acetic acid;dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;palladium

C37H57O4PPd — CID 139233880

IUPACacetic acid;dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;palladium
SMILESCC(=O)O.CC(=O)O.CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1.[Pd]
InChIInChI=1S/C33H49P.2C2H4O2.Pd/c1-23(2)26-21-30(24(3)4)33(31(22-26)25(5)6)29-19-13-14-20-32(29)34(27-15-9-7-10-16-27)28-17-11-8-12-18-28;2*1-2(3)4;/h13-14,19-25,27-28H,7-12,15-18H2,1-6H3;2*1H3,(H,3,4);
InChIKeyARIPMRVPOPOWOM-UHFFFAOYSA-N
MW703.25 g/mol
LogP10.68
Rot. Bonds7

About acetic acid;dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;palladium

acetic acid;dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;palladium (PubChem CID 139233880) has the molecular formula C37H57O4PPd and a molecular weight of 703.25 g/mol. Its IUPAC name is acetic acid;dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;palladium.

Molecular Properties

Compound Nameacetic acid;dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;palladium
PubChem CID139233880
Molecular FormulaC37H57O4PPd
Molecular Weight703.25 g/mol
Exact Mass702.30
IUPAC Nameacetic acid;dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;palladium
SMILESCC(=O)O.CC(=O)O.CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1.[Pd]
InChIInChI=1S/C33H49P.2C2H4O2.Pd/c1-23(2)26-21-30(24(3)4)33(31(22-26)25(5)6)29-19-13-14-20-32(29)34(27-15-9-7-10-16-27)28-17-11-8-12-18-28;2*1-2(3)4;/h13-14,19-25,27-28H,7-12,15-18H2,1-6H3;2*1H3,(H,3,4);
InChIKeyARIPMRVPOPOWOM-UHFFFAOYSA-N
XLogP10.68
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.25
LogP ≤ 510.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;palladium(2+);diacetate
CID 86647063
dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;ethane
CID 121225630
dicyclohexyl-[2-[2-methyl-4,6-di(propan-2-yl)phenyl]phenyl]phosphane
CID 70670127
dicyclohexyl-[2-(2,6-dimethoxyphenyl)phenyl]phosphane;dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane
CID 174903912
2-(2-dicyclohexylphosphanylphenyl)-N,N-dimethylaniline;dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane
CID 158497160
acetic acid;dicyclohexyl-(2-phenylphenyl)phosphane;palladium
CID 87149866
ditert-butyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;dicyclohexyl-(2-methyl-3-phenylphenyl)phosphane
CID 87094403
dicyclohexyl-[2-[4-(3-methylphenyl)-2,6-di(propan-2-yl)phenyl]phenyl]phosphane
CID 166514604
1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-1-ium-2-ide;bis(dichloromethane);dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;palladium(2+);dichloride
CID 139159297
[2,6-bis[2,4,6-tri(propan-2-yl)phenyl]phenyl]-tert-butyl-cyclohexylphosphane
CID 156775465
dicyclohexyl-[2-(2,6-dimethylphenyl)phenyl]phosphane;[3-dicyclohexylphosphanyl-4-methyl-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]methanol;[2-(2-dicyclohexylphosphanylphenyl)-3-methylphenyl]methanol;bis(N-methyl-1-[2-(2-methylphenyl)phenyl]methanamine);bis(2-(2-methylphenyl)-1,3,5-tri(propan-2-yl)benzene)
CID 157287039
(R)-N-[(R)-(2-dicyclohexylphosphanylphenyl)-[2,4,6-tri(propan-2-yl)phenyl]methyl]-N,2-dimethylpropane-2-sulfinamide
CID 156620899

Frequently Asked Questions

What is the IUPAC name of acetic acid;dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;palladium?
The IUPAC name of acetic acid;dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;palladium (CID 139233880) is acetic acid;dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;palladium.
What is the SMILES notation for acetic acid;dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;palladium?
The canonical SMILES for acetic acid;dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;palladium is CC(=O)O.CC(=O)O.CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1.[Pd].
What is the InChIKey of acetic acid;dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;palladium?
The InChIKey is ARIPMRVPOPOWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49P.2C2H4O2.Pd/c1-23(2)26-21-30(24(3)4)33(31(22-26)25(5)6)29-19-13-14-20-32(29)34(27-15-9-7-10-16-27)28-17-11-8-12-18-28;2*1-2(3)4;/h13-14,19-25,27-28H,7-12,15-18H2,1-6H3;2*1H3,(H,3,4);.
What are the key properties of acetic acid;dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;palladium?
acetic acid;dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;palladium has a molecular weight of 703.25 g/mol, XLogP of 10.68, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;palladium is sourced from PubChem (CID 139233880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).