[benzyl(dimethyl)azaniumyl]carbonyloxy-tris(2,3,4,5,6-pentafluorophenyl)boranuide

C28H13BF15NO2 — CID 139106140

IUPAC[benzyl(dimethyl)azaniumyl]carbonyloxy-tris(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESC[N+](C)(Cc1ccccc1)C(=O)O[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C28H13BF15NO2/c1-45(2,8-9-6-4-3-5-7-9)28(46)47-29(10-13(30)19(36)25(42)20(37)14(10)31,11-15(32)21(38)26(43)22(39)16(11)33)12-17(34)23(40)27(44)24(41)18(12)35/h3-7H,8H2,1-2H3
InChIKeyRADQERUNWBWSDA-UHFFFAOYSA-N
MW691.20 g/mol
LogP6.15
Rot. Bonds6

About [benzyl(dimethyl)azaniumyl]carbonyloxy-tris(2,3,4,5,6-pentafluorophenyl)boranuide

[benzyl(dimethyl)azaniumyl]carbonyloxy-tris(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139106140) has the molecular formula C28H13BF15NO2 and a molecular weight of 691.20 g/mol. Its IUPAC name is [benzyl(dimethyl)azaniumyl]carbonyloxy-tris(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

Compound Name[benzyl(dimethyl)azaniumyl]carbonyloxy-tris(2,3,4,5,6-pentafluorophenyl)boranuide
PubChem CID139106140
Molecular FormulaC28H13BF15NO2
Molecular Weight691.20 g/mol
Exact Mass691.08
IUPAC Name[benzyl(dimethyl)azaniumyl]carbonyloxy-tris(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESC[N+](C)(Cc1ccccc1)C(=O)O[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C28H13BF15NO2/c1-45(2,8-9-6-4-3-5-7-9)28(46)47-29(10-13(30)19(36)25(42)20(37)14(10)31,11-15(32)21(38)26(43)22(39)16(11)33)12-17(34)23(40)27(44)24(41)18(12)35/h3-7H,8H2,1-2H3
InChIKeyRADQERUNWBWSDA-UHFFFAOYSA-N
XLogP6.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.20
LogP ≤ 56.15
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [benzyl(dimethyl)azaniumyl]carbonyloxy-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The IUPAC name of [benzyl(dimethyl)azaniumyl]carbonyloxy-tris(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139106140) is [benzyl(dimethyl)azaniumyl]carbonyloxy-tris(2,3,4,5,6-pentafluorophenyl)boranuide.
What is the SMILES notation for [benzyl(dimethyl)azaniumyl]carbonyloxy-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The canonical SMILES for [benzyl(dimethyl)azaniumyl]carbonyloxy-tris(2,3,4,5,6-pentafluorophenyl)boranuide is C[N+](C)(Cc1ccccc1)C(=O)O[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of [benzyl(dimethyl)azaniumyl]carbonyloxy-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The InChIKey is RADQERUNWBWSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H13BF15NO2/c1-45(2,8-9-6-4-3-5-7-9)28(46)47-29(10-13(30)19(36)25(42)20(37)14(10)31,11-15(32)21(38)26(43)22(39)16(11)33)12-17(34)23(40)27(44)24(41)18(12)35/h3-7H,8H2,1-2H3.
What are the key properties of [benzyl(dimethyl)azaniumyl]carbonyloxy-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
[benzyl(dimethyl)azaniumyl]carbonyloxy-tris(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 691.20 g/mol, XLogP of 6.15, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [benzyl(dimethyl)azaniumyl]carbonyloxy-tris(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139106140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).