2H-isoindol-1-yl bis(2,3,4,5,6-pentafluorophenyl) borate

C20H6BF10NO3 — CID 18400450

IUPAC2H-isoindol-1-yl bis(2,3,4,5,6-pentafluorophenyl) borate
SMILESFc1c(F)c(F)c(OB(Oc2c(F)c(F)c(F)c(F)c2F)Oc2[nH]cc3ccccc23)c(F)c1F
InChIInChI=1S/C20H6BF10NO3/c22-8-10(24)14(28)18(15(29)11(8)25)33-21(35-20-7-4-2-1-3-6(7)5-32-20)34-19-16(30)12(26)9(23)13(27)17(19)31/h1-5,32H
InChIKeyJETFAVYZYRUGDU-UHFFFAOYSA-N
MW509.06 g/mol
LogP6.08
Rot. Bonds6

About 2H-isoindol-1-yl bis(2,3,4,5,6-pentafluorophenyl) borate

2H-isoindol-1-yl bis(2,3,4,5,6-pentafluorophenyl) borate (PubChem CID 18400450) has the molecular formula C20H6BF10NO3 and a molecular weight of 509.06 g/mol. Its IUPAC name is 2H-isoindol-1-yl bis(2,3,4,5,6-pentafluorophenyl) borate.

Molecular Properties

Compound Name2H-isoindol-1-yl bis(2,3,4,5,6-pentafluorophenyl) borate
PubChem CID18400450
Molecular FormulaC20H6BF10NO3
Molecular Weight509.06 g/mol
Exact Mass509.03
IUPAC Name2H-isoindol-1-yl bis(2,3,4,5,6-pentafluorophenyl) borate
SMILESFc1c(F)c(F)c(OB(Oc2c(F)c(F)c(F)c(F)c2F)Oc2[nH]cc3ccccc23)c(F)c1F
InChIInChI=1S/C20H6BF10NO3/c22-8-10(24)14(28)18(15(29)11(8)25)33-21(35-20-7-4-2-1-3-6(7)5-32-20)34-19-16(30)12(26)9(23)13(27)17(19)31/h1-5,32H
InChIKeyJETFAVYZYRUGDU-UHFFFAOYSA-N
XLogP6.08
TPSA43.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.06
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 91555623
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CID 123642459
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CID 124005970
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CID 175497538
CID 175497538

Frequently Asked Questions

What is the IUPAC name of 2H-isoindol-1-yl bis(2,3,4,5,6-pentafluorophenyl) borate?
The IUPAC name of 2H-isoindol-1-yl bis(2,3,4,5,6-pentafluorophenyl) borate (CID 18400450) is 2H-isoindol-1-yl bis(2,3,4,5,6-pentafluorophenyl) borate.
What is the SMILES notation for 2H-isoindol-1-yl bis(2,3,4,5,6-pentafluorophenyl) borate?
The canonical SMILES for 2H-isoindol-1-yl bis(2,3,4,5,6-pentafluorophenyl) borate is Fc1c(F)c(F)c(OB(Oc2c(F)c(F)c(F)c(F)c2F)Oc2[nH]cc3ccccc23)c(F)c1F.
What is the InChIKey of 2H-isoindol-1-yl bis(2,3,4,5,6-pentafluorophenyl) borate?
The InChIKey is JETFAVYZYRUGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H6BF10NO3/c22-8-10(24)14(28)18(15(29)11(8)25)33-21(35-20-7-4-2-1-3-6(7)5-32-20)34-19-16(30)12(26)9(23)13(27)17(19)31/h1-5,32H.
What are the key properties of 2H-isoindol-1-yl bis(2,3,4,5,6-pentafluorophenyl) borate?
2H-isoindol-1-yl bis(2,3,4,5,6-pentafluorophenyl) borate has a molecular weight of 509.06 g/mol, XLogP of 6.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-isoindol-1-yl bis(2,3,4,5,6-pentafluorophenyl) borate is sourced from PubChem (CID 18400450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).