bis(acetonitrile);[1-(2-diphenylphosphaniumylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphanium;palladium(2+);bis(trifluoromethanesulfonic acid)

C50H42F6N2O6P2PdS2+4 — CID 158996959

IUPACbis(acetonitrile);[1-(2-diphenylphosphaniumylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphanium;palladium(2+);bis(trifluoromethanesulfonic acid)
SMILESCC#N.CC#N.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.[Pd+2].c1ccc([PH+](c2ccccc2)c2ccc3ccccc3c2-c2c([PH+](c3ccccc3)c3ccccc3)ccc3ccccc23)cc1
InChIInChI=1S/C44H32P2.2C2H3N.2CHF3O3S.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;2*1-2-3;2*2-1(3,4)8(5,6)7;/h1-32H;2*1H3;2*(H,5,6,7);/q;;;;;+2/p+2
InChIKeyYIHVYCYLAUVNLK-UHFFFAOYSA-P
MW1113.38 g/mol
LogP10.49
Rot. Bonds7

About bis(acetonitrile);[1-(2-diphenylphosphaniumylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphanium;palladium(2+);bis(trifluoromethanesulfonic acid)

bis(acetonitrile);[1-(2-diphenylphosphaniumylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphanium;palladium(2+);bis(trifluoromethanesulfonic acid) (PubChem CID 158996959) has the molecular formula C50H42F6N2O6P2PdS2+4 and a molecular weight of 1113.38 g/mol. Its IUPAC name is bis(acetonitrile);[1-(2-diphenylphosphaniumylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphanium;palladium(2+);bis(trifluoromethanesulfonic acid).

Molecular Properties

Compound Namebis(acetonitrile);[1-(2-diphenylphosphaniumylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphanium;palladium(2+);bis(trifluoromethanesulfonic acid)
PubChem CID158996959
Molecular FormulaC50H42F6N2O6P2PdS2+4
Molecular Weight1113.38 g/mol
Exact Mass1112.09
IUPAC Namebis(acetonitrile);[1-(2-diphenylphosphaniumylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphanium;palladium(2+);bis(trifluoromethanesulfonic acid)
SMILESCC#N.CC#N.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.[Pd+2].c1ccc([PH+](c2ccccc2)c2ccc3ccccc3c2-c2c([PH+](c3ccccc3)c3ccccc3)ccc3ccccc23)cc1
InChIInChI=1S/C44H32P2.2C2H3N.2CHF3O3S.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;2*1-2-3;2*2-1(3,4)8(5,6)7;/h1-32H;2*1H3;2*(H,5,6,7);/q;;;;;+2/p+2
InChIKeyYIHVYCYLAUVNLK-UHFFFAOYSA-P
XLogP10.49
TPSA156.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001113.38
LogP ≤ 510.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-(2-diphenylphosphaniumylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphanium;palladium(2+)
CID 134943742
acetic acid;[1-[2-bis(3,5-dimethylphenyl)phosphaniumylnaphthalen-1-yl]naphthalen-2-yl]-bis(3,5-dimethylphenyl)phosphanium;ruthenium
CID 164887013
benzonitrile;trifluoromethanesulfonic acid
CID 174512236
[1-(2-azanidylnaphthalen-1-yl)naphthalen-2-yl]azanide;[2-(2-diphenylphosphaniumylphenyl)phenyl]-diphenylphosphanium;palladium(2+)
CID 146164742
naphthalen-1-amine;trifluoromethanesulfonic acid
CID 175237675
2-[2-(trifluoromethyl)naphthalen-1-yl]acetonitrile
CID 119014714
acetonitrile;9-anthracen-9-ylanthracene
CID 71362371
[1-[2-bis(4-methylphenyl)phosphaniumylnaphthalen-1-yl]naphthalen-2-yl]-bis(4-methylphenyl)phosphanium;chlororuthenium(1+);1-methyl-4-propan-2-ylbenzene;chloride
CID 137319832
cyanic acid;1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol
CID 70289333
2-naphthalen-1-ylpropane-2-sulfonic acid
CID 88732761
trifluoromethylsulfonyloxy-[1-[2-(trifluoromethylsulfonyloxymercurio)naphthalen-1-yl]naphthalen-2-yl]mercury
CID 16689642
naphthalene;trifluoromethanesulfonic acid;diazide
CID 171923581

Frequently Asked Questions

What is the IUPAC name of bis(acetonitrile);[1-(2-diphenylphosphaniumylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphanium;palladium(2+);bis(trifluoromethanesulfonic acid)?
The IUPAC name of bis(acetonitrile);[1-(2-diphenylphosphaniumylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphanium;palladium(2+);bis(trifluoromethanesulfonic acid) (CID 158996959) is bis(acetonitrile);[1-(2-diphenylphosphaniumylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphanium;palladium(2+);bis(trifluoromethanesulfonic acid).
What is the SMILES notation for bis(acetonitrile);[1-(2-diphenylphosphaniumylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphanium;palladium(2+);bis(trifluoromethanesulfonic acid)?
The canonical SMILES for bis(acetonitrile);[1-(2-diphenylphosphaniumylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphanium;palladium(2+);bis(trifluoromethanesulfonic acid) is CC#N.CC#N.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.[Pd+2].c1ccc([PH+](c2ccccc2)c2ccc3ccccc3c2-c2c([PH+](c3ccccc3)c3ccccc3)ccc3ccccc23)cc1.
What is the InChIKey of bis(acetonitrile);[1-(2-diphenylphosphaniumylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphanium;palladium(2+);bis(trifluoromethanesulfonic acid)?
The InChIKey is YIHVYCYLAUVNLK-UHFFFAOYSA-P. The full InChI is InChI=1S/C44H32P2.2C2H3N.2CHF3O3S.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;2*1-2-3;2*2-1(3,4)8(5,6)7;/h1-32H;2*1H3;2*(H,5,6,7);/q;;;;;+2/p+2.
What are the key properties of bis(acetonitrile);[1-(2-diphenylphosphaniumylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphanium;palladium(2+);bis(trifluoromethanesulfonic acid)?
bis(acetonitrile);[1-(2-diphenylphosphaniumylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphanium;palladium(2+);bis(trifluoromethanesulfonic acid) has a molecular weight of 1113.38 g/mol, XLogP of 10.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(acetonitrile);[1-(2-diphenylphosphaniumylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphanium;palladium(2+);bis(trifluoromethanesulfonic acid) is sourced from PubChem (CID 158996959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).