bis[3,5-bis(trifluoromethyl)pyrazol-1-yl]boranuide;copper(1+);cyclooctene;toluene

C25H26BCuF12N4 — CID 139152556

IUPACbis[3,5-bis(trifluoromethyl)pyrazol-1-yl]boranuide;copper(1+);cyclooctene;toluene
SMILESC1=C\CCCCCC/1.Cc1ccccc1.FC(F)(F)c1cc(C(F)(F)F)n([BH2-]n2nc(C(F)(F)F)cc2C(F)(F)F)n1.[Cu+]
InChIInChI=1S/C10H4BF12N4.C8H14.C7H8.Cu/c12-7(13,14)3-1-5(9(18,19)20)26(24-3)11-27-6(10(21,22)23)2-4(25-27)8(15,16)17;1-2-4-6-8-7-5-3-1;1-7-5-3-2-4-6-7;/h1-2H,11H2;1-2H,3-8H2;2-6H,1H3;/q-1;;;+1/b;2-1-;;
InChIKeyRQHVTSDEKLHNFD-IUJXYRIYSA-N
MW684.85 g/mol
LogP8.44
Rot. Bonds2

About bis[3,5-bis(trifluoromethyl)pyrazol-1-yl]boranuide;copper(1+);cyclooctene;toluene

bis[3,5-bis(trifluoromethyl)pyrazol-1-yl]boranuide;copper(1+);cyclooctene;toluene (PubChem CID 139152556) has the molecular formula C25H26BCuF12N4 and a molecular weight of 684.85 g/mol. Its IUPAC name is bis[3,5-bis(trifluoromethyl)pyrazol-1-yl]boranuide;copper(1+);cyclooctene;toluene.

Molecular Properties

Compound Namebis[3,5-bis(trifluoromethyl)pyrazol-1-yl]boranuide;copper(1+);cyclooctene;toluene
PubChem CID139152556
Molecular FormulaC25H26BCuF12N4
Molecular Weight684.85 g/mol
Exact Mass684.14
IUPAC Namebis[3,5-bis(trifluoromethyl)pyrazol-1-yl]boranuide;copper(1+);cyclooctene;toluene
SMILESC1=C\CCCCCC/1.Cc1ccccc1.FC(F)(F)c1cc(C(F)(F)F)n([BH2-]n2nc(C(F)(F)F)cc2C(F)(F)F)n1.[Cu+]
InChIInChI=1S/C10H4BF12N4.C8H14.C7H8.Cu/c12-7(13,14)3-1-5(9(18,19)20)26(24-3)11-27-6(10(21,22)23)2-4(25-27)8(15,16)17;1-2-4-6-8-7-5-3-1;1-7-5-3-2-4-6-7;/h1-2H,11H2;1-2H,3-8H2;2-6H,1H3;/q-1;;;+1/b;2-1-;;
InChIKeyRQHVTSDEKLHNFD-IUJXYRIYSA-N
XLogP8.44
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.85
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Silver;toluene;tris[3,5-bis(trifluoromethyl)pyrazol-1-yl]boranuide
CID 15421219
[3-(CF3),5-(Ph)PzCu]3
CID 139118754
Copper(1+);ethene;tris[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]boranuide
CID 139167636
Tris(3,5-bis(trifluoromethyl)pyrazol-1-ide);tris(copper(1+));1,3,5-trimethylbenzene
CID 139177052
Bicyclo[2.2.1]hepta-2,5-diene;rhodium;toluene;tris[3,5-bis(trifluoromethyl)pyrazol-1-yl]boranuide
CID 168345724
CID 102260964
CID 102260964
CID 136694139
CID 136694139
CID 136851480
CID 136851480

Frequently Asked Questions

What is the IUPAC name of bis[3,5-bis(trifluoromethyl)pyrazol-1-yl]boranuide;copper(1+);cyclooctene;toluene?
The IUPAC name of bis[3,5-bis(trifluoromethyl)pyrazol-1-yl]boranuide;copper(1+);cyclooctene;toluene (CID 139152556) is bis[3,5-bis(trifluoromethyl)pyrazol-1-yl]boranuide;copper(1+);cyclooctene;toluene.
What is the SMILES notation for bis[3,5-bis(trifluoromethyl)pyrazol-1-yl]boranuide;copper(1+);cyclooctene;toluene?
The canonical SMILES for bis[3,5-bis(trifluoromethyl)pyrazol-1-yl]boranuide;copper(1+);cyclooctene;toluene is C1=C\CCCCCC/1.Cc1ccccc1.FC(F)(F)c1cc(C(F)(F)F)n([BH2-]n2nc(C(F)(F)F)cc2C(F)(F)F)n1.[Cu+].
What is the InChIKey of bis[3,5-bis(trifluoromethyl)pyrazol-1-yl]boranuide;copper(1+);cyclooctene;toluene?
The InChIKey is RQHVTSDEKLHNFD-IUJXYRIYSA-N. The full InChI is InChI=1S/C10H4BF12N4.C8H14.C7H8.Cu/c12-7(13,14)3-1-5(9(18,19)20)26(24-3)11-27-6(10(21,22)23)2-4(25-27)8(15,16)17;1-2-4-6-8-7-5-3-1;1-7-5-3-2-4-6-7;/h1-2H,11H2;1-2H,3-8H2;2-6H,1H3;/q-1;;;+1/b;2-1-;;.
What are the key properties of bis[3,5-bis(trifluoromethyl)pyrazol-1-yl]boranuide;copper(1+);cyclooctene;toluene?
bis[3,5-bis(trifluoromethyl)pyrazol-1-yl]boranuide;copper(1+);cyclooctene;toluene has a molecular weight of 684.85 g/mol, XLogP of 8.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3,5-bis(trifluoromethyl)pyrazol-1-yl]boranuide;copper(1+);cyclooctene;toluene is sourced from PubChem (CID 139152556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).