bis[1,3-bis(5-methyl-2-propan-2-ylcyclohexyl)imidazol-2-ylidene]palladium

C46H80N4Pd — CID 22924729

IUPACbis[1,3-bis(5-methyl-2-propan-2-ylcyclohexyl)imidazol-2-ylidene]palladium
SMILESCC1CCC(C(C)C)C(n2ccn(C3CC(C)CCC3C(C)C)c2=[Pd]=c2n(C3CC(C)CCC3C(C)C)ccn2C2CC(C)CCC2C(C)C)C1
InChIInChI=1S/2C23H40N2.Pd/c2*1-16(2)20-9-7-18(5)13-22(20)24-11-12-25(15-24)23-14-19(6)8-10-21(23)17(3)4;/h2*11-12,16-23H,7-10,13-14H2,1-6H3;
InChIKeyLLGQYHSPCKWZJL-UHFFFAOYSA-N
MW795.59 g/mol
LogP13.27
Rot. Bonds8

About bis[1,3-bis(5-methyl-2-propan-2-ylcyclohexyl)imidazol-2-ylidene]palladium

bis[1,3-bis(5-methyl-2-propan-2-ylcyclohexyl)imidazol-2-ylidene]palladium (PubChem CID 22924729) has the molecular formula C46H80N4Pd and a molecular weight of 795.59 g/mol. Its IUPAC name is bis[1,3-bis(5-methyl-2-propan-2-ylcyclohexyl)imidazol-2-ylidene]palladium.

Molecular Properties

Compound Namebis[1,3-bis(5-methyl-2-propan-2-ylcyclohexyl)imidazol-2-ylidene]palladium
PubChem CID22924729
Molecular FormulaC46H80N4Pd
Molecular Weight795.59 g/mol
Exact Mass794.54
IUPAC Namebis[1,3-bis(5-methyl-2-propan-2-ylcyclohexyl)imidazol-2-ylidene]palladium
SMILESCC1CCC(C(C)C)C(n2ccn(C3CC(C)CCC3C(C)C)c2=[Pd]=c2n(C3CC(C)CCC3C(C)C)ccn2C2CC(C)CCC2C(C)C)C1
InChIInChI=1S/2C23H40N2.Pd/c2*1-16(2)20-9-7-18(5)13-22(20)24-11-12-25(15-24)23-14-19(6)8-10-21(23)17(3)4;/h2*11-12,16-23H,7-10,13-14H2,1-6H3;
InChIKeyLLGQYHSPCKWZJL-UHFFFAOYSA-N
XLogP13.27
TPSA19.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.59
LogP ≤ 513.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze bis[1,3-bis(5-methyl-2-propan-2-ylcyclohexyl)imidazol-2-ylidene]palladium with MolForge

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Related Compounds

1,2-bis(5-methyl-2-propan-2-ylcyclohexyl)-3-propylimidazol-3-ium
CID 22621487
(2S)-4-methyl-1,2-di(propan-2-yl)cyclohexane
CID 169042978
N-methyl-1-(5-methyl-2-propan-2-ylcyclohexyl)pyrrolidin-3-amine
CID 115300000
(1S,2R,4R)-2-cyclopenta-2,4-dien-1-yl-4-methyl-1-propan-2-ylcyclohexane
CID 15360728
3,5-dimethyl-1-(5-methyl-2-propan-2-ylcyclohexyl)piperazine
CID 63863678
CID 66630118
CID 66630118
(1S,2S,4R)-4-methyl-2-[[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]diselanyl]-1-propan-2-ylcyclohexane
CID 11843401
hypochlorous acid;5-methyl-2-propan-2-ylcyclohexan-1-ol
CID 174568794
(1S,2R,4R)-4-methyl-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]diselanyl]-1-propan-2-ylcyclohexane
CID 11843260
1-[(1S)-5-methyl-2-propan-2-ylcyclohexyl]-5-oxopyrrolidine-2-carboxylic acid
CID 67695607
dimethyl-bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]stannane
CID 177420575
(1S,2S,4R)-4-methyl-2-propan-2-ylcyclohexan-1-ol
CID 15605903

Frequently Asked Questions

What is the IUPAC name of bis[1,3-bis(5-methyl-2-propan-2-ylcyclohexyl)imidazol-2-ylidene]palladium?
The IUPAC name of bis[1,3-bis(5-methyl-2-propan-2-ylcyclohexyl)imidazol-2-ylidene]palladium (CID 22924729) is bis[1,3-bis(5-methyl-2-propan-2-ylcyclohexyl)imidazol-2-ylidene]palladium.
What is the SMILES notation for bis[1,3-bis(5-methyl-2-propan-2-ylcyclohexyl)imidazol-2-ylidene]palladium?
The canonical SMILES for bis[1,3-bis(5-methyl-2-propan-2-ylcyclohexyl)imidazol-2-ylidene]palladium is CC1CCC(C(C)C)C(n2ccn(C3CC(C)CCC3C(C)C)c2=[Pd]=c2n(C3CC(C)CCC3C(C)C)ccn2C2CC(C)CCC2C(C)C)C1.
What is the InChIKey of bis[1,3-bis(5-methyl-2-propan-2-ylcyclohexyl)imidazol-2-ylidene]palladium?
The InChIKey is LLGQYHSPCKWZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H40N2.Pd/c2*1-16(2)20-9-7-18(5)13-22(20)24-11-12-25(15-24)23-14-19(6)8-10-21(23)17(3)4;/h2*11-12,16-23H,7-10,13-14H2,1-6H3;.
What are the key properties of bis[1,3-bis(5-methyl-2-propan-2-ylcyclohexyl)imidazol-2-ylidene]palladium?
bis[1,3-bis(5-methyl-2-propan-2-ylcyclohexyl)imidazol-2-ylidene]palladium has a molecular weight of 795.59 g/mol, XLogP of 13.27, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1,3-bis(5-methyl-2-propan-2-ylcyclohexyl)imidazol-2-ylidene]palladium is sourced from PubChem (CID 22924729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).