dicyclohexyl-[2-(2-methyl-6-propan-2-yloxyphenyl)phenyl]phosphanium;methylbenzene;palladium(2+)

C35H47OPPd+2 — CID 160619038

IUPACdicyclohexyl-[2-(2-methyl-6-propan-2-yloxyphenyl)phenyl]phosphanium;methylbenzene;palladium(2+)
SMILESCc1cc[c-]cc1.Cc1cccc(OC(C)C)c1-c1ccccc1[PH+](C1CCCCC1)C1CCCCC1.[Pd+2]
InChIInChI=1S/C28H39OP.C7H7.Pd/c1-21(2)29-26-19-12-13-22(3)28(26)25-18-10-11-20-27(25)30(23-14-6-4-7-15-23)24-16-8-5-9-17-24;1-7-5-3-2-4-6-7;/h10-13,18-21,23-24H,4-9,14-17H2,1-3H3;3-6H,1H3;/q;-1;+2/p+1
InChIKeyQXFTYGDGVBZLTN-UHFFFAOYSA-O
MW621.15 g/mol
LogP9.75
Rot. Bonds6

About dicyclohexyl-[2-(2-methyl-6-propan-2-yloxyphenyl)phenyl]phosphanium;methylbenzene;palladium(2+)

dicyclohexyl-[2-(2-methyl-6-propan-2-yloxyphenyl)phenyl]phosphanium;methylbenzene;palladium(2+) (PubChem CID 160619038) has the molecular formula C35H47OPPd+2 and a molecular weight of 621.15 g/mol. Its IUPAC name is dicyclohexyl-[2-(2-methyl-6-propan-2-yloxyphenyl)phenyl]phosphanium;methylbenzene;palladium(2+).

Molecular Properties

Compound Namedicyclohexyl-[2-(2-methyl-6-propan-2-yloxyphenyl)phenyl]phosphanium;methylbenzene;palladium(2+)
PubChem CID160619038
Molecular FormulaC35H47OPPd+2
Molecular Weight621.15 g/mol
Exact Mass620.24
IUPAC Namedicyclohexyl-[2-(2-methyl-6-propan-2-yloxyphenyl)phenyl]phosphanium;methylbenzene;palladium(2+)
SMILESCc1cc[c-]cc1.Cc1cccc(OC(C)C)c1-c1ccccc1[PH+](C1CCCCC1)C1CCCCC1.[Pd+2]
InChIInChI=1S/C28H39OP.C7H7.Pd/c1-21(2)29-26-19-12-13-22(3)28(26)25-18-10-11-20-27(25)30(23-14-6-4-7-15-23)24-16-8-5-9-17-24;1-7-5-3-2-4-6-7;/h10-13,18-21,23-24H,4-9,14-17H2,1-3H3;3-6H,1H3;/q;-1;+2/p+1
InChIKeyQXFTYGDGVBZLTN-UHFFFAOYSA-O
XLogP9.75
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.15
LogP ≤ 59.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

dicyclohexyl-[2-[2-(dimethylamino)phenyl]phenyl]phosphanium;dicyclohexyl-[2-(2-methyl-6-propan-2-yloxyphenyl)phenyl]phosphane;dicyclohexyl-[2-(2-methyl-6-propan-2-yloxyphenyl)phenyl]phosphanium;2-(2-dicyclohexylphosphanylphenyl)-N,N-dimethylaniline;methane;methanesulfonic acid;bis(palladium(2+));bis(2-phenylaniline)
CID 158728851
cyclohexylcyclohexane;[2-[2,6-di(propan-2-yloxy)phenyl]phenyl]phosphane
CID 175023032
dicyclohexyl-[2-(2,6-dimethoxyphenyl)phenyl]phosphane;dicyclohexyl-[2-[2,6-di(propan-2-yloxy)phenyl]phenyl]phosphane;1,3-dimethoxy-2-(2-methylphenyl)benzene
CID 158459712
but-2-enyl-dicyclohexyl-[2-[2,6-di(propan-2-yloxy)phenyl]phenyl]phosphanium;palladium(2+)
CID 175965117
[2,6-bis[2,6-di(propan-2-yloxy)phenyl]phenyl]-tert-butyl-cyclohexylphosphane
CID 170566802
2-[2-(dicyclohexylmethyl)phenyl]-1,3-dimethylbenzene
CID 140874285
2-methyl-3-(2-propan-2-yloxyphenyl)aniline
CID 107626705
1-(2-methyl-6-propan-2-yloxyphenyl)cyclopentane-1-carboxylic acid
CID 117410510
2-[2-[1-[cyclohexyl-[2-[2,6-di(propan-2-yloxy)phenyl]phenyl]phosphanyl]cyclohexyl]phenyl]aniline
CID 175922901
1-methyl-2-propan-2-yloxybenzene;trichlororuthenium
CID 175208112
dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonic acid;palladium(2+);(2-phenylphenyl)azanide
CID 175696946
dicyclohexyl-[2-propan-2-yloxy-6-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonic acid;methyl-(2-phenylphenyl)azanide;palladium(2+)
CID 171922511

Frequently Asked Questions

What is the IUPAC name of dicyclohexyl-[2-(2-methyl-6-propan-2-yloxyphenyl)phenyl]phosphanium;methylbenzene;palladium(2+)?
The IUPAC name of dicyclohexyl-[2-(2-methyl-6-propan-2-yloxyphenyl)phenyl]phosphanium;methylbenzene;palladium(2+) (CID 160619038) is dicyclohexyl-[2-(2-methyl-6-propan-2-yloxyphenyl)phenyl]phosphanium;methylbenzene;palladium(2+).
What is the SMILES notation for dicyclohexyl-[2-(2-methyl-6-propan-2-yloxyphenyl)phenyl]phosphanium;methylbenzene;palladium(2+)?
The canonical SMILES for dicyclohexyl-[2-(2-methyl-6-propan-2-yloxyphenyl)phenyl]phosphanium;methylbenzene;palladium(2+) is Cc1cc[c-]cc1.Cc1cccc(OC(C)C)c1-c1ccccc1[PH+](C1CCCCC1)C1CCCCC1.[Pd+2].
What is the InChIKey of dicyclohexyl-[2-(2-methyl-6-propan-2-yloxyphenyl)phenyl]phosphanium;methylbenzene;palladium(2+)?
The InChIKey is QXFTYGDGVBZLTN-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H39OP.C7H7.Pd/c1-21(2)29-26-19-12-13-22(3)28(26)25-18-10-11-20-27(25)30(23-14-6-4-7-15-23)24-16-8-5-9-17-24;1-7-5-3-2-4-6-7;/h10-13,18-21,23-24H,4-9,14-17H2,1-3H3;3-6H,1H3;/q;-1;+2/p+1.
What are the key properties of dicyclohexyl-[2-(2-methyl-6-propan-2-yloxyphenyl)phenyl]phosphanium;methylbenzene;palladium(2+)?
dicyclohexyl-[2-(2-methyl-6-propan-2-yloxyphenyl)phenyl]phosphanium;methylbenzene;palladium(2+) has a molecular weight of 621.15 g/mol, XLogP of 9.75, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclohexyl-[2-(2-methyl-6-propan-2-yloxyphenyl)phenyl]phosphanium;methylbenzene;palladium(2+) is sourced from PubChem (CID 160619038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).