[4-[diethoxy(methyl)silyl]-2,3,5,6-tetrafluorophenyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide

C29H13BF19O2Si- — CID 22239818

IUPAC[4-[diethoxy(methyl)silyl]-2,3,5,6-tetrafluorophenyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESCCO[Si](C)(OCC)c1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C29H13BF19O2Si/c1-4-50-52(3,51-5-2)29-27(48)16(37)9(17(38)28(29)49)30(6-10(31)18(39)24(45)19(40)11(6)32,7-12(33)20(41)25(46)21(42)13(7)34)8-14(35)22(43)26(47)23(44)15(8)36/h4-5H2,1-3H3/q-1
InChIKeyGILGFDQLYKZNDE-UHFFFAOYSA-N
MW793.28 g/mol
LogP6.06
Rot. Bonds9

About [4-[diethoxy(methyl)silyl]-2,3,5,6-tetrafluorophenyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide

[4-[diethoxy(methyl)silyl]-2,3,5,6-tetrafluorophenyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 22239818) has the molecular formula C29H13BF19O2Si- and a molecular weight of 793.28 g/mol. Its IUPAC name is [4-[diethoxy(methyl)silyl]-2,3,5,6-tetrafluorophenyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

Compound Name[4-[diethoxy(methyl)silyl]-2,3,5,6-tetrafluorophenyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide
PubChem CID22239818
Molecular FormulaC29H13BF19O2Si-
Molecular Weight793.28 g/mol
Exact Mass793.05
IUPAC Name[4-[diethoxy(methyl)silyl]-2,3,5,6-tetrafluorophenyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESCCO[Si](C)(OCC)c1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C29H13BF19O2Si/c1-4-50-52(3,51-5-2)29-27(48)16(37)9(17(38)28(29)49)30(6-10(31)18(39)24(45)19(40)11(6)32,7-12(33)20(41)25(46)21(42)13(7)34)8-14(35)22(43)26(47)23(44)15(8)36/h4-5H2,1-3H3/q-1
InChIKeyGILGFDQLYKZNDE-UHFFFAOYSA-N
XLogP6.06
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.28
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of [4-[diethoxy(methyl)silyl]-2,3,5,6-tetrafluorophenyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The IUPAC name of [4-[diethoxy(methyl)silyl]-2,3,5,6-tetrafluorophenyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide (CID 22239818) is [4-[diethoxy(methyl)silyl]-2,3,5,6-tetrafluorophenyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide.
What is the SMILES notation for [4-[diethoxy(methyl)silyl]-2,3,5,6-tetrafluorophenyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The canonical SMILES for [4-[diethoxy(methyl)silyl]-2,3,5,6-tetrafluorophenyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide is CCO[Si](C)(OCC)c1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.
What is the InChIKey of [4-[diethoxy(methyl)silyl]-2,3,5,6-tetrafluorophenyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The InChIKey is GILGFDQLYKZNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H13BF19O2Si/c1-4-50-52(3,51-5-2)29-27(48)16(37)9(17(38)28(29)49)30(6-10(31)18(39)24(45)19(40)11(6)32,7-12(33)20(41)25(46)21(42)13(7)34)8-14(35)22(43)26(47)23(44)15(8)36/h4-5H2,1-3H3/q-1.
What are the key properties of [4-[diethoxy(methyl)silyl]-2,3,5,6-tetrafluorophenyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
[4-[diethoxy(methyl)silyl]-2,3,5,6-tetrafluorophenyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 793.28 g/mol, XLogP of 6.06, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[diethoxy(methyl)silyl]-2,3,5,6-tetrafluorophenyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 22239818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).