2-N,3-N-bis[4-fluoro-2-(1-phenylethyl)phenyl]butane-2,3-diimine;ethane;palladium(2+)

C34H35F2N2Pd+ — CID 139240473

IUPAC2-N,3-N-bis[4-fluoro-2-(1-phenylethyl)phenyl]butane-2,3-diimine;ethane;palladium(2+)
SMILESCC(=N\c1ccc(F)cc1C(C)c1ccccc1)/C(C)=N/c1ccc(F)cc1C(C)c1ccccc1.[CH2-]C.[Pd+2]
InChIInChI=1S/C32H30F2N2.C2H5.Pd/c1-21(25-11-7-5-8-12-25)29-19-27(33)15-17-31(29)35-23(3)24(4)36-32-18-16-28(34)20-30(32)22(2)26-13-9-6-10-14-26;1-2;/h5-22H,1-4H3;1H2,2H3;/q;-1;+2/b35-23+,36-24+;;
InChIKeyHUUGNGJNFKFSLF-GLGPYLFJSA-N
MW616.08 g/mol
LogP9.99
Rot. Bonds7

About 2-N,3-N-bis[4-fluoro-2-(1-phenylethyl)phenyl]butane-2,3-diimine;ethane;palladium(2+)

2-N,3-N-bis[4-fluoro-2-(1-phenylethyl)phenyl]butane-2,3-diimine;ethane;palladium(2+) (PubChem CID 139240473) has the molecular formula C34H35F2N2Pd+ and a molecular weight of 616.08 g/mol. Its IUPAC name is 2-N,3-N-bis[4-fluoro-2-(1-phenylethyl)phenyl]butane-2,3-diimine;ethane;palladium(2+).

Molecular Properties

Compound Name2-N,3-N-bis[4-fluoro-2-(1-phenylethyl)phenyl]butane-2,3-diimine;ethane;palladium(2+)
PubChem CID139240473
Molecular FormulaC34H35F2N2Pd+
Molecular Weight616.08 g/mol
Exact Mass615.18
IUPAC Name2-N,3-N-bis[4-fluoro-2-(1-phenylethyl)phenyl]butane-2,3-diimine;ethane;palladium(2+)
SMILESCC(=N\c1ccc(F)cc1C(C)c1ccccc1)/C(C)=N/c1ccc(F)cc1C(C)c1ccccc1.[CH2-]C.[Pd+2]
InChIInChI=1S/C32H30F2N2.C2H5.Pd/c1-21(25-11-7-5-8-12-25)29-19-27(33)15-17-31(29)35-23(3)24(4)36-32-18-16-28(34)20-30(32)22(2)26-13-9-6-10-14-26;1-2;/h5-22H,1-4H3;1H2,2H3;/q;-1;+2/b35-23+,36-24+;;
InChIKeyHUUGNGJNFKFSLF-GLGPYLFJSA-N
XLogP9.99
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.08
LogP ≤ 59.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-N,3-N-bis[4-methyl-2-(1-phenylethyl)phenyl]butane-2,3-diimine;dichloropalladium
CID 139240981
4-fluoro-2-(1-phenylethyl)phenol
CID 83382544
ethene;1-fluoro-4-(1-phenylethyl)benzene
CID 144850475
N-[4-fluoro-2-(4-methylidenehexan-2-yl)phenyl]propan-2-imine
CID 134527108
2-N,3-N-bis(2-propan-2-ylphenyl)butane-2,3-diimine;carbanide;nickel(2+)
CID 59919412
1-(2-chloro-5-fluorophenyl)-2-phenylpropan-1-ol
CID 105393869
4-fluoro-2-[1-[[(1R)-1-phenylethyl]amino]ethyl]phenol
CID 81350470
1-phenylethylbenzene
CID 11918
1-phenylethylbenzene
CID 142851428
4-[4-hydroxy-2,6-bis(1-phenylethyl)phenyl]-3,5-bis(1-phenylethyl)phenol
CID 70559392
4-fluoro-2-[hydroxy(phenyl)methyl]phenol
CID 83392868
cumene;2,4-difluoro-1-propan-2-ylbenzene
CID 156717467

Frequently Asked Questions

What is the IUPAC name of 2-N,3-N-bis[4-fluoro-2-(1-phenylethyl)phenyl]butane-2,3-diimine;ethane;palladium(2+)?
The IUPAC name of 2-N,3-N-bis[4-fluoro-2-(1-phenylethyl)phenyl]butane-2,3-diimine;ethane;palladium(2+) (CID 139240473) is 2-N,3-N-bis[4-fluoro-2-(1-phenylethyl)phenyl]butane-2,3-diimine;ethane;palladium(2+).
What is the SMILES notation for 2-N,3-N-bis[4-fluoro-2-(1-phenylethyl)phenyl]butane-2,3-diimine;ethane;palladium(2+)?
The canonical SMILES for 2-N,3-N-bis[4-fluoro-2-(1-phenylethyl)phenyl]butane-2,3-diimine;ethane;palladium(2+) is CC(=N\c1ccc(F)cc1C(C)c1ccccc1)/C(C)=N/c1ccc(F)cc1C(C)c1ccccc1.[CH2-]C.[Pd+2].
What is the InChIKey of 2-N,3-N-bis[4-fluoro-2-(1-phenylethyl)phenyl]butane-2,3-diimine;ethane;palladium(2+)?
The InChIKey is HUUGNGJNFKFSLF-GLGPYLFJSA-N. The full InChI is InChI=1S/C32H30F2N2.C2H5.Pd/c1-21(25-11-7-5-8-12-25)29-19-27(33)15-17-31(29)35-23(3)24(4)36-32-18-16-28(34)20-30(32)22(2)26-13-9-6-10-14-26;1-2;/h5-22H,1-4H3;1H2,2H3;/q;-1;+2/b35-23+,36-24+;;.
What are the key properties of 2-N,3-N-bis[4-fluoro-2-(1-phenylethyl)phenyl]butane-2,3-diimine;ethane;palladium(2+)?
2-N,3-N-bis[4-fluoro-2-(1-phenylethyl)phenyl]butane-2,3-diimine;ethane;palladium(2+) has a molecular weight of 616.08 g/mol, XLogP of 9.99, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,3-N-bis[4-fluoro-2-(1-phenylethyl)phenyl]butane-2,3-diimine;ethane;palladium(2+) is sourced from PubChem (CID 139240473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).