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

C27H23BClF10NSi2 — CID 139174434

IUPACchloro-(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
SMILESC[Si](C)(C)C#C/C(=C(\c1c(F)c(F)c(F)c(F)c1F)[B@-](Cl)(c1c(F)c(F)c(F)c(F)c1F)[n+]1ccccc1)[Si](C)(C)C
InChIInChI=1S/C27H23BClF10NSi2/c1-41(2,3)13-10-14(42(4,5)6)16(15-18(30)22(34)26(38)23(35)19(15)31)28(29,40-11-8-7-9-12-40)17-20(32)24(36)27(39)25(37)21(17)33/h7-9,11-12H,1-6H3/b16-14-/t28-/m1/s1
InChIKeyIJHGNIQESDMIJN-CKFLREPLSA-N
MW653.91 g/mol
LogP7.55
Rot. Bonds5

About 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

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 (PubChem CID 139174434) has the molecular formula C27H23BClF10NSi2 and a molecular weight of 653.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namechloro-(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
PubChem CID139174434
Molecular FormulaC27H23BClF10NSi2
Molecular Weight653.91 g/mol
Exact Mass653.10
IUPAC Namechloro-(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
SMILESC[Si](C)(C)C#C/C(=C(\c1c(F)c(F)c(F)c(F)c1F)[B@-](Cl)(c1c(F)c(F)c(F)c(F)c1F)[n+]1ccccc1)[Si](C)(C)C
InChIInChI=1S/C27H23BClF10NSi2/c1-41(2,3)13-10-14(42(4,5)6)16(15-18(30)22(34)26(38)23(35)19(15)31)28(29,40-11-8-7-9-12-40)17-20(32)24(36)27(39)25(37)21(17)33/h7-9,11-12H,1-6H3/b16-14-/t28-/m1/s1
InChIKeyIJHGNIQESDMIJN-CKFLREPLSA-N
XLogP7.55
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.91
LogP ≤ 57.55
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

(Z)-N,N-dimethyl-3-pyridin-3-yl-3-(4-trimethylsilylphenyl)prop-2-en-1-amine
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3-[(E)-2-phenyl-1-[4-(trifluoromethyl)phenyl]but-1-enyl]pyridine
CID 12111118
[(E)-2-(4-fluorophenyl)ethenyl]-dimethyl-pyridin-2-ylsilane
CID 101516553
3-[(2,3,4,5-Tetrafluorophenyl)ethynyl]pyridine
CID 102532072
3-[[4-[(2-Iodotetrafluorophenyl)ethynyl]phenyl]ethynyl]pyridine
CID 129881386
2-(4-Fluorophenyl)-3-(trimethylsilylethynyl)pyridine
CID 132279551
dimethyl-[(E)-1-phenyl-2-[4-(trifluoromethyl)phenyl]but-1-enyl]-pyridin-2-ylsilane
CID 135057932
CID 138967245
CID 138967245
[1-(2-Chloroprop-2-enyl)-3,5-dimethylidenecyclohexyl]methyl-bis(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide
CID 139052701
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
[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[Si](C)(C)C#C/C(=C(\c1c(F)c(F)c(F)c(F)c1F)[B@-](Cl)(c1c(F)c(F)c(F)c(F)c1F)[n+]1ccccc1)[Si](C)(C)C.
What is the InChIKey of 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?
The InChIKey is IJHGNIQESDMIJN-CKFLREPLSA-N. The full InChI is InChI=1S/C27H23BClF10NSi2/c1-41(2,3)13-10-14(42(4,5)6)16(15-18(30)22(34)26(38)23(35)19(15)31)28(29,40-11-8-7-9-12-40)17-20(32)24(36)27(39)25(37)21(17)33/h7-9,11-12H,1-6H3/b16-14-/t28-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 653.91 g/mol, XLogP of 7.55, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139174434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).