copper(1+);ethene;tris[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]boranuide

C32H20BCuF12N6 — CID 139167636

IUPACcopper(1+);ethene;tris[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]boranuide
SMILESC=C.Fc1ccc(-c2cc(C(F)(F)F)nn2[BH-](n2nc(C(F)(F)F)cc2-c2ccc(F)cc2)n2nc(C(F)(F)F)cc2-c2ccc(F)cc2)cc1.[Cu+]
InChIInChI=1S/C30H16BF12N6.C2H4.Cu/c32-19-7-1-16(2-8-19)22-13-25(28(35,36)37)44-47(22)31(48-23(14-26(45-48)29(38,39)40)17-3-9-20(33)10-4-17)49-24(15-27(46-49)30(41,42)43)18-5-11-21(34)12-6-18;1-2;/h1-15,31H;1-2H2;/q-1;;+1
InChIKeyCDCVQRBJCYBOKS-UHFFFAOYSA-N
MW790.89 g/mol
LogP9.21
Rot. Bonds6

About copper(1+);ethene;tris[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]boranuide

copper(1+);ethene;tris[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]boranuide (PubChem CID 139167636) has the molecular formula C32H20BCuF12N6 and a molecular weight of 790.89 g/mol. Its IUPAC name is copper(1+);ethene;tris[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]boranuide.

Molecular Properties

Compound Namecopper(1+);ethene;tris[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]boranuide
PubChem CID139167636
Molecular FormulaC32H20BCuF12N6
Molecular Weight790.89 g/mol
Exact Mass790.09
IUPAC Namecopper(1+);ethene;tris[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]boranuide
SMILESC=C.Fc1ccc(-c2cc(C(F)(F)F)nn2[BH-](n2nc(C(F)(F)F)cc2-c2ccc(F)cc2)n2nc(C(F)(F)F)cc2-c2ccc(F)cc2)cc1.[Cu+]
InChIInChI=1S/C30H16BF12N6.C2H4.Cu/c32-19-7-1-16(2-8-19)22-13-25(28(35,36)37)44-47(22)31(48-23(14-26(45-48)29(38,39)40)17-3-9-20(33)10-4-17)49-24(15-27(46-49)30(41,42)43)18-5-11-21(34)12-6-18;1-2;/h1-15,31H;1-2H2;/q-1;;+1
InChIKeyCDCVQRBJCYBOKS-UHFFFAOYSA-N
XLogP9.21
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.89
LogP ≤ 59.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Thallium(1+);tris[3-[3,5-bis(trifluoromethyl)phenyl]-4,5,6,7-tetrafluoroindazol-1-yl]boranuide
CID 139137022
cobalt(2+);(Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate;tris(3,5-diphenylpyrazol-1-yl)boranuide
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Bis(acetonitrile);nickel(2+);trifluoromethanesulfonate;tris(5-methyl-3-phenylpyrazol-1-yl)boranuide
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CID 139154724
Bis(copper(1+));ethene;bis(tris[3-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]boranuide)
CID 139167632
Tris(3,5-bis[3,5-bis(trifluoromethyl)phenyl]pyrazol-1-ide);tris(gold(1+))
CID 168349906
Copper;tetrakis(3,5-bis(trifluoromethyl)pyrazol-1-ide);bis(copper(1+));ethynylbenzene
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CID 118855576
CID 118855576
CID 118855577
CID 118855577
[Bis(3-mesityl-5-methyl-1H-pyrazol-1-yl-kappaN^2^)(5-mesityl-3-methyl-1H-pyrazol-1-yl-kappaN^2^)hydroborato]thallium(I)
CID 139062350

Frequently Asked Questions

What is the IUPAC name of copper(1+);ethene;tris[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]boranuide?
The IUPAC name of copper(1+);ethene;tris[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]boranuide (CID 139167636) is copper(1+);ethene;tris[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]boranuide.
What is the SMILES notation for copper(1+);ethene;tris[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]boranuide?
The canonical SMILES for copper(1+);ethene;tris[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]boranuide is C=C.Fc1ccc(-c2cc(C(F)(F)F)nn2[BH-](n2nc(C(F)(F)F)cc2-c2ccc(F)cc2)n2nc(C(F)(F)F)cc2-c2ccc(F)cc2)cc1.[Cu+].
What is the InChIKey of copper(1+);ethene;tris[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]boranuide?
The InChIKey is CDCVQRBJCYBOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H16BF12N6.C2H4.Cu/c32-19-7-1-16(2-8-19)22-13-25(28(35,36)37)44-47(22)31(48-23(14-26(45-48)29(38,39)40)17-3-9-20(33)10-4-17)49-24(15-27(46-49)30(41,42)43)18-5-11-21(34)12-6-18;1-2;/h1-15,31H;1-2H2;/q-1;;+1.
What are the key properties of copper(1+);ethene;tris[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]boranuide?
copper(1+);ethene;tris[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]boranuide has a molecular weight of 790.89 g/mol, XLogP of 9.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for copper(1+);ethene;tris[5-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]boranuide is sourced from PubChem (CID 139167636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).