1-(2H-naphthalen-2-id-1-yl)isoquinoline;palladium(2+);phosphane;trifluoromethanesulfonate

C20H18F3NO3P2PdS — CID 134846634

IUPAC1-(2H-naphthalen-2-id-1-yl)isoquinoline;palladium(2+);phosphane;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.P.P.[Pd+2].[c-]1ccc2ccccc2c1-c1nccc2ccccc12
InChIInChI=1S/C19H12N.CHF3O3S.2H3P.Pd/c1-3-9-16-14(6-1)8-5-11-18(16)19-17-10-4-2-7-15(17)12-13-20-19;2-1(3,4)8(5,6)7;;;/h1-10,12-13H;(H,5,6,7);2*1H3;/q-1;;;;+2/p-1
InChIKeyQZYYTCFIGNBRTL-UHFFFAOYSA-M
MW577.80 g/mol
LogP5.02
Rot. Bonds1

About 1-(2H-naphthalen-2-id-1-yl)isoquinoline;palladium(2+);phosphane;trifluoromethanesulfonate

1-(2H-naphthalen-2-id-1-yl)isoquinoline;palladium(2+);phosphane;trifluoromethanesulfonate (PubChem CID 134846634) has the molecular formula C20H18F3NO3P2PdS and a molecular weight of 577.80 g/mol. Its IUPAC name is 1-(2H-naphthalen-2-id-1-yl)isoquinoline;palladium(2+);phosphane;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-(2H-naphthalen-2-id-1-yl)isoquinoline;palladium(2+);phosphane;trifluoromethanesulfonate
PubChem CID134846634
Molecular FormulaC20H18F3NO3P2PdS
Molecular Weight577.80 g/mol
Exact Mass576.95
IUPAC Name1-(2H-naphthalen-2-id-1-yl)isoquinoline;palladium(2+);phosphane;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.P.P.[Pd+2].[c-]1ccc2ccccc2c1-c1nccc2ccccc12
InChIInChI=1S/C19H12N.CHF3O3S.2H3P.Pd/c1-3-9-16-14(6-1)8-5-11-18(16)19-17-10-4-2-7-15(17)12-13-20-19;2-1(3,4)8(5,6)7;;;/h1-10,12-13H;(H,5,6,7);2*1H3;/q-1;;;;+2/p-1
InChIKeyQZYYTCFIGNBRTL-UHFFFAOYSA-M
XLogP5.02
TPSA70.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.80
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

3-Phenylisoquinoline
CID 609614
1-Phenylisoquinoline
CID 137882
1-(2-(1-Benzylpiperidin-4-yl)ethyl)isoquinoline
CID 9996767
1,1,1-trifluoro-N-[5-[(E)-2-(2-pyridyl)vinyl]-2-naphthyl]methanesulfonamide
CID 6479584
4-((6-Phenylpyridin-3-yl)methyl)isoquinoline
CID 57330011
1-(Difluoromethyl)isoquinoline
CID 68584414
1-(4-Biphenylyl)isoquinoline
CID 4246476
1-(p-Tolyl)isoquinoline
CID 4246475
Protoberberine
CID 114943
Isoquinoline, 3-(1-cyclohexen-1-yl)-
CID 11138338
3,3'-(Propane-1,3-diyl)diisoquinoline
CID 11141061
3-(2-Fluorophenyl)isoquinoline
CID 44142558

Frequently Asked Questions

What is the IUPAC name of 1-(2H-naphthalen-2-id-1-yl)isoquinoline;palladium(2+);phosphane;trifluoromethanesulfonate?
The IUPAC name of 1-(2H-naphthalen-2-id-1-yl)isoquinoline;palladium(2+);phosphane;trifluoromethanesulfonate (CID 134846634) is 1-(2H-naphthalen-2-id-1-yl)isoquinoline;palladium(2+);phosphane;trifluoromethanesulfonate.
What is the SMILES notation for 1-(2H-naphthalen-2-id-1-yl)isoquinoline;palladium(2+);phosphane;trifluoromethanesulfonate?
The canonical SMILES for 1-(2H-naphthalen-2-id-1-yl)isoquinoline;palladium(2+);phosphane;trifluoromethanesulfonate is O=S(=O)([O-])C(F)(F)F.P.P.[Pd+2].[c-]1ccc2ccccc2c1-c1nccc2ccccc12.
What is the InChIKey of 1-(2H-naphthalen-2-id-1-yl)isoquinoline;palladium(2+);phosphane;trifluoromethanesulfonate?
The InChIKey is QZYYTCFIGNBRTL-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H12N.CHF3O3S.2H3P.Pd/c1-3-9-16-14(6-1)8-5-11-18(16)19-17-10-4-2-7-15(17)12-13-20-19;2-1(3,4)8(5,6)7;;;/h1-10,12-13H;(H,5,6,7);2*1H3;/q-1;;;;+2/p-1.
What are the key properties of 1-(2H-naphthalen-2-id-1-yl)isoquinoline;palladium(2+);phosphane;trifluoromethanesulfonate?
1-(2H-naphthalen-2-id-1-yl)isoquinoline;palladium(2+);phosphane;trifluoromethanesulfonate has a molecular weight of 577.80 g/mol, XLogP of 5.02, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2H-naphthalen-2-id-1-yl)isoquinoline;palladium(2+);phosphane;trifluoromethanesulfonate is sourced from PubChem (CID 134846634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).