(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane;methanesulfonate;N-methyl-2-phenylaniline;palladium(2+)

C53H47NO4P2PdS — CID 121237590

IUPAC(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane;methanesulfonate;N-methyl-2-phenylaniline;palladium(2+)
SMILESCC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21.CNc1ccccc1-c1[c-]cccc1.CS(=O)(=O)[O-].[Pd+2]
InChIInChI=1S/C39H32OP2.C13H12N.CH4O3S.Pd/c1-39(2)33-25-15-27-35(41(29-17-7-3-8-18-29)30-19-9-4-10-20-30)37(33)40-38-34(39)26-16-28-36(38)42(31-21-11-5-12-22-31)32-23-13-6-14-24-32;1-14-13-10-6-5-9-12(13)11-7-3-2-4-8-11;1-5(2,3)4;/h3-28H,1-2H3;2-7,9-10,14H,1H3;1H3,(H,2,3,4);/q;-1;;+2/p-1
InChIKeyFVAYNLBOLDFXIV-UHFFFAOYSA-M
MW962.40 g/mol
LogP9.99
Rot. Bonds8

About (5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane;methanesulfonate;N-methyl-2-phenylaniline;palladium(2+)

(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane;methanesulfonate;N-methyl-2-phenylaniline;palladium(2+) (PubChem CID 121237590) has the molecular formula C53H47NO4P2PdS and a molecular weight of 962.40 g/mol. Its IUPAC name is (5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane;methanesulfonate;N-methyl-2-phenylaniline;palladium(2+).

Molecular Properties

Compound Name(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane;methanesulfonate;N-methyl-2-phenylaniline;palladium(2+)
PubChem CID121237590
Molecular FormulaC53H47NO4P2PdS
Molecular Weight962.40 g/mol
Exact Mass961.17
IUPAC Name(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane;methanesulfonate;N-methyl-2-phenylaniline;palladium(2+)
SMILESCC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21.CNc1ccccc1-c1[c-]cccc1.CS(=O)(=O)[O-].[Pd+2]
InChIInChI=1S/C39H32OP2.C13H12N.CH4O3S.Pd/c1-39(2)33-25-15-27-35(41(29-17-7-3-8-18-29)30-19-9-4-10-20-30)37(33)40-38-34(39)26-16-28-36(38)42(31-21-11-5-12-22-31)32-23-13-6-14-24-32;1-14-13-10-6-5-9-12(13)11-7-3-2-4-8-11;1-5(2,3)4;/h3-28H,1-2H3;2-7,9-10,14H,1H3;1H3,(H,2,3,4);/q;-1;;+2/p-1
InChIKeyFVAYNLBOLDFXIV-UHFFFAOYSA-M
XLogP9.99
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500962.40
LogP ≤ 59.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

CID 175687287
CID 175687287
[9,9-dimethyl-5-[(2-methylphenyl)-phenylphosphanyl]xanthen-4-yl]-(2-methylphenyl)-phenylphosphane
CID 168812261
N-methyl-2-phenylaniline;palladium
CID 142737599
benzene;4,5-dihydro-1,3-oxazol-2-olate;(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane;palladium(2+)
CID 11564136
(9,9-dimethyl-5-phenylphosphanylxanthen-4-yl)-diphenylphosphane
CID 145025633
(3-methoxyphenyl)-[5-[(3-methoxyphenyl)-phenylphosphanyl]-9,9-dimethylxanthen-4-yl]-phenylphosphane
CID 138732432
(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane;9H-xanthene
CID 88764905
4,5-bis(diphenylphosphoryl)-9,9-dimethylxanthene;(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane;hydrogen peroxide
CID 161019366
(2-methoxyphenyl)-[5-[(2-methoxyphenyl)-phenylphosphanyl]-9,9-dimethylxanthen-4-yl]-phenylphosphane
CID 154724363
methanesulfonic acid;N-methyl-2-phenylaniline;palladium;tritert-butylphosphanium
CID 131801533
[5-diphenylphosphanyl-2-(methoxymethyl)-9,9-dimethylxanthen-4-yl]-diphenylphosphane
CID 126694706
N-methyl-2-phenylaniline;palladium(2+);tritert-butylphosphanium
CID 156663337

Frequently Asked Questions

What is the IUPAC name of (5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane;methanesulfonate;N-methyl-2-phenylaniline;palladium(2+)?
The IUPAC name of (5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane;methanesulfonate;N-methyl-2-phenylaniline;palladium(2+) (CID 121237590) is (5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane;methanesulfonate;N-methyl-2-phenylaniline;palladium(2+).
What is the SMILES notation for (5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane;methanesulfonate;N-methyl-2-phenylaniline;palladium(2+)?
The canonical SMILES for (5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane;methanesulfonate;N-methyl-2-phenylaniline;palladium(2+) is CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21.CNc1ccccc1-c1[c-]cccc1.CS(=O)(=O)[O-].[Pd+2].
What is the InChIKey of (5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane;methanesulfonate;N-methyl-2-phenylaniline;palladium(2+)?
The InChIKey is FVAYNLBOLDFXIV-UHFFFAOYSA-M. The full InChI is InChI=1S/C39H32OP2.C13H12N.CH4O3S.Pd/c1-39(2)33-25-15-27-35(41(29-17-7-3-8-18-29)30-19-9-4-10-20-30)37(33)40-38-34(39)26-16-28-36(38)42(31-21-11-5-12-22-31)32-23-13-6-14-24-32;1-14-13-10-6-5-9-12(13)11-7-3-2-4-8-11;1-5(2,3)4;/h3-28H,1-2H3;2-7,9-10,14H,1H3;1H3,(H,2,3,4);/q;-1;;+2/p-1.
What are the key properties of (5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane;methanesulfonate;N-methyl-2-phenylaniline;palladium(2+)?
(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane;methanesulfonate;N-methyl-2-phenylaniline;palladium(2+) has a molecular weight of 962.40 g/mol, XLogP of 9.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane;methanesulfonate;N-methyl-2-phenylaniline;palladium(2+) is sourced from PubChem (CID 121237590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).