acetonitrile;2-N,3-N-bis(2,6-dimethylphenyl)butane-2,3-diimine;carbanide;palladium

C23H30N3Pd- — CID 59114907

IUPACacetonitrile;2-N,3-N-bis(2,6-dimethylphenyl)butane-2,3-diimine;carbanide;palladium
SMILESCC#N.CC(=N\c1c(C)cccc1C)/C(C)=N/c1c(C)cccc1C.[CH3-].[Pd]
InChIInChI=1S/C20H24N2.C2H3N.CH3.Pd/c1-13-9-7-10-14(2)19(13)21-17(5)18(6)22-20-15(3)11-8-12-16(20)4;1-2-3;;/h7-12H,1-6H3;1H3;1H3;/q;;-1;/b21-17+,22-18+;;;
InChIKeyKNFKWHIKSRKIPT-GMLGPFLOSA-N
MW454.93 g/mol
LogP6.78
Rot. Bonds3

About acetonitrile;2-N,3-N-bis(2,6-dimethylphenyl)butane-2,3-diimine;carbanide;palladium

acetonitrile;2-N,3-N-bis(2,6-dimethylphenyl)butane-2,3-diimine;carbanide;palladium (PubChem CID 59114907) has the molecular formula C23H30N3Pd- and a molecular weight of 454.93 g/mol. Its IUPAC name is acetonitrile;2-N,3-N-bis(2,6-dimethylphenyl)butane-2,3-diimine;carbanide;palladium.

Molecular Properties

Compound Nameacetonitrile;2-N,3-N-bis(2,6-dimethylphenyl)butane-2,3-diimine;carbanide;palladium
PubChem CID59114907
Molecular FormulaC23H30N3Pd-
Molecular Weight454.93 g/mol
Exact Mass454.15
IUPAC Nameacetonitrile;2-N,3-N-bis(2,6-dimethylphenyl)butane-2,3-diimine;carbanide;palladium
SMILESCC#N.CC(=N\c1c(C)cccc1C)/C(C)=N/c1c(C)cccc1C.[CH3-].[Pd]
InChIInChI=1S/C20H24N2.C2H3N.CH3.Pd/c1-13-9-7-10-14(2)19(13)21-17(5)18(6)22-20-15(3)11-8-12-16(20)4;1-2-3;;/h7-12H,1-6H3;1H3;1H3;/q;;-1;/b21-17+,22-18+;;;
InChIKeyKNFKWHIKSRKIPT-GMLGPFLOSA-N
XLogP6.78
TPSA48.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.93
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of acetonitrile;2-N,3-N-bis(2,6-dimethylphenyl)butane-2,3-diimine;carbanide;palladium?
The IUPAC name of acetonitrile;2-N,3-N-bis(2,6-dimethylphenyl)butane-2,3-diimine;carbanide;palladium (CID 59114907) is acetonitrile;2-N,3-N-bis(2,6-dimethylphenyl)butane-2,3-diimine;carbanide;palladium.
What is the SMILES notation for acetonitrile;2-N,3-N-bis(2,6-dimethylphenyl)butane-2,3-diimine;carbanide;palladium?
The canonical SMILES for acetonitrile;2-N,3-N-bis(2,6-dimethylphenyl)butane-2,3-diimine;carbanide;palladium is CC#N.CC(=N\c1c(C)cccc1C)/C(C)=N/c1c(C)cccc1C.[CH3-].[Pd].
What is the InChIKey of acetonitrile;2-N,3-N-bis(2,6-dimethylphenyl)butane-2,3-diimine;carbanide;palladium?
The InChIKey is KNFKWHIKSRKIPT-GMLGPFLOSA-N. The full InChI is InChI=1S/C20H24N2.C2H3N.CH3.Pd/c1-13-9-7-10-14(2)19(13)21-17(5)18(6)22-20-15(3)11-8-12-16(20)4;1-2-3;;/h7-12H,1-6H3;1H3;1H3;/q;;-1;/b21-17+,22-18+;;;.
What are the key properties of acetonitrile;2-N,3-N-bis(2,6-dimethylphenyl)butane-2,3-diimine;carbanide;palladium?
acetonitrile;2-N,3-N-bis(2,6-dimethylphenyl)butane-2,3-diimine;carbanide;palladium has a molecular weight of 454.93 g/mol, XLogP of 6.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;2-N,3-N-bis(2,6-dimethylphenyl)butane-2,3-diimine;carbanide;palladium is sourced from PubChem (CID 59114907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).