dicopper;acetonitrile;2,6-bis[5-(trifluoromethyl)pyrazol-1-id-3-yl]pyridine;bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)

C33H18Cu2F12N12 — CID 139160035

IUPACdicopper;acetonitrile;2,6-bis[5-(trifluoromethyl)pyrazol-1-id-3-yl]pyridine;bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
SMILESCC#N.FC(F)(F)c1cc(-c2cccc(-c3cc(C(F)(F)F)[n-]n3)n2)n[n-]1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Cu+2].[Cu+2]
InChIInChI=1S/C13H5F6N5.2C9H5F3N3.C2H3N.2Cu/c14-12(15,16)10-4-8(21-23-10)6-2-1-3-7(20-6)9-5-11(24-22-9)13(17,18)19;2*10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;1-2-3;;/h1-5H;2*1-5H;1H3;;/q-2;2*-1;;2*+2
InChIKeyDMOUZCPEJSVGIL-UHFFFAOYSA-N
MW937.66 g/mol
LogP7.92
Rot. Bonds4

About dicopper;acetonitrile;2,6-bis[5-(trifluoromethyl)pyrazol-1-id-3-yl]pyridine;bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)

dicopper;acetonitrile;2,6-bis[5-(trifluoromethyl)pyrazol-1-id-3-yl]pyridine;bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine) (PubChem CID 139160035) has the molecular formula C33H18Cu2F12N12 and a molecular weight of 937.66 g/mol. Its IUPAC name is dicopper;acetonitrile;2,6-bis[5-(trifluoromethyl)pyrazol-1-id-3-yl]pyridine;bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine).

Molecular Properties

Compound Namedicopper;acetonitrile;2,6-bis[5-(trifluoromethyl)pyrazol-1-id-3-yl]pyridine;bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
PubChem CID139160035
Molecular FormulaC33H18Cu2F12N12
Molecular Weight937.66 g/mol
Exact Mass936.02
IUPAC Namedicopper;acetonitrile;2,6-bis[5-(trifluoromethyl)pyrazol-1-id-3-yl]pyridine;bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
SMILESCC#N.FC(F)(F)c1cc(-c2cccc(-c3cc(C(F)(F)F)[n-]n3)n2)n[n-]1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Cu+2].[Cu+2]
InChIInChI=1S/C13H5F6N5.2C9H5F3N3.C2H3N.2Cu/c14-12(15,16)10-4-8(21-23-10)6-2-1-3-7(20-6)9-5-11(24-22-9)13(17,18)19;2*10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;1-2-3;;/h1-5H;2*1-5H;1H3;;/q-2;2*-1;;2*+2
InChIKeyDMOUZCPEJSVGIL-UHFFFAOYSA-N
XLogP7.92
TPSA170.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500937.66
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of dicopper;acetonitrile;2,6-bis[5-(trifluoromethyl)pyrazol-1-id-3-yl]pyridine;bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)?
The IUPAC name of dicopper;acetonitrile;2,6-bis[5-(trifluoromethyl)pyrazol-1-id-3-yl]pyridine;bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine) (CID 139160035) is dicopper;acetonitrile;2,6-bis[5-(trifluoromethyl)pyrazol-1-id-3-yl]pyridine;bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine).
What is the SMILES notation for dicopper;acetonitrile;2,6-bis[5-(trifluoromethyl)pyrazol-1-id-3-yl]pyridine;bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)?
The canonical SMILES for dicopper;acetonitrile;2,6-bis[5-(trifluoromethyl)pyrazol-1-id-3-yl]pyridine;bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine) is CC#N.FC(F)(F)c1cc(-c2cccc(-c3cc(C(F)(F)F)[n-]n3)n2)n[n-]1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Cu+2].[Cu+2].
What is the InChIKey of dicopper;acetonitrile;2,6-bis[5-(trifluoromethyl)pyrazol-1-id-3-yl]pyridine;bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)?
The InChIKey is DMOUZCPEJSVGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5F6N5.2C9H5F3N3.C2H3N.2Cu/c14-12(15,16)10-4-8(21-23-10)6-2-1-3-7(20-6)9-5-11(24-22-9)13(17,18)19;2*10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;1-2-3;;/h1-5H;2*1-5H;1H3;;/q-2;2*-1;;2*+2.
What are the key properties of dicopper;acetonitrile;2,6-bis[5-(trifluoromethyl)pyrazol-1-id-3-yl]pyridine;bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)?
dicopper;acetonitrile;2,6-bis[5-(trifluoromethyl)pyrazol-1-id-3-yl]pyridine;bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine) has a molecular weight of 937.66 g/mol, XLogP of 7.92, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;acetonitrile;2,6-bis[5-(trifluoromethyl)pyrazol-1-id-3-yl]pyridine;bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine) is sourced from PubChem (CID 139160035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).