[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;methanesulfonate;palladium(2+);2-phenylaniline

C57H45NO3P2PdS — CID 121237778

IUPAC[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;methanesulfonate;palladium(2+);2-phenylaniline
SMILESCS(=O)(=O)[O-].Nc1ccccc1-c1[c-]cccc1.[Pd+2].c1ccc(P(c2ccccc2)c2ccc3ccccc3c2-c2c(P(c3ccccc3)c3ccccc3)ccc3ccccc23)cc1
InChIInChI=1S/C44H32P2.C12H10N.CH4O3S.Pd/c1-5-19-35(20-6-1)45(36-21-7-2-8-22-36)41-31-29-33-17-13-15-27-39(33)43(41)44-40-28-16-14-18-34(40)30-32-42(44)46(37-23-9-3-10-24-37)38-25-11-4-12-26-38;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-5(2,3)4;/h1-32H;1-6,8-9H,13H2;1H3,(H,2,3,4);/q;-1;;+2/p-1
InChIKeyUYFWGWMSSNSUOC-UHFFFAOYSA-M
MW992.43 g/mol
LogP11.07
Rot. Bonds8

About [1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;methanesulfonate;palladium(2+);2-phenylaniline

[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;methanesulfonate;palladium(2+);2-phenylaniline (PubChem CID 121237778) has the molecular formula C57H45NO3P2PdS and a molecular weight of 992.43 g/mol. Its IUPAC name is [1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;methanesulfonate;palladium(2+);2-phenylaniline.

Molecular Properties

Compound Name[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;methanesulfonate;palladium(2+);2-phenylaniline
PubChem CID121237778
Molecular FormulaC57H45NO3P2PdS
Molecular Weight992.43 g/mol
Exact Mass991.16
IUPAC Name[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;methanesulfonate;palladium(2+);2-phenylaniline
SMILESCS(=O)(=O)[O-].Nc1ccccc1-c1[c-]cccc1.[Pd+2].c1ccc(P(c2ccccc2)c2ccc3ccccc3c2-c2c(P(c3ccccc3)c3ccccc3)ccc3ccccc23)cc1
InChIInChI=1S/C44H32P2.C12H10N.CH4O3S.Pd/c1-5-19-35(20-6-1)45(36-21-7-2-8-22-36)41-31-29-33-17-13-15-27-39(33)43(41)44-40-28-16-14-18-34(40)30-32-42(44)46(37-23-9-3-10-24-37)38-25-11-4-12-26-38;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-5(2,3)4;/h1-32H;1-6,8-9H,13H2;1H3,(H,2,3,4);/q;-1;;+2/p-1
InChIKeyUYFWGWMSSNSUOC-UHFFFAOYSA-M
XLogP11.07
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500992.43
LogP ≤ 511.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

N-diphenylphosphanyl-1-[2-(diphenylphosphanylamino)naphthalen-1-yl]naphthalen-2-amine
CID 4187663
N-diphenylphosphanyl-1-[2-(diphenylphosphanylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-amine
CID 10931066
(2'-Amino-2-biphenylyl)palladium(1+) methanesulfonate-bis(2-methyl-2-propanyl)(2',4',6'-triisopropyl-2-biphenylyl)phosphine (1:1:1)
CID 90645613
Dicyclohexyl(2',4',6'-tris(propan-2-yl)-(1,1'-biphenyl)-2-yl)phosphane; (2'-amino-(1,1'-biphenyl)-2-yl)palladio methanesulfonate
CID 117064974
Methanesulfonato[2,2'-bis(diphenylphosphino)-1,1'-binaphthyl](2'-amino-1,1'-biphenyl-2-yl)palladium(II)
CID 169449909
N-(4-phenylnaphthalen-1-yl)methanesulfonamide
CID 172435961
(1R)-2'-(Diphenylphosphino)-[1,1'-binaphthalen]-2-amine
CID 10694978
(S)-N-(2'-(Diphenylphosphanyl)-[1,1'-binaphthalen]-2-yl)methanesulfonamide
CID 15504838
N-[1-[2-(methanesulfonamido)-1-naphthyl]-2-naphthyl]methanesulfonamide
CID 395339
Bis(adamantan-1-yl)(butyl)phosphane; (2'-amino-(1,1'-biphenyl)-2-yl)palladio methanesulfonate
CID 117064761
Palladium, [2'-(amino-kappaN)[1,1'-biphenyl]-2-yl-kappaC][[2'-(diphenylphosphino)[1,1'-binaphthalen]-2-yl]diphenylphosphine-kappaP](methanesulfonato-kappaO)
CID 155981994
Methanesulfonato(2-di-t-butylphosphino-3,4,5,6-tetramethyl-2',4',6'-tri-i-propylbiphenyl)(2'-amino-1,1'-biphenyl-2-yl)palladium(II)
CID 172908360

Frequently Asked Questions

What is the IUPAC name of [1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;methanesulfonate;palladium(2+);2-phenylaniline?
The IUPAC name of [1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;methanesulfonate;palladium(2+);2-phenylaniline (CID 121237778) is [1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;methanesulfonate;palladium(2+);2-phenylaniline.
What is the SMILES notation for [1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;methanesulfonate;palladium(2+);2-phenylaniline?
The canonical SMILES for [1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;methanesulfonate;palladium(2+);2-phenylaniline is CS(=O)(=O)[O-].Nc1ccccc1-c1[c-]cccc1.[Pd+2].c1ccc(P(c2ccccc2)c2ccc3ccccc3c2-c2c(P(c3ccccc3)c3ccccc3)ccc3ccccc23)cc1.
What is the InChIKey of [1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;methanesulfonate;palladium(2+);2-phenylaniline?
The InChIKey is UYFWGWMSSNSUOC-UHFFFAOYSA-M. The full InChI is InChI=1S/C44H32P2.C12H10N.CH4O3S.Pd/c1-5-19-35(20-6-1)45(36-21-7-2-8-22-36)41-31-29-33-17-13-15-27-39(33)43(41)44-40-28-16-14-18-34(40)30-32-42(44)46(37-23-9-3-10-24-37)38-25-11-4-12-26-38;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-5(2,3)4;/h1-32H;1-6,8-9H,13H2;1H3,(H,2,3,4);/q;-1;;+2/p-1.
What are the key properties of [1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;methanesulfonate;palladium(2+);2-phenylaniline?
[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;methanesulfonate;palladium(2+);2-phenylaniline has a molecular weight of 992.43 g/mol, XLogP of 11.07, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;methanesulfonate;palladium(2+);2-phenylaniline is sourced from PubChem (CID 121237778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).