copper bis((1Z,4E)-3-oxo-1,5-diphenylpenta-1,4-dien-1-olate)

C34H26CuO4 — CID 6450843

IUPACcopper bis((1Z,4E)-3-oxo-1,5-diphenylpenta-1,4-dien-1-olate)
SMILESO=C(/C=C(\[O-])c1ccccc1)/C=C/c1ccccc1.O=C(/C=C(\[O-])c1ccccc1)/C=C/c1ccccc1.[Cu+2]
InChIInChI=1S/2C17H14O2.Cu/c2*18-16(12-11-14-7-3-1-4-8-14)13-17(19)15-9-5-2-6-10-15;/h2*1-13,19H;/q;;+2/p-2/b2*12-11+,17-13-;
InChIKeyJWTWTYXRVBLYPR-ZCPHFLNESA-L
MW562.12 g/mol
LogP5.34
Rot. Bonds8

About copper bis((1Z,4E)-3-oxo-1,5-diphenylpenta-1,4-dien-1-olate)

copper bis((1Z,4E)-3-oxo-1,5-diphenylpenta-1,4-dien-1-olate) (PubChem CID 6450843) has the molecular formula C34H26CuO4 and a molecular weight of 562.12 g/mol. Its IUPAC name is copper bis((1Z,4E)-3-oxo-1,5-diphenylpenta-1,4-dien-1-olate).

Molecular Properties

Compound Namecopper bis((1Z,4E)-3-oxo-1,5-diphenylpenta-1,4-dien-1-olate)
PubChem CID6450843
Molecular FormulaC34H26CuO4
Molecular Weight562.12 g/mol
Exact Mass561.11
IUPAC Namecopper bis((1Z,4E)-3-oxo-1,5-diphenylpenta-1,4-dien-1-olate)
SMILESO=C(/C=C(\[O-])c1ccccc1)/C=C/c1ccccc1.O=C(/C=C(\[O-])c1ccccc1)/C=C/c1ccccc1.[Cu+2]
InChIInChI=1S/2C17H14O2.Cu/c2*18-16(12-11-14-7-3-1-4-8-14)13-17(19)15-9-5-2-6-10-15;/h2*1-13,19H;/q;;+2/p-2/b2*12-11+,17-13-;
InChIKeyJWTWTYXRVBLYPR-ZCPHFLNESA-L
XLogP5.34
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.12
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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((1Z,4E)-3-oxo-1,5-diphenylpenta-1,4-dien-1-olate)?
The IUPAC name of copper bis((1Z,4E)-3-oxo-1,5-diphenylpenta-1,4-dien-1-olate) (CID 6450843) is copper bis((1Z,4E)-3-oxo-1,5-diphenylpenta-1,4-dien-1-olate).
What is the SMILES notation for copper bis((1Z,4E)-3-oxo-1,5-diphenylpenta-1,4-dien-1-olate)?
The canonical SMILES for copper bis((1Z,4E)-3-oxo-1,5-diphenylpenta-1,4-dien-1-olate) is O=C(/C=C(\[O-])c1ccccc1)/C=C/c1ccccc1.O=C(/C=C(\[O-])c1ccccc1)/C=C/c1ccccc1.[Cu+2].
What is the InChIKey of copper bis((1Z,4E)-3-oxo-1,5-diphenylpenta-1,4-dien-1-olate)?
The InChIKey is JWTWTYXRVBLYPR-ZCPHFLNESA-L. The full InChI is InChI=1S/2C17H14O2.Cu/c2*18-16(12-11-14-7-3-1-4-8-14)13-17(19)15-9-5-2-6-10-15;/h2*1-13,19H;/q;;+2/p-2/b2*12-11+,17-13-;.
What are the key properties of copper bis((1Z,4E)-3-oxo-1,5-diphenylpenta-1,4-dien-1-olate)?
copper bis((1Z,4E)-3-oxo-1,5-diphenylpenta-1,4-dien-1-olate) has a molecular weight of 562.12 g/mol, XLogP of 5.34, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for copper bis((1Z,4E)-3-oxo-1,5-diphenylpenta-1,4-dien-1-olate) is sourced from PubChem (CID 6450843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).