tris(4-benzylidene-1-phenylheptadec-1-en-3-one);bis(palladium)

C90H120O3Pd2 — CID 173000326

IUPACtris(4-benzylidene-1-phenylheptadec-1-en-3-one);bis(palladium)
SMILESCCCCCCCCCCCCCC(=Cc1ccccc1)C(=O)C=Cc1ccccc1.CCCCCCCCCCCCCC(=Cc1ccccc1)C(=O)C=Cc1ccccc1.CCCCCCCCCCCCCC(=Cc1ccccc1)C(=O)C=Cc1ccccc1.[Pd].[Pd]
InChIInChI=1S/3C30H40O.2Pd/c3*1-2-3-4-5-6-7-8-9-10-11-18-23-29(26-28-21-16-13-17-22-28)30(31)25-24-27-19-14-12-15-20-27;;/h3*12-17,19-22,24-26H,2-11,18,23H2,1H3;;
InChIKeyJKUDTQQOJXKRGO-UHFFFAOYSA-N
MW1462.79 g/mol
LogP27.16
Rot. Bonds48

About tris(4-benzylidene-1-phenylheptadec-1-en-3-one);bis(palladium)

tris(4-benzylidene-1-phenylheptadec-1-en-3-one);bis(palladium) (PubChem CID 173000326) has the molecular formula C90H120O3Pd2 and a molecular weight of 1462.79 g/mol. Its IUPAC name is tris(4-benzylidene-1-phenylheptadec-1-en-3-one);bis(palladium).

Molecular Properties

Compound Nametris(4-benzylidene-1-phenylheptadec-1-en-3-one);bis(palladium)
PubChem CID173000326
Molecular FormulaC90H120O3Pd2
Molecular Weight1462.79 g/mol
Exact Mass1460.73
IUPAC Nametris(4-benzylidene-1-phenylheptadec-1-en-3-one);bis(palladium)
SMILESCCCCCCCCCCCCCC(=Cc1ccccc1)C(=O)C=Cc1ccccc1.CCCCCCCCCCCCCC(=Cc1ccccc1)C(=O)C=Cc1ccccc1.CCCCCCCCCCCCCC(=Cc1ccccc1)C(=O)C=Cc1ccccc1.[Pd].[Pd]
InChIInChI=1S/3C30H40O.2Pd/c3*1-2-3-4-5-6-7-8-9-10-11-18-23-29(26-28-21-16-13-17-22-28)30(31)25-24-27-19-14-12-15-20-27;;/h3*12-17,19-22,24-26H,2-11,18,23H2,1H3;;
InChIKeyJKUDTQQOJXKRGO-UHFFFAOYSA-N
XLogP27.16
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds48
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001462.79
LogP ≤ 527.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(4-benzylidene-1-phenylheptadec-1-en-3-one);palladium
CID 87961389
4-benzylidene-1-phenylheptadec-1-en-3-one
CID 54442724
(Z)-1-phenyltetradec-1-en-3-one
CID 98536945
1-phenylundec-1-en-3-one
CID 3805572
(2E)-2-benzylideneheptanoic acid
CID 14318164
2-benzylideneicosanamide
CID 167436455
tert-butyl 2-benzylidenedecanoate
CID 150110674
(E)-2-methyl-1-phenylnon-1-en-3-one
CID 102243478
ethyl 2-benzylidenedecanoate
CID 70212022
(2E)-2-benzylidenehexanoic acid
CID 5354388
(1E,3E)-1-phenylundeca-1,3-dien-5-one
CID 5373541
2-(1-phenylpent-1-en-3-ylidene)octanoic acid
CID 87704389

Frequently Asked Questions

What is the IUPAC name of tris(4-benzylidene-1-phenylheptadec-1-en-3-one);bis(palladium)?
The IUPAC name of tris(4-benzylidene-1-phenylheptadec-1-en-3-one);bis(palladium) (CID 173000326) is tris(4-benzylidene-1-phenylheptadec-1-en-3-one);bis(palladium).
What is the SMILES notation for tris(4-benzylidene-1-phenylheptadec-1-en-3-one);bis(palladium)?
The canonical SMILES for tris(4-benzylidene-1-phenylheptadec-1-en-3-one);bis(palladium) is CCCCCCCCCCCCCC(=Cc1ccccc1)C(=O)C=Cc1ccccc1.CCCCCCCCCCCCCC(=Cc1ccccc1)C(=O)C=Cc1ccccc1.CCCCCCCCCCCCCC(=Cc1ccccc1)C(=O)C=Cc1ccccc1.[Pd].[Pd].
What is the InChIKey of tris(4-benzylidene-1-phenylheptadec-1-en-3-one);bis(palladium)?
The InChIKey is JKUDTQQOJXKRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/3C30H40O.2Pd/c3*1-2-3-4-5-6-7-8-9-10-11-18-23-29(26-28-21-16-13-17-22-28)30(31)25-24-27-19-14-12-15-20-27;;/h3*12-17,19-22,24-26H,2-11,18,23H2,1H3;;.
What are the key properties of tris(4-benzylidene-1-phenylheptadec-1-en-3-one);bis(palladium)?
tris(4-benzylidene-1-phenylheptadec-1-en-3-one);bis(palladium) has a molecular weight of 1462.79 g/mol, XLogP of 27.16, 48 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-benzylidene-1-phenylheptadec-1-en-3-one);bis(palladium) is sourced from PubChem (CID 173000326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).