[2-[dimethyl-(2,3,4,5,6-pentafluorophenyl)silyl]-4-(2,3,4,5,6-pentafluorophenyl)-1-(N-phenylanilino)-5-trimethylsilylborol-3-yl]-methyl-(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide

C45H33B2F15N2Si2 — CID 139122557

IUPAC[2-[dimethyl-(2,3,4,5,6-pentafluorophenyl)silyl]-4-(2,3,4,5,6-pentafluorophenyl)-1-(N-phenylanilino)-5-trimethylsilylborol-3-yl]-methyl-(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide
SMILESC[B@-](C1=C([Si](C)(C)c2c(F)c(F)c(F)c(F)c2F)B(N(c2ccccc2)c2ccccc2)C([Si](C)(C)C)=C1c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)[n+]1ccccc1
InChIInChI=1S/C45H33B2F15N2Si2/c1-47(63-20-14-9-15-21-63,27-30(50)34(54)37(57)35(55)31(27)51)26-24(25-28(48)32(52)36(56)33(53)29(25)49)44(65(2,3)4)46(64(22-16-10-7-11-17-22)23-18-12-8-13-19-23)45(26)66(5,6)43-41(61)39(59)38(58)40(60)42(43)62/h7-21H,1-6H3/t47-/m0/s1
InChIKeyXZSLBIHFJKABSL-MFERNQICSA-N
MW964.54 g/mol
LogP11.63
Rot. Bonds10

About [2-[dimethyl-(2,3,4,5,6-pentafluorophenyl)silyl]-4-(2,3,4,5,6-pentafluorophenyl)-1-(N-phenylanilino)-5-trimethylsilylborol-3-yl]-methyl-(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide

[2-[dimethyl-(2,3,4,5,6-pentafluorophenyl)silyl]-4-(2,3,4,5,6-pentafluorophenyl)-1-(N-phenylanilino)-5-trimethylsilylborol-3-yl]-methyl-(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide (PubChem CID 139122557) has the molecular formula C45H33B2F15N2Si2 and a molecular weight of 964.54 g/mol. Its IUPAC name is [2-[dimethyl-(2,3,4,5,6-pentafluorophenyl)silyl]-4-(2,3,4,5,6-pentafluorophenyl)-1-(N-phenylanilino)-5-trimethylsilylborol-3-yl]-methyl-(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide.

Molecular Properties

Compound Name[2-[dimethyl-(2,3,4,5,6-pentafluorophenyl)silyl]-4-(2,3,4,5,6-pentafluorophenyl)-1-(N-phenylanilino)-5-trimethylsilylborol-3-yl]-methyl-(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide
PubChem CID139122557
Molecular FormulaC45H33B2F15N2Si2
Molecular Weight964.54 g/mol
Exact Mass964.21
IUPAC Name[2-[dimethyl-(2,3,4,5,6-pentafluorophenyl)silyl]-4-(2,3,4,5,6-pentafluorophenyl)-1-(N-phenylanilino)-5-trimethylsilylborol-3-yl]-methyl-(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide
SMILESC[B@-](C1=C([Si](C)(C)c2c(F)c(F)c(F)c(F)c2F)B(N(c2ccccc2)c2ccccc2)C([Si](C)(C)C)=C1c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)[n+]1ccccc1
InChIInChI=1S/C45H33B2F15N2Si2/c1-47(63-20-14-9-15-21-63,27-30(50)34(54)37(57)35(55)31(27)51)26-24(25-28(48)32(52)36(56)33(53)29(25)49)44(65(2,3)4)46(64(22-16-10-7-11-17-22)23-18-12-8-13-19-23)45(26)66(5,6)43-41(61)39(59)38(58)40(60)42(43)62/h7-21H,1-6H3/t47-/m0/s1
InChIKeyXZSLBIHFJKABSL-MFERNQICSA-N
XLogP11.63
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500964.54
LogP ≤ 511.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

4-(4-fluorophenyl)-N-[4-(4-fluorophenyl)phenyl]-N-(4-pyridin-4-ylphenyl)aniline
CID 102430683
Dimethyl-[7-[methyl-(2,3,4,5,6-pentafluorophenyl)boranyl]-6-(2,3,4,5,6-pentafluorophenyl)-5-trimethylsilylquinolin-8-yl]-(2,3,4,5,6-pentafluorophenyl)silane
CID 122223291
Dimethyl-[6-[methyl-(2,3,4,5,6-pentafluorophenyl)boranyl]-7-(2,3,4,5,6-pentafluorophenyl)-8-trimethylsilylquinolin-5-yl]-(2,3,4,5,6-pentafluorophenyl)silane
CID 134951968
Chloro-(2,3,4,5,6-pentafluorophenyl)-[(2,3,4,5,6-pentafluorophenyl)-diphenylmethyl]-pyridin-1-ium-1-ylboranuide
CID 139100591
bis(2,3,4,5,6-pentafluorophenyl)-[(1S)-4-(2,3,4,5,6-pentafluorophenyl)-1-phenyl-1-pyridin-1-ium-1-yl-2,5-bis(trimethylsilyl)-1-boranuidacyclopenta-2,4-dien-3-yl]-pyridin-1-ium-1-ylboranuide
CID 139112023
Bis[2-bis(2,4,6-trimethylphenyl)phosphanylethyl]-(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide
CID 139159105
2-Bis(2,4,6-trimethylphenyl)phosphanylethyl-bis(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide
CID 139161816
methyl-(2,3,4,5,6-pentafluorophenyl)-[(E)-1-(2,3,4,5,6-pentafluorophenyl)-2-trimethylsilylprop-1-enyl]-pyridin-1-ium-1-ylboranuide
CID 139174430
chloro-(2,3,4,5,6-pentafluorophenyl)-[(E)-1-(2,3,4,5,6-pentafluorophenyl)-2-trimethylsilylprop-1-enyl]-pyridin-1-ium-1-ylboranuide
CID 139174432
chloro-(2,3,4,5,6-pentafluorophenyl)-[(E)-1-(2,3,4,5,6-pentafluorophenyl)-2,4-bis(trimethylsilyl)but-1-en-3-ynyl]-pyridin-1-ium-1-ylboranuide
CID 139174434
chloro-(2,3,4,5,6-pentafluorophenyl)-[(3E,5E)-5-(2,3,4,5,6-pentafluorophenyl)-1,3,6,8-tetrakis(trimethylsilyl)octa-3,5-dien-1,7-diyn-4-yl]-pyridin-1-ium-1-ylboranuide
CID 139174439
chloro-(2,3,4,5,6-pentafluorophenyl)-[(2E,4E)-4-(2,3,4,5,6-pentafluorophenyl)-2,5-bis(trimethylsilyl)hexa-2,4-dien-3-yl]-pyridin-1-ium-1-ylboranuide
CID 139174440

Frequently Asked Questions

What is the IUPAC name of [2-[dimethyl-(2,3,4,5,6-pentafluorophenyl)silyl]-4-(2,3,4,5,6-pentafluorophenyl)-1-(N-phenylanilino)-5-trimethylsilylborol-3-yl]-methyl-(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide?
The IUPAC name of [2-[dimethyl-(2,3,4,5,6-pentafluorophenyl)silyl]-4-(2,3,4,5,6-pentafluorophenyl)-1-(N-phenylanilino)-5-trimethylsilylborol-3-yl]-methyl-(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide (CID 139122557) is [2-[dimethyl-(2,3,4,5,6-pentafluorophenyl)silyl]-4-(2,3,4,5,6-pentafluorophenyl)-1-(N-phenylanilino)-5-trimethylsilylborol-3-yl]-methyl-(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide.
What is the SMILES notation for [2-[dimethyl-(2,3,4,5,6-pentafluorophenyl)silyl]-4-(2,3,4,5,6-pentafluorophenyl)-1-(N-phenylanilino)-5-trimethylsilylborol-3-yl]-methyl-(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide?
The canonical SMILES for [2-[dimethyl-(2,3,4,5,6-pentafluorophenyl)silyl]-4-(2,3,4,5,6-pentafluorophenyl)-1-(N-phenylanilino)-5-trimethylsilylborol-3-yl]-methyl-(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide is C[B@-](C1=C([Si](C)(C)c2c(F)c(F)c(F)c(F)c2F)B(N(c2ccccc2)c2ccccc2)C([Si](C)(C)C)=C1c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)[n+]1ccccc1.
What is the InChIKey of [2-[dimethyl-(2,3,4,5,6-pentafluorophenyl)silyl]-4-(2,3,4,5,6-pentafluorophenyl)-1-(N-phenylanilino)-5-trimethylsilylborol-3-yl]-methyl-(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide?
The InChIKey is XZSLBIHFJKABSL-MFERNQICSA-N. The full InChI is InChI=1S/C45H33B2F15N2Si2/c1-47(63-20-14-9-15-21-63,27-30(50)34(54)37(57)35(55)31(27)51)26-24(25-28(48)32(52)36(56)33(53)29(25)49)44(65(2,3)4)46(64(22-16-10-7-11-17-22)23-18-12-8-13-19-23)45(26)66(5,6)43-41(61)39(59)38(58)40(60)42(43)62/h7-21H,1-6H3/t47-/m0/s1.
What are the key properties of [2-[dimethyl-(2,3,4,5,6-pentafluorophenyl)silyl]-4-(2,3,4,5,6-pentafluorophenyl)-1-(N-phenylanilino)-5-trimethylsilylborol-3-yl]-methyl-(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide?
[2-[dimethyl-(2,3,4,5,6-pentafluorophenyl)silyl]-4-(2,3,4,5,6-pentafluorophenyl)-1-(N-phenylanilino)-5-trimethylsilylborol-3-yl]-methyl-(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide has a molecular weight of 964.54 g/mol, XLogP of 11.63, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[dimethyl-(2,3,4,5,6-pentafluorophenyl)silyl]-4-(2,3,4,5,6-pentafluorophenyl)-1-(N-phenylanilino)-5-trimethylsilylborol-3-yl]-methyl-(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide is sourced from PubChem (CID 139122557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).