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

C60H80O2Pd — CID 87961389

IUPACbis(4-benzylidene-1-phenylheptadec-1-en-3-one);palladium
SMILESCCCCCCCCCCCCCC(=Cc1ccccc1)C(=O)C=Cc1ccccc1.CCCCCCCCCCCCCC(=Cc1ccccc1)C(=O)C=Cc1ccccc1.[Pd]
InChIInChI=1S/2C30H40O.Pd/c2*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;/h2*12-17,19-22,24-26H,2-11,18,23H2,1H3;
InChIKeyGEVKKDFSCRSSJZ-UHFFFAOYSA-N
MW939.72 g/mol
LogP18.10
Rot. Bonds32

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

bis(4-benzylidene-1-phenylheptadec-1-en-3-one);palladium (PubChem CID 87961389) has the molecular formula C60H80O2Pd and a molecular weight of 939.72 g/mol. Its IUPAC name is bis(4-benzylidene-1-phenylheptadec-1-en-3-one);palladium.

Molecular Properties

Compound Namebis(4-benzylidene-1-phenylheptadec-1-en-3-one);palladium
PubChem CID87961389
Molecular FormulaC60H80O2Pd
Molecular Weight939.72 g/mol
Exact Mass938.52
IUPAC Namebis(4-benzylidene-1-phenylheptadec-1-en-3-one);palladium
SMILESCCCCCCCCCCCCCC(=Cc1ccccc1)C(=O)C=Cc1ccccc1.CCCCCCCCCCCCCC(=Cc1ccccc1)C(=O)C=Cc1ccccc1.[Pd]
InChIInChI=1S/2C30H40O.Pd/c2*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;/h2*12-17,19-22,24-26H,2-11,18,23H2,1H3;
InChIKeyGEVKKDFSCRSSJZ-UHFFFAOYSA-N
XLogP18.10
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500939.72
LogP ≤ 518.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

tris(4-benzylidene-1-phenylheptadec-1-en-3-one);bis(palladium)
CID 173000326
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 bis(4-benzylidene-1-phenylheptadec-1-en-3-one);palladium?
The IUPAC name of bis(4-benzylidene-1-phenylheptadec-1-en-3-one);palladium (CID 87961389) is bis(4-benzylidene-1-phenylheptadec-1-en-3-one);palladium.
What is the SMILES notation for bis(4-benzylidene-1-phenylheptadec-1-en-3-one);palladium?
The canonical SMILES for bis(4-benzylidene-1-phenylheptadec-1-en-3-one);palladium is CCCCCCCCCCCCCC(=Cc1ccccc1)C(=O)C=Cc1ccccc1.CCCCCCCCCCCCCC(=Cc1ccccc1)C(=O)C=Cc1ccccc1.[Pd].
What is the InChIKey of bis(4-benzylidene-1-phenylheptadec-1-en-3-one);palladium?
The InChIKey is GEVKKDFSCRSSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H40O.Pd/c2*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;/h2*12-17,19-22,24-26H,2-11,18,23H2,1H3;.
What are the key properties of bis(4-benzylidene-1-phenylheptadec-1-en-3-one);palladium?
bis(4-benzylidene-1-phenylheptadec-1-en-3-one);palladium has a molecular weight of 939.72 g/mol, XLogP of 18.10, 32 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-benzylidene-1-phenylheptadec-1-en-3-one);palladium is sourced from PubChem (CID 87961389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).