBUFFYTSLEHENNW-UHFFFAOYSA-K
XLogP3.88
TPSA281.11 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001002.38
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

Bis(platinum(2+));propan-2-one;bis(pyrazol-1-ide);bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
CID 139141460
Hexacopper;hexakis(pyrazol-1-ide);tetrakis(pyridine);4-pyridin-4-ylpyridine;tetrakis(trifluoromethanesulfonate);dihydroxide
CID 139144709
Dicopper;dioxidanium;methanol;5,13,18,26-tetramethyl-9,22-bis(pyridin-2-ylmethyl)-1,4,9,14,17,22,27,28,29,30-decazapentacyclo[22.2.1.14,7.111,14.117,20]triaconta-5,7(30),11(29),12,18,20(28),24(27),25-octaene;tetrakis(trifluoromethanesulfonate)
CID 168337456
Tricopper;tris(pyrazol-1-ide);tris(pyridine);hydroxide;dinitrate
CID 139140071

Frequently Asked Questions

What is the IUPAC name of tricopper;propan-2-one;tris(pyrazol-1-ide);tris(pyridine);bis(trifluoromethanesulfonate);hydroxide?
The IUPAC name of tricopper;propan-2-one;tris(pyrazol-1-ide);tris(pyridine);bis(trifluoromethanesulfonate);hydroxide (CID 139128171) is tricopper;propan-2-one;tris(pyrazol-1-ide);tris(pyridine);bis(trifluoromethanesulfonate);hydroxide.
What is the SMILES notation for tricopper;propan-2-one;tris(pyrazol-1-ide);tris(pyridine);bis(trifluoromethanesulfonate);hydroxide?
The canonical SMILES for tricopper;propan-2-one;tris(pyrazol-1-ide);tris(pyridine);bis(trifluoromethanesulfonate);hydroxide is CC(C)=O.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Cu+2].[Cu+2].[Cu+2].[OH-].c1ccncc1.c1ccncc1.c1ccncc1.c1cn[n-]c1.c1cn[n-]c1.c1cn[n-]c1.
What is the InChIKey of tricopper;propan-2-one;tris(pyrazol-1-ide);tris(pyridine);bis(trifluoromethanesulfonate);hydroxide?
The InChIKey is BUFFYTSLEHENNW-UHFFFAOYSA-K. The full InChI is InChI=1S/3C5H5N.3C3H3N2.C3H6O.2CHF3O3S.3Cu.H2O/c3*1-2-4-6-5-3-1;3*1-2-4-5-3-1;1-3(2)4;2*2-1(3,4)8(5,6)7;;;;/h3*1-5H;3*1-3H;1-2H3;2*(H,5,6,7);;;;1H2/q;;;3*-1;;;;3*+2;/p-3.
What are the key properties of tricopper;propan-2-one;tris(pyrazol-1-ide);tris(pyridine);bis(trifluoromethanesulfonate);hydroxide?
tricopper;propan-2-one;tris(pyrazol-1-ide);tris(pyridine);bis(trifluoromethanesulfonate);hydroxide has a molecular weight of 1002.38 g/mol, XLogP of 3.88, 0 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tricopper;propan-2-one;tris(pyrazol-1-ide);tris(pyridine);bis(trifluoromethanesulfonate);hydroxide is sourced from PubChem (CID 139128171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).