bis((2Z)-2-[[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-hydroxymethylidene]-4,4,5,5,5-pentafluoro-3-oxopentanenitrile);copper

C40H16CuF22N2O4 — CID 167430166

IUPACbis((2Z)-2-[[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-hydroxymethylidene]-4,4,5,5,5-pentafluoro-3-oxopentanenitrile);copper
SMILESN#C/C(C(=O)C(F)(F)C(F)(F)F)=C(/O)c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1.N#C/C(C(=O)C(F)(F)C(F)(F)F)=C(/O)c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1.[Cu]
InChIInChI=1S/2C20H8F11NO2.Cu/c2*21-17(22,20(29,30)31)16(34)14(8-32)15(33)10-3-1-9(2-4-10)11-5-12(18(23,24)25)7-13(6-11)19(26,27)28;/h2*1-7,33H;/b2*15-14-;
InChIKeyXXYSEIAENXXEIC-PFTAMHQLSA-N
MW1070.08 g/mol
LogP13.90
Rot. Bonds8

About bis((2Z)-2-[[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-hydroxymethylidene]-4,4,5,5,5-pentafluoro-3-oxopentanenitrile);copper

bis((2Z)-2-[[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-hydroxymethylidene]-4,4,5,5,5-pentafluoro-3-oxopentanenitrile);copper (PubChem CID 167430166) has the molecular formula C40H16CuF22N2O4 and a molecular weight of 1070.08 g/mol. Its IUPAC name is bis((2Z)-2-[[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-hydroxymethylidene]-4,4,5,5,5-pentafluoro-3-oxopentanenitrile);copper.

Molecular Properties

Compound Namebis((2Z)-2-[[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-hydroxymethylidene]-4,4,5,5,5-pentafluoro-3-oxopentanenitrile);copper
PubChem CID167430166
Molecular FormulaC40H16CuF22N2O4
Molecular Weight1070.08 g/mol
Exact Mass1069.01
IUPAC Namebis((2Z)-2-[[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-hydroxymethylidene]-4,4,5,5,5-pentafluoro-3-oxopentanenitrile);copper
SMILESN#C/C(C(=O)C(F)(F)C(F)(F)F)=C(/O)c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1.N#C/C(C(=O)C(F)(F)C(F)(F)F)=C(/O)c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1.[Cu]
InChIInChI=1S/2C20H8F11NO2.Cu/c2*21-17(22,20(29,30)31)16(34)14(8-32)15(33)10-3-1-9(2-4-10)11-5-12(18(23,24)25)7-13(6-11)19(26,27)28;/h2*1-7,33H;/b2*15-14-;
InChIKeyXXYSEIAENXXEIC-PFTAMHQLSA-N
XLogP13.90
TPSA122.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001070.08
LogP ≤ 513.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-[3,5-bis(trifluoromethyl)phenyl]benzoyl]-4,4,5,5,5-pentafluoro-3-oxopentanenitrile
CID 167430164
3-(4-carboxyphenyl)-5-(trifluoromethyl)benzoic acid
CID 53226200
1-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-3,5-bis(trifluoromethyl)benzene
CID 163216983
(Z)-2-cyano-3-hydroxy-N,3-bis[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 54689640
4-[3,5-bis(trifluoromethyl)phenyl]benzonitrile
CID 11381476
2-[4-[3,5-bis(trifluoromethyl)phenyl]benzoyl]-2,4,4,5,5-pentafluoro-3-oxopentanenitrile
CID 175568246
4-[(Z)-2-[3,5-bis(trifluoromethyl)phenyl]-1-cyanoethenyl]benzoic acid
CID 102527853
(Z)-N-(4-chlorophenyl)-2-cyano-3-hydroxy-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 54727447
4-[5-(trifluoromethyl)-3-pyridinyl]benzamide
CID 175895572
3-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]benzonitrile
CID 165437699
4-[3,5-bis(trifluoromethyl)phenyl]benzenecarboximidamide
CID 34178690
3-(4-carbamoylphenyl)-5-[[4-(trifluoromethyl)phenyl]carbamoyl]benzoic acid
CID 139392279

Frequently Asked Questions

What is the IUPAC name of bis((2Z)-2-[[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-hydroxymethylidene]-4,4,5,5,5-pentafluoro-3-oxopentanenitrile);copper?
The IUPAC name of bis((2Z)-2-[[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-hydroxymethylidene]-4,4,5,5,5-pentafluoro-3-oxopentanenitrile);copper (CID 167430166) is bis((2Z)-2-[[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-hydroxymethylidene]-4,4,5,5,5-pentafluoro-3-oxopentanenitrile);copper.
What is the SMILES notation for bis((2Z)-2-[[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-hydroxymethylidene]-4,4,5,5,5-pentafluoro-3-oxopentanenitrile);copper?
The canonical SMILES for bis((2Z)-2-[[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-hydroxymethylidene]-4,4,5,5,5-pentafluoro-3-oxopentanenitrile);copper is N#C/C(C(=O)C(F)(F)C(F)(F)F)=C(/O)c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1.N#C/C(C(=O)C(F)(F)C(F)(F)F)=C(/O)c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1.[Cu].
What is the InChIKey of bis((2Z)-2-[[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-hydroxymethylidene]-4,4,5,5,5-pentafluoro-3-oxopentanenitrile);copper?
The InChIKey is XXYSEIAENXXEIC-PFTAMHQLSA-N. The full InChI is InChI=1S/2C20H8F11NO2.Cu/c2*21-17(22,20(29,30)31)16(34)14(8-32)15(33)10-3-1-9(2-4-10)11-5-12(18(23,24)25)7-13(6-11)19(26,27)28;/h2*1-7,33H;/b2*15-14-;.
What are the key properties of bis((2Z)-2-[[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-hydroxymethylidene]-4,4,5,5,5-pentafluoro-3-oxopentanenitrile);copper?
bis((2Z)-2-[[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-hydroxymethylidene]-4,4,5,5,5-pentafluoro-3-oxopentanenitrile);copper has a molecular weight of 1070.08 g/mol, XLogP of 13.90, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis((2Z)-2-[[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-hydroxymethylidene]-4,4,5,5,5-pentafluoro-3-oxopentanenitrile);copper is sourced from PubChem (CID 167430166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).