ditert-butyl-[2,3,4,5-tetramethyl-6-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonate;palladium(2+);(2-phenylphenyl)azanide

C46H66NO3PPdS — CID 172908360

IUPACditert-butyl-[2,3,4,5-tetramethyl-6-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonate;palladium(2+);(2-phenylphenyl)azanide
SMILESCS(=O)(=O)[O-].Cc1c(C)c(C)c([PH+](C(C)(C)C)C(C)(C)C)c(-c2c(C(C)C)cc(C(C)C)cc2C(C)C)c1C.[NH-]c1ccccc1-c1[c-]cccc1.[Pd+2]
InChIInChI=1S/C33H53P.C12H9N.CH4O3S.Pd/c1-19(2)26-17-27(20(3)4)30(28(18-26)21(5)6)29-24(9)22(7)23(8)25(10)31(29)34(32(11,12)13)33(14,15)16;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-5(2,3)4;/h17-21H,1-16H3;1-6,8-9,13H;1H3,(H,2,3,4);/q;-2;;+2
InChIKeyJMEGCNBORPOUMP-UHFFFAOYSA-N
MW850.50 g/mol
LogP13.39
Rot. Bonds6

About ditert-butyl-[2,3,4,5-tetramethyl-6-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonate;palladium(2+);(2-phenylphenyl)azanide

ditert-butyl-[2,3,4,5-tetramethyl-6-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonate;palladium(2+);(2-phenylphenyl)azanide (PubChem CID 172908360) has the molecular formula C46H66NO3PPdS and a molecular weight of 850.50 g/mol. Its IUPAC name is ditert-butyl-[2,3,4,5-tetramethyl-6-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonate;palladium(2+);(2-phenylphenyl)azanide.

Molecular Properties

Compound Nameditert-butyl-[2,3,4,5-tetramethyl-6-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonate;palladium(2+);(2-phenylphenyl)azanide
PubChem CID172908360
Molecular FormulaC46H66NO3PPdS
Molecular Weight850.50 g/mol
Exact Mass849.35
IUPAC Nameditert-butyl-[2,3,4,5-tetramethyl-6-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonate;palladium(2+);(2-phenylphenyl)azanide
SMILESCS(=O)(=O)[O-].Cc1c(C)c(C)c([PH+](C(C)(C)C)C(C)(C)C)c(-c2c(C(C)C)cc(C(C)C)cc2C(C)C)c1C.[NH-]c1ccccc1-c1[c-]cccc1.[Pd+2]
InChIInChI=1S/C33H53P.C12H9N.CH4O3S.Pd/c1-19(2)26-17-27(20(3)4)30(28(18-26)21(5)6)29-24(9)22(7)23(8)25(10)31(29)34(32(11,12)13)33(14,15)16;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-5(2,3)4;/h17-21H,1-16H3;1-6,8-9,13H;1H3,(H,2,3,4);/q;-2;;+2
InChIKeyJMEGCNBORPOUMP-UHFFFAOYSA-N
XLogP13.39
TPSA81.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.50
LogP ≤ 513.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 ditert-butyl-[2,3,4,5-tetramethyl-6-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonate;palladium(2+);(2-phenylphenyl)azanide?
The IUPAC name of ditert-butyl-[2,3,4,5-tetramethyl-6-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonate;palladium(2+);(2-phenylphenyl)azanide (CID 172908360) is ditert-butyl-[2,3,4,5-tetramethyl-6-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonate;palladium(2+);(2-phenylphenyl)azanide.
What is the SMILES notation for ditert-butyl-[2,3,4,5-tetramethyl-6-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonate;palladium(2+);(2-phenylphenyl)azanide?
The canonical SMILES for ditert-butyl-[2,3,4,5-tetramethyl-6-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonate;palladium(2+);(2-phenylphenyl)azanide is CS(=O)(=O)[O-].Cc1c(C)c(C)c([PH+](C(C)(C)C)C(C)(C)C)c(-c2c(C(C)C)cc(C(C)C)cc2C(C)C)c1C.[NH-]c1ccccc1-c1[c-]cccc1.[Pd+2].
What is the InChIKey of ditert-butyl-[2,3,4,5-tetramethyl-6-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonate;palladium(2+);(2-phenylphenyl)azanide?
The InChIKey is JMEGCNBORPOUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H53P.C12H9N.CH4O3S.Pd/c1-19(2)26-17-27(20(3)4)30(28(18-26)21(5)6)29-24(9)22(7)23(8)25(10)31(29)34(32(11,12)13)33(14,15)16;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-5(2,3)4;/h17-21H,1-16H3;1-6,8-9,13H;1H3,(H,2,3,4);/q;-2;;+2.
What are the key properties of ditert-butyl-[2,3,4,5-tetramethyl-6-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonate;palladium(2+);(2-phenylphenyl)azanide?
ditert-butyl-[2,3,4,5-tetramethyl-6-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonate;palladium(2+);(2-phenylphenyl)azanide has a molecular weight of 850.50 g/mol, XLogP of 13.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl-[2,3,4,5-tetramethyl-6-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonate;palladium(2+);(2-phenylphenyl)azanide is sourced from PubChem (CID 172908360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).