acetonitrile;copper(1+);tris[4,5,6,7-tetrafluoro-3-(trifluoromethyl)indazol-1-yl]boranuide

C26H4BCuF21N7 — CID 139103355

IUPACacetonitrile;copper(1+);tris[4,5,6,7-tetrafluoro-3-(trifluoromethyl)indazol-1-yl]boranuide
SMILESCC#N.Fc1c(F)c(F)c2c(c(C(F)(F)F)nn2[BH-](n2nc(C(F)(F)F)c3c(F)c(F)c(F)c(F)c32)n2nc(C(F)(F)F)c3c(F)c(F)c(F)c(F)c32)c1F.[Cu+]
InChIInChI=1S/C24HBF21N6.C2H3N.Cu/c26-4-1-16(13(35)10(32)7(4)29)50(47-19(1)22(38,39)40)25(51-17-2(20(48-51)23(41,42)43)5(27)8(30)11(33)14(17)36)52-18-3(21(49-52)24(44,45)46)6(28)9(31)12(34)15(18)37;1-2-3;/h25H;1H3;/q-1;;+1
InChIKeyOKIQJWHIZKSGSP-UHFFFAOYSA-N
MW887.68 g/mol
LogP8.65
Rot. Bonds3

About acetonitrile;copper(1+);tris[4,5,6,7-tetrafluoro-3-(trifluoromethyl)indazol-1-yl]boranuide

acetonitrile;copper(1+);tris[4,5,6,7-tetrafluoro-3-(trifluoromethyl)indazol-1-yl]boranuide (PubChem CID 139103355) has the molecular formula C26H4BCuF21N7 and a molecular weight of 887.68 g/mol. Its IUPAC name is acetonitrile;copper(1+);tris[4,5,6,7-tetrafluoro-3-(trifluoromethyl)indazol-1-yl]boranuide.

Molecular Properties

Compound Nameacetonitrile;copper(1+);tris[4,5,6,7-tetrafluoro-3-(trifluoromethyl)indazol-1-yl]boranuide
PubChem CID139103355
Molecular FormulaC26H4BCuF21N7
Molecular Weight887.68 g/mol
Exact Mass886.96
IUPAC Nameacetonitrile;copper(1+);tris[4,5,6,7-tetrafluoro-3-(trifluoromethyl)indazol-1-yl]boranuide
SMILESCC#N.Fc1c(F)c(F)c2c(c(C(F)(F)F)nn2[BH-](n2nc(C(F)(F)F)c3c(F)c(F)c(F)c(F)c32)n2nc(C(F)(F)F)c3c(F)c(F)c(F)c(F)c32)c1F.[Cu+]
InChIInChI=1S/C24HBF21N6.C2H3N.Cu/c26-4-1-16(13(35)10(32)7(4)29)50(47-19(1)22(38,39)40)25(51-17-2(20(48-51)23(41,42)43)5(27)8(30)11(33)14(17)36)52-18-3(21(49-52)24(44,45)46)6(28)9(31)12(34)15(18)37;1-2-3;/h25H;1H3;/q-1;;+1
InChIKeyOKIQJWHIZKSGSP-UHFFFAOYSA-N
XLogP8.65
TPSA77.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.68
LogP ≤ 58.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;copper(1+);tris[4,5,6,7-tetrafluoro-3-(trifluoromethyl)indazol-1-yl]boranuide?
The IUPAC name of acetonitrile;copper(1+);tris[4,5,6,7-tetrafluoro-3-(trifluoromethyl)indazol-1-yl]boranuide (CID 139103355) is acetonitrile;copper(1+);tris[4,5,6,7-tetrafluoro-3-(trifluoromethyl)indazol-1-yl]boranuide.
What is the SMILES notation for acetonitrile;copper(1+);tris[4,5,6,7-tetrafluoro-3-(trifluoromethyl)indazol-1-yl]boranuide?
The canonical SMILES for acetonitrile;copper(1+);tris[4,5,6,7-tetrafluoro-3-(trifluoromethyl)indazol-1-yl]boranuide is CC#N.Fc1c(F)c(F)c2c(c(C(F)(F)F)nn2[BH-](n2nc(C(F)(F)F)c3c(F)c(F)c(F)c(F)c32)n2nc(C(F)(F)F)c3c(F)c(F)c(F)c(F)c32)c1F.[Cu+].
What is the InChIKey of acetonitrile;copper(1+);tris[4,5,6,7-tetrafluoro-3-(trifluoromethyl)indazol-1-yl]boranuide?
The InChIKey is OKIQJWHIZKSGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24HBF21N6.C2H3N.Cu/c26-4-1-16(13(35)10(32)7(4)29)50(47-19(1)22(38,39)40)25(51-17-2(20(48-51)23(41,42)43)5(27)8(30)11(33)14(17)36)52-18-3(21(49-52)24(44,45)46)6(28)9(31)12(34)15(18)37;1-2-3;/h25H;1H3;/q-1;;+1.
What are the key properties of acetonitrile;copper(1+);tris[4,5,6,7-tetrafluoro-3-(trifluoromethyl)indazol-1-yl]boranuide?
acetonitrile;copper(1+);tris[4,5,6,7-tetrafluoro-3-(trifluoromethyl)indazol-1-yl]boranuide has a molecular weight of 887.68 g/mol, XLogP of 8.65, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;copper(1+);tris[4,5,6,7-tetrafluoro-3-(trifluoromethyl)indazol-1-yl]boranuide is sourced from PubChem (CID 139103355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).