1-chloro-2-fluoro-8-methylnaphthalene;(8-chloro-7-fluoronaphthalen-1-yl) trifluoromethanesulfonate;palladium;tetrakis(triphenylphosphane)

C94H73Cl2F5O3P4PdS — CID 157439025

IUPAC1-chloro-2-fluoro-8-methylnaphthalene;(8-chloro-7-fluoronaphthalen-1-yl) trifluoromethanesulfonate;palladium;tetrakis(triphenylphosphane)
SMILESCc1cccc2ccc(F)c(Cl)c12.O=S(=O)(Oc1cccc2ccc(F)c(Cl)c12)C(F)(F)F.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/4C18H15P.C11H5ClF4O3S.C11H8ClF.Pd/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;12-10-7(13)5-4-6-2-1-3-8(9(6)10)19-20(17,18)11(14,15)16;1-7-3-2-4-8-5-6-9(13)11(12)10(7)8;/h4*1-15H;1-5H;2-6H,1H3;
InChIKeyBRLGKZRDKRGFDG-UHFFFAOYSA-N
MW1678.89 g/mol
LogP21.58
Rot. Bonds14

About 1-chloro-2-fluoro-8-methylnaphthalene;(8-chloro-7-fluoronaphthalen-1-yl) trifluoromethanesulfonate;palladium;tetrakis(triphenylphosphane)

1-chloro-2-fluoro-8-methylnaphthalene;(8-chloro-7-fluoronaphthalen-1-yl) trifluoromethanesulfonate;palladium;tetrakis(triphenylphosphane) (PubChem CID 157439025) has the molecular formula C94H73Cl2F5O3P4PdS and a molecular weight of 1678.89 g/mol. Its IUPAC name is 1-chloro-2-fluoro-8-methylnaphthalene;(8-chloro-7-fluoronaphthalen-1-yl) trifluoromethanesulfonate;palladium;tetrakis(triphenylphosphane).

Molecular Properties

Compound Name1-chloro-2-fluoro-8-methylnaphthalene;(8-chloro-7-fluoronaphthalen-1-yl) trifluoromethanesulfonate;palladium;tetrakis(triphenylphosphane)
PubChem CID157439025
Molecular FormulaC94H73Cl2F5O3P4PdS
Molecular Weight1678.89 g/mol
Exact Mass1676.26
IUPAC Name1-chloro-2-fluoro-8-methylnaphthalene;(8-chloro-7-fluoronaphthalen-1-yl) trifluoromethanesulfonate;palladium;tetrakis(triphenylphosphane)
SMILESCc1cccc2ccc(F)c(Cl)c12.O=S(=O)(Oc1cccc2ccc(F)c(Cl)c12)C(F)(F)F.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/4C18H15P.C11H5ClF4O3S.C11H8ClF.Pd/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;12-10-7(13)5-4-6-2-1-3-8(9(6)10)19-20(17,18)11(14,15)16;1-7-3-2-4-8-5-6-9(13)11(12)10(7)8;/h4*1-15H;1-5H;2-6H,1H3;
InChIKeyBRLGKZRDKRGFDG-UHFFFAOYSA-N
XLogP21.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms110
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001678.89
LogP ≤ 521.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

ethane;(2-methylphenyl) trifluoromethanesulfonate
CID 91178585
(4-methylbenzo[c]phenanthren-1-yl) trifluoromethanesulfonate
CID 101000252
(7,8-difluoro-1-methylnaphthalen-2-yl) trifluoromethanesulfonate
CID 58151902
[2-(2-methylphenyl)-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 15213985
(2-amino-3-methylphenyl) trifluoromethanesulfonate
CID 91659005
(16-diphenylphosphanyltetraphenylen-1-yl) trifluoromethanesulfonate
CID 72749670
[2-(2-naphthalen-2-ylphenyl)phenyl] trifluoromethanesulfonate
CID 132606707
[2-[8-[2-(trifluoromethylsulfonyloxy)phenyl]pyren-1-yl]phenyl] trifluoromethanesulfonate
CID 11995483
(2-methylsulfanylphenyl) trifluoromethanesulfonate
CID 71444001
8-chloro-7-fluoronaphthalen-1-ol
CID 139451208
(3-methoxy-2-phenylphenyl) trifluoromethanesulfonate
CID 145126504
(3-fluoro-2-propan-2-ylphenyl) trifluoromethanesulfonate
CID 129139463

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-fluoro-8-methylnaphthalene;(8-chloro-7-fluoronaphthalen-1-yl) trifluoromethanesulfonate;palladium;tetrakis(triphenylphosphane)?
The IUPAC name of 1-chloro-2-fluoro-8-methylnaphthalene;(8-chloro-7-fluoronaphthalen-1-yl) trifluoromethanesulfonate;palladium;tetrakis(triphenylphosphane) (CID 157439025) is 1-chloro-2-fluoro-8-methylnaphthalene;(8-chloro-7-fluoronaphthalen-1-yl) trifluoromethanesulfonate;palladium;tetrakis(triphenylphosphane).
What is the SMILES notation for 1-chloro-2-fluoro-8-methylnaphthalene;(8-chloro-7-fluoronaphthalen-1-yl) trifluoromethanesulfonate;palladium;tetrakis(triphenylphosphane)?
The canonical SMILES for 1-chloro-2-fluoro-8-methylnaphthalene;(8-chloro-7-fluoronaphthalen-1-yl) trifluoromethanesulfonate;palladium;tetrakis(triphenylphosphane) is Cc1cccc2ccc(F)c(Cl)c12.O=S(=O)(Oc1cccc2ccc(F)c(Cl)c12)C(F)(F)F.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-chloro-2-fluoro-8-methylnaphthalene;(8-chloro-7-fluoronaphthalen-1-yl) trifluoromethanesulfonate;palladium;tetrakis(triphenylphosphane)?
The InChIKey is BRLGKZRDKRGFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/4C18H15P.C11H5ClF4O3S.C11H8ClF.Pd/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;12-10-7(13)5-4-6-2-1-3-8(9(6)10)19-20(17,18)11(14,15)16;1-7-3-2-4-8-5-6-9(13)11(12)10(7)8;/h4*1-15H;1-5H;2-6H,1H3;.
What are the key properties of 1-chloro-2-fluoro-8-methylnaphthalene;(8-chloro-7-fluoronaphthalen-1-yl) trifluoromethanesulfonate;palladium;tetrakis(triphenylphosphane)?
1-chloro-2-fluoro-8-methylnaphthalene;(8-chloro-7-fluoronaphthalen-1-yl) trifluoromethanesulfonate;palladium;tetrakis(triphenylphosphane) has a molecular weight of 1678.89 g/mol, XLogP of 21.58, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-fluoro-8-methylnaphthalene;(8-chloro-7-fluoronaphthalen-1-yl) trifluoromethanesulfonate;palladium;tetrakis(triphenylphosphane) is sourced from PubChem (CID 157439025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).