acetic acid;1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;palladium

C25H33N2O4Pd- — CID 138962273

IUPACacetic acid;1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;palladium
SMILESCC(=O)O.CC(=O)O.Cc1cc(C)c(N2C=CN(c3c(C)cc(C)cc3C)[CH-]2)c(C)c1.[Pd]
InChIInChI=1S/C21H25N2.2C2H4O2.Pd/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;2*1-2(3)4;/h7-13H,1-6H3;2*1H3,(H,3,4);/q-1;;;
InChIKeyKUPUDKGMEMTHPT-UHFFFAOYSA-N
MW531.97 g/mol
LogP5.63
Rot. Bonds2

About acetic acid;1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;palladium

acetic acid;1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;palladium (PubChem CID 138962273) has the molecular formula C25H33N2O4Pd- and a molecular weight of 531.97 g/mol. Its IUPAC name is acetic acid;1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;palladium.

Molecular Properties

Compound Nameacetic acid;1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;palladium
PubChem CID138962273
Molecular FormulaC25H33N2O4Pd-
Molecular Weight531.97 g/mol
Exact Mass531.15
IUPAC Nameacetic acid;1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;palladium
SMILESCC(=O)O.CC(=O)O.Cc1cc(C)c(N2C=CN(c3c(C)cc(C)cc3C)[CH-]2)c(C)c1.[Pd]
InChIInChI=1S/C21H25N2.2C2H4O2.Pd/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;2*1-2(3)4;/h7-13H,1-6H3;2*1H3,(H,3,4);/q-1;;;
InChIKeyKUPUDKGMEMTHPT-UHFFFAOYSA-N
XLogP5.63
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.97
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetic acid;1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;palladium?
The IUPAC name of acetic acid;1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;palladium (CID 138962273) is acetic acid;1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;palladium.
What is the SMILES notation for acetic acid;1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;palladium?
The canonical SMILES for acetic acid;1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;palladium is CC(=O)O.CC(=O)O.Cc1cc(C)c(N2C=CN(c3c(C)cc(C)cc3C)[CH-]2)c(C)c1.[Pd].
What is the InChIKey of acetic acid;1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;palladium?
The InChIKey is KUPUDKGMEMTHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N2.2C2H4O2.Pd/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;2*1-2(3)4;/h7-13H,1-6H3;2*1H3,(H,3,4);/q-1;;;.
What are the key properties of acetic acid;1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;palladium?
acetic acid;1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;palladium has a molecular weight of 531.97 g/mol, XLogP of 5.63, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;palladium is sourced from PubChem (CID 138962273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).