copper;bis((Z)-3-hydroxy-2-methyl-1,3-bis[2-(trifluoromethyl)-4-pyridinyl]prop-2-en-1-one)

C32H20CuF12N4O4 — CID 167430171

IUPACcopper;bis((Z)-3-hydroxy-2-methyl-1,3-bis[2-(trifluoromethyl)-4-pyridinyl]prop-2-en-1-one)
SMILESC/C(C(=O)c1ccnc(C(F)(F)F)c1)=C(/O)c1ccnc(C(F)(F)F)c1.C/C(C(=O)c1ccnc(C(F)(F)F)c1)=C(/O)c1ccnc(C(F)(F)F)c1.[Cu]
InChIInChI=1S/2C16H10F6N2O2.Cu/c2*1-8(13(25)9-2-4-23-11(6-9)15(17,18)19)14(26)10-3-5-24-12(7-10)16(20,21)22;/h2*2-7,25H,1H3;/b2*13-8-;
InChIKeyZDANJSWGXUSNDJ-HPYZQPLZSA-N
MW816.06 g/mol
LogP9.37
Rot. Bonds6

About copper;bis((Z)-3-hydroxy-2-methyl-1,3-bis[2-(trifluoromethyl)-4-pyridinyl]prop-2-en-1-one)

copper;bis((Z)-3-hydroxy-2-methyl-1,3-bis[2-(trifluoromethyl)-4-pyridinyl]prop-2-en-1-one) (PubChem CID 167430171) has the molecular formula C32H20CuF12N4O4 and a molecular weight of 816.06 g/mol. Its IUPAC name is copper;bis((Z)-3-hydroxy-2-methyl-1,3-bis[2-(trifluoromethyl)-4-pyridinyl]prop-2-en-1-one).

Molecular Properties

Compound Namecopper;bis((Z)-3-hydroxy-2-methyl-1,3-bis[2-(trifluoromethyl)-4-pyridinyl]prop-2-en-1-one)
PubChem CID167430171
Molecular FormulaC32H20CuF12N4O4
Molecular Weight816.06 g/mol
Exact Mass815.06
IUPAC Namecopper;bis((Z)-3-hydroxy-2-methyl-1,3-bis[2-(trifluoromethyl)-4-pyridinyl]prop-2-en-1-one)
SMILESC/C(C(=O)c1ccnc(C(F)(F)F)c1)=C(/O)c1ccnc(C(F)(F)F)c1.C/C(C(=O)c1ccnc(C(F)(F)F)c1)=C(/O)c1ccnc(C(F)(F)F)c1.[Cu]
InChIInChI=1S/2C16H10F6N2O2.Cu/c2*1-8(13(25)9-2-4-23-11(6-9)15(17,18)19)14(26)10-3-5-24-12(7-10)16(20,21)22;/h2*2-7,25H,1H3;/b2*13-8-;
InChIKeyZDANJSWGXUSNDJ-HPYZQPLZSA-N
XLogP9.37
TPSA126.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.06
LogP ≤ 59.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of copper;bis((Z)-3-hydroxy-2-methyl-1,3-bis[2-(trifluoromethyl)-4-pyridinyl]prop-2-en-1-one)?
The IUPAC name of copper;bis((Z)-3-hydroxy-2-methyl-1,3-bis[2-(trifluoromethyl)-4-pyridinyl]prop-2-en-1-one) (CID 167430171) is copper;bis((Z)-3-hydroxy-2-methyl-1,3-bis[2-(trifluoromethyl)-4-pyridinyl]prop-2-en-1-one).
What is the SMILES notation for copper;bis((Z)-3-hydroxy-2-methyl-1,3-bis[2-(trifluoromethyl)-4-pyridinyl]prop-2-en-1-one)?
The canonical SMILES for copper;bis((Z)-3-hydroxy-2-methyl-1,3-bis[2-(trifluoromethyl)-4-pyridinyl]prop-2-en-1-one) is C/C(C(=O)c1ccnc(C(F)(F)F)c1)=C(/O)c1ccnc(C(F)(F)F)c1.C/C(C(=O)c1ccnc(C(F)(F)F)c1)=C(/O)c1ccnc(C(F)(F)F)c1.[Cu].
What is the InChIKey of copper;bis((Z)-3-hydroxy-2-methyl-1,3-bis[2-(trifluoromethyl)-4-pyridinyl]prop-2-en-1-one)?
The InChIKey is ZDANJSWGXUSNDJ-HPYZQPLZSA-N. The full InChI is InChI=1S/2C16H10F6N2O2.Cu/c2*1-8(13(25)9-2-4-23-11(6-9)15(17,18)19)14(26)10-3-5-24-12(7-10)16(20,21)22;/h2*2-7,25H,1H3;/b2*13-8-;.
What are the key properties of copper;bis((Z)-3-hydroxy-2-methyl-1,3-bis[2-(trifluoromethyl)-4-pyridinyl]prop-2-en-1-one)?
copper;bis((Z)-3-hydroxy-2-methyl-1,3-bis[2-(trifluoromethyl)-4-pyridinyl]prop-2-en-1-one) has a molecular weight of 816.06 g/mol, XLogP of 9.37, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for copper;bis((Z)-3-hydroxy-2-methyl-1,3-bis[2-(trifluoromethyl)-4-pyridinyl]prop-2-en-1-one) is sourced from PubChem (CID 167430171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).