carbanide;(Z)-4,4,4-trifluoro-1-phenyl-3-phenyliminobut-1-en-1-ol;zirconium(3+)

C19H21F3NOZr — CID 135967335

IUPACcarbanide;(Z)-4,4,4-trifluoro-1-phenyl-3-phenyliminobut-1-en-1-ol;zirconium(3+)
SMILESO/C(=C\C(=N\c1ccccc1)C(F)(F)F)c1ccccc1.[CH3-].[CH3-].[CH3-].[Zr+3]
InChIInChI=1S/C16H12F3NO.3CH3.Zr/c17-16(18,19)15(20-13-9-5-2-6-10-13)11-14(21)12-7-3-1-4-8-12;;;;/h1-11,21H;3*1H3;/q;3*-1;+3/b14-11-,20-15-;;;;
InChIKeyWCOBVQDIEFYJPG-RBVBCJINSA-N
MW427.60 g/mol
LogP6.27
Rot. Bonds3

About carbanide;(Z)-4,4,4-trifluoro-1-phenyl-3-phenyliminobut-1-en-1-ol;zirconium(3+)

carbanide;(Z)-4,4,4-trifluoro-1-phenyl-3-phenyliminobut-1-en-1-ol;zirconium(3+) (PubChem CID 135967335) has the molecular formula C19H21F3NOZr and a molecular weight of 427.60 g/mol. Its IUPAC name is carbanide;(Z)-4,4,4-trifluoro-1-phenyl-3-phenyliminobut-1-en-1-ol;zirconium(3+).

Molecular Properties

Compound Namecarbanide;(Z)-4,4,4-trifluoro-1-phenyl-3-phenyliminobut-1-en-1-ol;zirconium(3+)
PubChem CID135967335
Molecular FormulaC19H21F3NOZr
Molecular Weight427.60 g/mol
Exact Mass426.06
IUPAC Namecarbanide;(Z)-4,4,4-trifluoro-1-phenyl-3-phenyliminobut-1-en-1-ol;zirconium(3+)
SMILESO/C(=C\C(=N\c1ccccc1)C(F)(F)F)c1ccccc1.[CH3-].[CH3-].[CH3-].[Zr+3]
InChIInChI=1S/C16H12F3NO.3CH3.Zr/c17-16(18,19)15(20-13-9-5-2-6-10-13)11-14(21)12-7-3-1-4-8-12;;;;/h1-11,21H;3*1H3;/q;3*-1;+3/b14-11-,20-15-;;;;
InChIKeyWCOBVQDIEFYJPG-RBVBCJINSA-N
XLogP6.27
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.60
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbanide;(Z)-4,4,4-trifluoro-1-phenyl-3-phenyliminobut-1-en-1-ol;zirconium(3+)?
The IUPAC name of carbanide;(Z)-4,4,4-trifluoro-1-phenyl-3-phenyliminobut-1-en-1-ol;zirconium(3+) (CID 135967335) is carbanide;(Z)-4,4,4-trifluoro-1-phenyl-3-phenyliminobut-1-en-1-ol;zirconium(3+).
What is the SMILES notation for carbanide;(Z)-4,4,4-trifluoro-1-phenyl-3-phenyliminobut-1-en-1-ol;zirconium(3+)?
The canonical SMILES for carbanide;(Z)-4,4,4-trifluoro-1-phenyl-3-phenyliminobut-1-en-1-ol;zirconium(3+) is O/C(=C\C(=N\c1ccccc1)C(F)(F)F)c1ccccc1.[CH3-].[CH3-].[CH3-].[Zr+3].
What is the InChIKey of carbanide;(Z)-4,4,4-trifluoro-1-phenyl-3-phenyliminobut-1-en-1-ol;zirconium(3+)?
The InChIKey is WCOBVQDIEFYJPG-RBVBCJINSA-N. The full InChI is InChI=1S/C16H12F3NO.3CH3.Zr/c17-16(18,19)15(20-13-9-5-2-6-10-13)11-14(21)12-7-3-1-4-8-12;;;;/h1-11,21H;3*1H3;/q;3*-1;+3/b14-11-,20-15-;;;;.
What are the key properties of carbanide;(Z)-4,4,4-trifluoro-1-phenyl-3-phenyliminobut-1-en-1-ol;zirconium(3+)?
carbanide;(Z)-4,4,4-trifluoro-1-phenyl-3-phenyliminobut-1-en-1-ol;zirconium(3+) has a molecular weight of 427.60 g/mol, XLogP of 6.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;(Z)-4,4,4-trifluoro-1-phenyl-3-phenyliminobut-1-en-1-ol;zirconium(3+) is sourced from PubChem (CID 135967335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).