dimethyl(phenyl)azanium;tris[(2,3,4,5,6-pentafluorophenyl)methyl]-(triethoxysilylmethyl)boranuide

C36H35BF15NO3Si — CID 139766391

IUPACdimethyl(phenyl)azanium;tris[(2,3,4,5,6-pentafluorophenyl)methyl]-(triethoxysilylmethyl)boranuide
SMILESCCO[Si](C[B-](Cc1c(F)c(F)c(F)c(F)c1F)(Cc1c(F)c(F)c(F)c(F)c1F)Cc1c(F)c(F)c(F)c(F)c1F)(OCC)OCC.C[NH+](C)c1ccccc1
InChIInChI=1S/C28H23BF15O3Si.C8H11N/c1-4-45-48(46-5-2,47-6-3)10-29(7-11-14(30)20(36)26(42)21(37)15(11)31,8-12-16(32)22(38)27(43)23(39)17(12)33)9-13-18(34)24(40)28(44)25(41)19(13)35;1-9(2)8-6-4-3-5-7-8/h4-10H2,1-3H3;3-7H,1-2H3/q-1;/p+1
InChIKeySGJYRNYFWLVYLS-UHFFFAOYSA-O
MW853.55 g/mol
LogP8.92
Rot. Bonds15

About dimethyl(phenyl)azanium;tris[(2,3,4,5,6-pentafluorophenyl)methyl]-(triethoxysilylmethyl)boranuide

dimethyl(phenyl)azanium;tris[(2,3,4,5,6-pentafluorophenyl)methyl]-(triethoxysilylmethyl)boranuide (PubChem CID 139766391) has the molecular formula C36H35BF15NO3Si and a molecular weight of 853.55 g/mol. Its IUPAC name is dimethyl(phenyl)azanium;tris[(2,3,4,5,6-pentafluorophenyl)methyl]-(triethoxysilylmethyl)boranuide.

Molecular Properties

Compound Namedimethyl(phenyl)azanium;tris[(2,3,4,5,6-pentafluorophenyl)methyl]-(triethoxysilylmethyl)boranuide
PubChem CID139766391
Molecular FormulaC36H35BF15NO3Si
Molecular Weight853.55 g/mol
Exact Mass853.22
IUPAC Namedimethyl(phenyl)azanium;tris[(2,3,4,5,6-pentafluorophenyl)methyl]-(triethoxysilylmethyl)boranuide
SMILESCCO[Si](C[B-](Cc1c(F)c(F)c(F)c(F)c1F)(Cc1c(F)c(F)c(F)c(F)c1F)Cc1c(F)c(F)c(F)c(F)c1F)(OCC)OCC.C[NH+](C)c1ccccc1
InChIInChI=1S/C28H23BF15O3Si.C8H11N/c1-4-45-48(46-5-2,47-6-3)10-29(7-11-14(30)20(36)26(42)21(37)15(11)31,8-12-16(32)22(38)27(43)23(39)17(12)33)9-13-18(34)24(40)28(44)25(41)19(13)35;1-9(2)8-6-4-3-5-7-8/h4-10H2,1-3H3;3-7H,1-2H3/q-1;/p+1
InChIKeySGJYRNYFWLVYLS-UHFFFAOYSA-O
XLogP8.92
TPSA32.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.55
LogP ≤ 58.92
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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Frequently Asked Questions

What is the IUPAC name of dimethyl(phenyl)azanium;tris[(2,3,4,5,6-pentafluorophenyl)methyl]-(triethoxysilylmethyl)boranuide?
The IUPAC name of dimethyl(phenyl)azanium;tris[(2,3,4,5,6-pentafluorophenyl)methyl]-(triethoxysilylmethyl)boranuide (CID 139766391) is dimethyl(phenyl)azanium;tris[(2,3,4,5,6-pentafluorophenyl)methyl]-(triethoxysilylmethyl)boranuide.
What is the SMILES notation for dimethyl(phenyl)azanium;tris[(2,3,4,5,6-pentafluorophenyl)methyl]-(triethoxysilylmethyl)boranuide?
The canonical SMILES for dimethyl(phenyl)azanium;tris[(2,3,4,5,6-pentafluorophenyl)methyl]-(triethoxysilylmethyl)boranuide is CCO[Si](C[B-](Cc1c(F)c(F)c(F)c(F)c1F)(Cc1c(F)c(F)c(F)c(F)c1F)Cc1c(F)c(F)c(F)c(F)c1F)(OCC)OCC.C[NH+](C)c1ccccc1.
What is the InChIKey of dimethyl(phenyl)azanium;tris[(2,3,4,5,6-pentafluorophenyl)methyl]-(triethoxysilylmethyl)boranuide?
The InChIKey is SGJYRNYFWLVYLS-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H23BF15O3Si.C8H11N/c1-4-45-48(46-5-2,47-6-3)10-29(7-11-14(30)20(36)26(42)21(37)15(11)31,8-12-16(32)22(38)27(43)23(39)17(12)33)9-13-18(34)24(40)28(44)25(41)19(13)35;1-9(2)8-6-4-3-5-7-8/h4-10H2,1-3H3;3-7H,1-2H3/q-1;/p+1.
What are the key properties of dimethyl(phenyl)azanium;tris[(2,3,4,5,6-pentafluorophenyl)methyl]-(triethoxysilylmethyl)boranuide?
dimethyl(phenyl)azanium;tris[(2,3,4,5,6-pentafluorophenyl)methyl]-(triethoxysilylmethyl)boranuide has a molecular weight of 853.55 g/mol, XLogP of 8.92, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl(phenyl)azanium;tris[(2,3,4,5,6-pentafluorophenyl)methyl]-(triethoxysilylmethyl)boranuide is sourced from PubChem (CID 139766391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).