bis(benzonitrile);[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;palladium(2+);ditetrafluoroborate

C58H42B2F8N2P2Pd — CID 10866094

IUPACbis(benzonitrile);[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;palladium(2+);ditetrafluoroborate
SMILESF[B-](F)(F)F.F[B-](F)(F)F.N#Cc1ccccc1.N#Cc1ccccc1.[Pd+2].c1ccc(P(c2ccccc2)c2ccc3ccccc3c2-c2c(P(c3ccccc3)c3ccccc3)ccc3ccccc23)cc1
InChIInChI=1S/C44H32P2.2C7H5N.2BF4.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*8-6-7-4-2-1-3-5-7;2*2-1(3,4)5;/h1-32H;2*1-5H;;;/q;;;2*-1;+2
InChIKeyYMLGTQANDAZZJK-UHFFFAOYSA-N
MW1108.96 g/mol
LogP14.89
Rot. Bonds7

About bis(benzonitrile);[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;palladium(2+);ditetrafluoroborate

bis(benzonitrile);[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;palladium(2+);ditetrafluoroborate (PubChem CID 10866094) has the molecular formula C58H42B2F8N2P2Pd and a molecular weight of 1108.96 g/mol. Its IUPAC name is bis(benzonitrile);[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;palladium(2+);ditetrafluoroborate.

Molecular Properties

Compound Namebis(benzonitrile);[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;palladium(2+);ditetrafluoroborate
PubChem CID10866094
Molecular FormulaC58H42B2F8N2P2Pd
Molecular Weight1108.96 g/mol
Exact Mass1108.19
IUPAC Namebis(benzonitrile);[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;palladium(2+);ditetrafluoroborate
SMILESF[B-](F)(F)F.F[B-](F)(F)F.N#Cc1ccccc1.N#Cc1ccccc1.[Pd+2].c1ccc(P(c2ccccc2)c2ccc3ccccc3c2-c2c(P(c3ccccc3)c3ccccc3)ccc3ccccc23)cc1
InChIInChI=1S/C44H32P2.2C7H5N.2BF4.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*8-6-7-4-2-1-3-5-7;2*2-1(3,4)5;/h1-32H;2*1-5H;;;/q;;;2*-1;+2
InChIKeyYMLGTQANDAZZJK-UHFFFAOYSA-N
XLogP14.89
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001108.96
LogP ≤ 514.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bis([1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane);bis(rhodium);dihydrate
CID 73162021
acetonitrile;[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;oxolane;ruthenium(1+);tetrafluoroborate
CID 11136852
carbon monoxide;[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;rhodium
CID 139254479
diphenyl-[1-(2-phosphanylnaphthalen-1-yl)naphthalen-2-yl]phosphane
CID 59732549
[1-(2-methylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane
CID 21335175
[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-methyl-phenylphosphane
CID 11981183
tetrakis(benzonitrile);palladium(2+);ditetrafluoroborate
CID 14290399
benzonitrile;platinum(2+);trifluoromethane;bis(triphenylphosphane);tetrafluoroborate
CID 10996681
[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;ruthenium(1+);acetate
CID 21202945
benzonitrile;[1-[2-bis(4-methylphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]-bis(4-methylphenyl)phosphane;palladium;propan-2-ol
CID 11018472
CID 11586115
CID 11586115
[1-[2-(3-fluorophenyl)naphthalen-1-yl]naphthalen-2-yl]-diphenylphosphane
CID 164886915

Frequently Asked Questions

What is the IUPAC name of bis(benzonitrile);[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;palladium(2+);ditetrafluoroborate?
The IUPAC name of bis(benzonitrile);[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;palladium(2+);ditetrafluoroborate (CID 10866094) is bis(benzonitrile);[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;palladium(2+);ditetrafluoroborate.
What is the SMILES notation for bis(benzonitrile);[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;palladium(2+);ditetrafluoroborate?
The canonical SMILES for bis(benzonitrile);[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;palladium(2+);ditetrafluoroborate is F[B-](F)(F)F.F[B-](F)(F)F.N#Cc1ccccc1.N#Cc1ccccc1.[Pd+2].c1ccc(P(c2ccccc2)c2ccc3ccccc3c2-c2c(P(c3ccccc3)c3ccccc3)ccc3ccccc23)cc1.
What is the InChIKey of bis(benzonitrile);[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;palladium(2+);ditetrafluoroborate?
The InChIKey is YMLGTQANDAZZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32P2.2C7H5N.2BF4.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*8-6-7-4-2-1-3-5-7;2*2-1(3,4)5;/h1-32H;2*1-5H;;;/q;;;2*-1;+2.
What are the key properties of bis(benzonitrile);[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;palladium(2+);ditetrafluoroborate?
bis(benzonitrile);[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;palladium(2+);ditetrafluoroborate has a molecular weight of 1108.96 g/mol, XLogP of 14.89, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(benzonitrile);[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;palladium(2+);ditetrafluoroborate is sourced from PubChem (CID 10866094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).