dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonic acid;palladium(2+);(2-phenylphenyl)azanide

C46H63NO3PPdS+ — CID 175696946

IUPACdicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonic acid;palladium(2+);(2-phenylphenyl)azanide
SMILESCC(C)c1cc(C(C)C)c(-c2ccccc2[PH+](C2CCCCC2)C2CCCCC2)c(C(C)C)c1.CS(=O)(=O)O.[NH-]c1ccccc1-c1[c-]cccc1.[Pd+2]
InChIInChI=1S/C33H49P.C12H9N.CH4O3S.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;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-5(2,3)4;/h13-14,19-25,27-28H,7-12,15-18H2,1-6H3;1-6,8-9,13H;1H3,(H,2,3,4);/q;-2;;+2/p+1
InChIKeyVXKANHUGMZCOIM-UHFFFAOYSA-O
MW847.48 g/mol
LogP13.57
Rot. Bonds8

About dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonic acid;palladium(2+);(2-phenylphenyl)azanide

dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonic acid;palladium(2+);(2-phenylphenyl)azanide (PubChem CID 175696946) has the molecular formula C46H63NO3PPdS+ and a molecular weight of 847.48 g/mol. Its IUPAC name is dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonic acid;palladium(2+);(2-phenylphenyl)azanide.

Molecular Properties

Compound Namedicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonic acid;palladium(2+);(2-phenylphenyl)azanide
PubChem CID175696946
Molecular FormulaC46H63NO3PPdS+
Molecular Weight847.48 g/mol
Exact Mass846.33
IUPAC Namedicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonic acid;palladium(2+);(2-phenylphenyl)azanide
SMILESCC(C)c1cc(C(C)C)c(-c2ccccc2[PH+](C2CCCCC2)C2CCCCC2)c(C(C)C)c1.CS(=O)(=O)O.[NH-]c1ccccc1-c1[c-]cccc1.[Pd+2]
InChIInChI=1S/C33H49P.C12H9N.CH4O3S.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;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-5(2,3)4;/h13-14,19-25,27-28H,7-12,15-18H2,1-6H3;1-6,8-9,13H;1H3,(H,2,3,4);/q;-2;;+2/p+1
InChIKeyVXKANHUGMZCOIM-UHFFFAOYSA-O
XLogP13.57
TPSA78.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.48
LogP ≤ 513.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonic acid;palladium(2+);(2-phenylphenyl)azanide?
The IUPAC name of dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonic acid;palladium(2+);(2-phenylphenyl)azanide (CID 175696946) is dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonic acid;palladium(2+);(2-phenylphenyl)azanide.
What is the SMILES notation for dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonic acid;palladium(2+);(2-phenylphenyl)azanide?
The canonical SMILES for dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonic acid;palladium(2+);(2-phenylphenyl)azanide is CC(C)c1cc(C(C)C)c(-c2ccccc2[PH+](C2CCCCC2)C2CCCCC2)c(C(C)C)c1.CS(=O)(=O)O.[NH-]c1ccccc1-c1[c-]cccc1.[Pd+2].
What is the InChIKey of dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonic acid;palladium(2+);(2-phenylphenyl)azanide?
The InChIKey is VXKANHUGMZCOIM-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H49P.C12H9N.CH4O3S.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;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-5(2,3)4;/h13-14,19-25,27-28H,7-12,15-18H2,1-6H3;1-6,8-9,13H;1H3,(H,2,3,4);/q;-2;;+2/p+1.
What are the key properties of dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonic acid;palladium(2+);(2-phenylphenyl)azanide?
dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonic acid;palladium(2+);(2-phenylphenyl)azanide has a molecular weight of 847.48 g/mol, XLogP of 13.57, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonic acid;palladium(2+);(2-phenylphenyl)azanide is sourced from PubChem (CID 175696946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).