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

C44H33B2F15N2Si2 — CID 139112023

IUPACbis(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
SMILESC[Si](C)(C)C1=C(c2c(F)c(F)c(F)c(F)c2F)C([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)[n+]2ccccc2)=C([Si](C)(C)C)[B@-]1(c1ccccc1)[n+]1ccccc1
InChIInChI=1S/C44H33B2F15N2Si2/c1-64(2,3)43-23(24-28(47)34(53)40(59)35(54)29(24)48)25(44(65(4,5)6)45(43,22-16-10-7-11-17-22)62-18-12-8-13-19-62)46(63-20-14-9-15-21-63,26-30(49)36(55)41(60)37(56)31(26)50)27-32(51)38(57)42(61)39(58)33(27)52/h7-21H,1-6H3/t45-/m1/s1
InChIKeyAAWKGOZUHOVDTP-WBVITSLISA-N
MW952.53 g/mol
LogP9.49
Rot. Bonds9

About 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

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 (PubChem CID 139112023) has the molecular formula C44H33B2F15N2Si2 and a molecular weight of 952.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebis(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
PubChem CID139112023
Molecular FormulaC44H33B2F15N2Si2
Molecular Weight952.53 g/mol
Exact Mass952.21
IUPAC Namebis(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
SMILESC[Si](C)(C)C1=C(c2c(F)c(F)c(F)c(F)c2F)C([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)[n+]2ccccc2)=C([Si](C)(C)C)[B@-]1(c1ccccc1)[n+]1ccccc1
InChIInChI=1S/C44H33B2F15N2Si2/c1-64(2,3)43-23(24-28(47)34(53)40(59)35(54)29(24)48)25(44(65(4,5)6)45(43,22-16-10-7-11-17-22)62-18-12-8-13-19-62)46(63-20-14-9-15-21-63,26-30(49)36(55)41(60)37(56)31(26)50)27-32(51)38(57)42(61)39(58)33(27)52/h7-21H,1-6H3/t45-/m1/s1
InChIKeyAAWKGOZUHOVDTP-WBVITSLISA-N
XLogP9.49
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500952.53
LogP ≤ 59.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

Diphenyl-bis[4-(pyridin-3-yl)phenyl]silane
CID 89499878
Pyridine, 4,4'-((2,2'''',3,3'''',5,5'''',6,6''''-octafluoro(1,1':3',1'':3'',1''':3''',1''''-quinquephenyl)-4,4''''-diyl)bis(methylene))bis-
CID 12158472
Chloro-(2,3,4,5,6-pentafluorophenyl)-[(2,3,4,5,6-pentafluorophenyl)-diphenylmethyl]-pyridin-1-ium-1-ylboranuide
CID 139100591
[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
2-bis(2,4,6-trimethylphenyl)phosphanylethyl-(2,3,4,5,6-pentafluorophenyl)-[(E)-pent-1-enyl]-pyridin-1-ium-1-ylboranuide
CID 139159104
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[Si](C)(C)C1=C(c2c(F)c(F)c(F)c(F)c2F)C([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)[n+]2ccccc2)=C([Si](C)(C)C)[B@-]1(c1ccccc1)[n+]1ccccc1.
What is the InChIKey of 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?
The InChIKey is AAWKGOZUHOVDTP-WBVITSLISA-N. The full InChI is InChI=1S/C44H33B2F15N2Si2/c1-64(2,3)43-23(24-28(47)34(53)40(59)35(54)29(24)48)25(44(65(4,5)6)45(43,22-16-10-7-11-17-22)62-18-12-8-13-19-62)46(63-20-14-9-15-21-63,26-30(49)36(55)41(60)37(56)31(26)50)27-32(51)38(57)42(61)39(58)33(27)52/h7-21H,1-6H3/t45-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 952.53 g/mol, XLogP of 9.49, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139112023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).