sodium 1-[2,3-bis(2,3,4,5,6-pentafluorophenyl)cyclopentyl]-2,3,4,5,6-pentafluorobenzene

C23H6F15Na — CID 134976624

IUPACsodium 1-[2,3-bis(2,3,4,5,6-pentafluorophenyl)cyclopentyl]-2,3,4,5,6-pentafluorobenzene
SMILESFc1c(F)c(F)c(C2[CH-]CC(c3c(F)c(F)c(F)c(F)c3F)C2c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.[Na+]
InChIInChI=1S/C23H6F15.Na/c24-9-6(10(25)16(31)21(36)15(9)30)3-1-2-4(7-11(26)17(32)22(37)18(33)12(7)27)5(3)8-13(28)19(34)23(38)20(35)14(8)29;/h1,3-5H,2H2;/q-1;+1
InChIKeyWTRURNAFEZZSSA-UHFFFAOYSA-N
MW590.26 g/mol
LogP5.04
Rot. Bonds3

About sodium 1-[2,3-bis(2,3,4,5,6-pentafluorophenyl)cyclopentyl]-2,3,4,5,6-pentafluorobenzene

sodium 1-[2,3-bis(2,3,4,5,6-pentafluorophenyl)cyclopentyl]-2,3,4,5,6-pentafluorobenzene (PubChem CID 134976624) has the molecular formula C23H6F15Na and a molecular weight of 590.26 g/mol. Its IUPAC name is sodium 1-[2,3-bis(2,3,4,5,6-pentafluorophenyl)cyclopentyl]-2,3,4,5,6-pentafluorobenzene.

Molecular Properties

Compound Namesodium 1-[2,3-bis(2,3,4,5,6-pentafluorophenyl)cyclopentyl]-2,3,4,5,6-pentafluorobenzene
PubChem CID134976624
Molecular FormulaC23H6F15Na
Molecular Weight590.26 g/mol
Exact Mass590.01
IUPAC Namesodium 1-[2,3-bis(2,3,4,5,6-pentafluorophenyl)cyclopentyl]-2,3,4,5,6-pentafluorobenzene
SMILESFc1c(F)c(F)c(C2[CH-]CC(c3c(F)c(F)c(F)c(F)c3F)C2c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.[Na+]
InChIInChI=1S/C23H6F15.Na/c24-9-6(10(25)16(31)21(36)15(9)30)3-1-2-4(7-11(26)17(32)22(37)18(33)12(7)27)5(3)8-13(28)19(34)23(38)20(35)14(8)29;/h1,3-5H,2H2;/q-1;+1
InChIKeyWTRURNAFEZZSSA-UHFFFAOYSA-N
XLogP5.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.26
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2,3,4,5,7-pentafluorobicyclo[4.2.0]octa-1(6),2,4-triene
CID 23262367
15-(2,3,4,5,6-pentafluorophenyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene
CID 177419488
potassium 5-cyclopropyl-1,2,3-trifluorobenzene
CID 167407813
2-(2,3,4,5,6-pentafluorophenyl)azetidine
CID 71751503
(2S,3R)-5-oxo-3-(2,3,4,5,6-pentafluorophenyl)pyrrolidine-2-carboxylic acid
CID 10979324
ethyl 2-(2,3,4,5,6-pentafluorophenyl)cyclopropane-1-carboxylate
CID 87938295
(1S,8S,9S)-3,4,5,6-tetrafluorotricyclo[6.3.1.02,7]dodeca-2(7),3,5,10-tetraen-9-ol
CID 23264797
2,3,4,5-tetrafluoro-6-methylpyridine
CID 15388342
1,2,3,4,5-pentafluoro-6-(3-methylcyclopentyl)benzene
CID 162505404
4,5,6,7-tetrafluoro-2,3-dihydro-1H-inden-1-ol
CID 130114805
1-cyclohexa-2,4-dien-1-yl-2,3,4,5,6-pentafluorobenzene
CID 101147961
5,6,7,8-tetrafluoro-2,3a,4,8b-tetrahydro-1H-cyclopenta[a]inden-3-one
CID 23264794

Frequently Asked Questions

What is the IUPAC name of sodium 1-[2,3-bis(2,3,4,5,6-pentafluorophenyl)cyclopentyl]-2,3,4,5,6-pentafluorobenzene?
The IUPAC name of sodium 1-[2,3-bis(2,3,4,5,6-pentafluorophenyl)cyclopentyl]-2,3,4,5,6-pentafluorobenzene (CID 134976624) is sodium 1-[2,3-bis(2,3,4,5,6-pentafluorophenyl)cyclopentyl]-2,3,4,5,6-pentafluorobenzene.
What is the SMILES notation for sodium 1-[2,3-bis(2,3,4,5,6-pentafluorophenyl)cyclopentyl]-2,3,4,5,6-pentafluorobenzene?
The canonical SMILES for sodium 1-[2,3-bis(2,3,4,5,6-pentafluorophenyl)cyclopentyl]-2,3,4,5,6-pentafluorobenzene is Fc1c(F)c(F)c(C2[CH-]CC(c3c(F)c(F)c(F)c(F)c3F)C2c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.[Na+].
What is the InChIKey of sodium 1-[2,3-bis(2,3,4,5,6-pentafluorophenyl)cyclopentyl]-2,3,4,5,6-pentafluorobenzene?
The InChIKey is WTRURNAFEZZSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H6F15.Na/c24-9-6(10(25)16(31)21(36)15(9)30)3-1-2-4(7-11(26)17(32)22(37)18(33)12(7)27)5(3)8-13(28)19(34)23(38)20(35)14(8)29;/h1,3-5H,2H2;/q-1;+1.
What are the key properties of sodium 1-[2,3-bis(2,3,4,5,6-pentafluorophenyl)cyclopentyl]-2,3,4,5,6-pentafluorobenzene?
sodium 1-[2,3-bis(2,3,4,5,6-pentafluorophenyl)cyclopentyl]-2,3,4,5,6-pentafluorobenzene has a molecular weight of 590.26 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-[2,3-bis(2,3,4,5,6-pentafluorophenyl)cyclopentyl]-2,3,4,5,6-pentafluorobenzene is sourced from PubChem (CID 134976624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).