copper;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);4-methylpyrimidine

C15H8CuF12N2O4 — CID 139063785

IUPACcopper;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);4-methylpyrimidine
SMILESCc1ccncn1.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.[Cu+2]
InChIInChI=1S/2C5H2F6O2.C5H6N2.Cu/c2*6-4(7,8)2(12)1-3(13)5(9,10)11;1-5-2-3-6-4-7-5;/h2*1,12H;2-4H,1H3;/q;;;+2/p-2/b2*2-1-;;
InChIKeyAVMCMJYAIZRUIE-SUXDNRKISA-L
MW571.76 g/mol
LogP2.63
Rot. Bonds2

About copper;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);4-methylpyrimidine

copper;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);4-methylpyrimidine (PubChem CID 139063785) has the molecular formula C15H8CuF12N2O4 and a molecular weight of 571.76 g/mol. Its IUPAC name is copper;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);4-methylpyrimidine.

Molecular Properties

Compound Namecopper;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);4-methylpyrimidine
PubChem CID139063785
Molecular FormulaC15H8CuF12N2O4
Molecular Weight571.76 g/mol
Exact Mass570.96
IUPAC Namecopper;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);4-methylpyrimidine
SMILESCc1ccncn1.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.[Cu+2]
InChIInChI=1S/2C5H2F6O2.C5H6N2.Cu/c2*6-4(7,8)2(12)1-3(13)5(9,10)11;1-5-2-3-6-4-7-5;/h2*1,12H;2-4H,1H3;/q;;;+2/p-2/b2*2-1-;;
InChIKeyAVMCMJYAIZRUIE-SUXDNRKISA-L
XLogP2.63
TPSA106.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.76
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);4-methylpyrimidine?
The IUPAC name of copper;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);4-methylpyrimidine (CID 139063785) is copper;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);4-methylpyrimidine.
What is the SMILES notation for copper;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);4-methylpyrimidine?
The canonical SMILES for copper;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);4-methylpyrimidine is Cc1ccncn1.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.[Cu+2].
What is the InChIKey of copper;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);4-methylpyrimidine?
The InChIKey is AVMCMJYAIZRUIE-SUXDNRKISA-L. The full InChI is InChI=1S/2C5H2F6O2.C5H6N2.Cu/c2*6-4(7,8)2(12)1-3(13)5(9,10)11;1-5-2-3-6-4-7-5;/h2*1,12H;2-4H,1H3;/q;;;+2/p-2/b2*2-1-;;.
What are the key properties of copper;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);4-methylpyrimidine?
copper;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);4-methylpyrimidine has a molecular weight of 571.76 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for copper;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);4-methylpyrimidine is sourced from PubChem (CID 139063785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).