acetic acid;copper;bis((E)-3-phenyl-1-pyridin-3-ylprop-2-en-1-one)

C36H38Cu2N2O10 — CID 134081608

IUPACacetic acid;copper;bis((E)-3-phenyl-1-pyridin-3-ylprop-2-en-1-one)
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.O=C(/C=C/c1ccccc1)c1cccnc1.O=C(/C=C/c1ccccc1)c1cccnc1.[Cu].[Cu]
InChIInChI=1S/2C14H11NO.4C2H4O2.2Cu/c2*16-14(13-7-4-10-15-11-13)9-8-12-5-2-1-3-6-12;4*1-2(3)4;;/h2*1-11H;4*1H3,(H,3,4);;/b2*9-8+;;;;;;
InChIKeyOADDRSSPBIYQLW-BGPSQQQYSA-N
MW785.80 g/mol
LogP6.31
Rot. Bonds6

About acetic acid;copper;bis((E)-3-phenyl-1-pyridin-3-ylprop-2-en-1-one)

acetic acid;copper;bis((E)-3-phenyl-1-pyridin-3-ylprop-2-en-1-one) (PubChem CID 134081608) has the molecular formula C36H38Cu2N2O10 and a molecular weight of 785.80 g/mol. Its IUPAC name is acetic acid;copper;bis((E)-3-phenyl-1-pyridin-3-ylprop-2-en-1-one).

Molecular Properties

Compound Nameacetic acid;copper;bis((E)-3-phenyl-1-pyridin-3-ylprop-2-en-1-one)
PubChem CID134081608
Molecular FormulaC36H38Cu2N2O10
Molecular Weight785.80 g/mol
Exact Mass784.11
IUPAC Nameacetic acid;copper;bis((E)-3-phenyl-1-pyridin-3-ylprop-2-en-1-one)
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.O=C(/C=C/c1ccccc1)c1cccnc1.O=C(/C=C/c1ccccc1)c1cccnc1.[Cu].[Cu]
InChIInChI=1S/2C14H11NO.4C2H4O2.2Cu/c2*16-14(13-7-4-10-15-11-13)9-8-12-5-2-1-3-6-12;4*1-2(3)4;;/h2*1-11H;4*1H3,(H,3,4);;/b2*9-8+;;;;;;
InChIKeyOADDRSSPBIYQLW-BGPSQQQYSA-N
XLogP6.31
TPSA209.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.80
LogP ≤ 56.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-phenyl-3-pyridin-3-ylprop-2-en-1-one
CID 5354062
N-[4-(3-oxo-3-pyridin-3-ylprop-1-enyl)phenyl]acetamide
CID 622324
3-(3-chlorophenyl)-1-pyridin-3-ylprop-2-en-1-one
CID 4079633
4-oxo-4-pyridin-3-ylbut-2-enoic acid
CID 53427422
(Z)-4-oxo-4-pyridin-3-ylbut-2-enoic acid
CID 167311390
1,3-diphenylprop-2-en-1-one;ethane
CID 91274718
(E)-3-(6-methoxynaphthalen-2-yl)-1-pyridin-3-ylprop-2-en-1-one
CID 8854375
(E)-3-(3,4-dimethoxyphenyl)-1-pyridin-3-ylprop-2-en-1-one;hydrate
CID 139076429
(E)-3-phenyl-1-pyridin-4-ylprop-2-en-1-one
CID 5355548
(E)-1-phenyl-3-pyridin-4-ylprop-2-en-1-one
CID 5357476
1,3-diphenylprop-2-en-1-one;1-phenylethanone
CID 174503115
(E)-3-(2-bromophenyl)-1-pyridin-3-ylprop-2-en-1-one
CID 7946379

Frequently Asked Questions

What is the IUPAC name of acetic acid;copper;bis((E)-3-phenyl-1-pyridin-3-ylprop-2-en-1-one)?
The IUPAC name of acetic acid;copper;bis((E)-3-phenyl-1-pyridin-3-ylprop-2-en-1-one) (CID 134081608) is acetic acid;copper;bis((E)-3-phenyl-1-pyridin-3-ylprop-2-en-1-one).
What is the SMILES notation for acetic acid;copper;bis((E)-3-phenyl-1-pyridin-3-ylprop-2-en-1-one)?
The canonical SMILES for acetic acid;copper;bis((E)-3-phenyl-1-pyridin-3-ylprop-2-en-1-one) is CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.O=C(/C=C/c1ccccc1)c1cccnc1.O=C(/C=C/c1ccccc1)c1cccnc1.[Cu].[Cu].
What is the InChIKey of acetic acid;copper;bis((E)-3-phenyl-1-pyridin-3-ylprop-2-en-1-one)?
The InChIKey is OADDRSSPBIYQLW-BGPSQQQYSA-N. The full InChI is InChI=1S/2C14H11NO.4C2H4O2.2Cu/c2*16-14(13-7-4-10-15-11-13)9-8-12-5-2-1-3-6-12;4*1-2(3)4;;/h2*1-11H;4*1H3,(H,3,4);;/b2*9-8+;;;;;;.
What are the key properties of acetic acid;copper;bis((E)-3-phenyl-1-pyridin-3-ylprop-2-en-1-one)?
acetic acid;copper;bis((E)-3-phenyl-1-pyridin-3-ylprop-2-en-1-one) has a molecular weight of 785.80 g/mol, XLogP of 6.31, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;copper;bis((E)-3-phenyl-1-pyridin-3-ylprop-2-en-1-one) is sourced from PubChem (CID 134081608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).