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

C29H29BClF10NSi2 — CID 139174440

IUPACchloro-(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
SMILESC/C(=C(C(=C(/C)[Si](C)(C)C)\[B@-](Cl)(c1c(F)c(F)c(F)c(F)c1F)[n+]1ccccc1)/c1c(F)c(F)c(F)c(F)c1F)[Si](C)(C)C
InChIInChI=1S/C29H29BClF10NSi2/c1-14(43(3,4)5)16(17-20(32)24(36)28(40)25(37)21(17)33)18(15(2)44(6,7)8)30(31,42-12-10-9-11-13-42)19-22(34)26(38)29(41)27(39)23(19)35/h9-13H,1-8H3/b16-14-,18-15-/t30-/m1/s1
InChIKeyDWGWIXWHSJUCBX-UEJNMFQJSA-N
MW683.98 g/mol
LogP8.89
Rot. Bonds7

About 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

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 (PubChem CID 139174440) has the molecular formula C29H29BClF10NSi2 and a molecular weight of 683.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namechloro-(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
PubChem CID139174440
Molecular FormulaC29H29BClF10NSi2
Molecular Weight683.98 g/mol
Exact Mass683.15
IUPAC Namechloro-(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
SMILESC/C(=C(C(=C(/C)[Si](C)(C)C)\[B@-](Cl)(c1c(F)c(F)c(F)c(F)c1F)[n+]1ccccc1)/c1c(F)c(F)c(F)c(F)c1F)[Si](C)(C)C
InChIInChI=1S/C29H29BClF10NSi2/c1-14(43(3,4)5)16(17-20(32)24(36)28(40)25(37)21(17)33)18(15(2)44(6,7)8)30(31,42-12-10-9-11-13-42)19-22(34)26(38)29(41)27(39)23(19)35/h9-13H,1-8H3/b16-14-,18-15-/t30-/m1/s1
InChIKeyDWGWIXWHSJUCBX-UEJNMFQJSA-N
XLogP8.89
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.98
LogP ≤ 58.89
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': 'polyene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

4-((3'',4''-Difluorobiphenyl-4-yl)methyl)pyridine
CID 46901616
4-(4''-Fluoro-biphenyl-4-ylmethyl)pyridine
CID 49864196
3-(2,2-Diphenylethenyl)pyridine
CID 6539811
1-Benzyl-3-phenylpyridin-1-ium chloride
CID 15944981
cis-[3-(4-Fluoro-phenyl)-3-pyridin-3-yl-allyl]-dimethyl-amine;C2H4O4
CID 12717112
(Z)-3-(3-fluorophenyl)-N,N-dimethyl-3-pyridin-3-ylprop-2-en-1-amine
CID 44284253
N-[2-(3-fluorophenyl)ethyl]-N-(2-pyridin-3-ylethyl)propan-1-amine;hydrobromide
CID 45263780
2,5-Bis(4-fluorophenyl)pyridine
CID 44308109
4-{4-[4-(4-Fluoro-phenyl)-3,6-dihydro-2H-pyridin-1-yl]-butyl}-pyridine
CID 44327733
3-[(2-Fluorophenyl)-[4-(trifluoromethyl)phenyl]methyl]pyridine
CID 56672365
(Z)-N,N-dimethyl-3-pyridin-3-yl-3-(4-trimethylsilylphenyl)prop-2-en-1-amine
CID 44284296
Trimethyl-[2-pyridin-2-yl-4-(trifluoromethyl)phenyl]silane
CID 134845338

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C(=C(C(=C(/C)[Si](C)(C)C)\[B@-](Cl)(c1c(F)c(F)c(F)c(F)c1F)[n+]1ccccc1)/c1c(F)c(F)c(F)c(F)c1F)[Si](C)(C)C.
What is the InChIKey of 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?
The InChIKey is DWGWIXWHSJUCBX-UEJNMFQJSA-N. The full InChI is InChI=1S/C29H29BClF10NSi2/c1-14(43(3,4)5)16(17-20(32)24(36)28(40)25(37)21(17)33)18(15(2)44(6,7)8)30(31,42-12-10-9-11-13-42)19-22(34)26(38)29(41)27(39)23(19)35/h9-13H,1-8H3/b16-14-,18-15-/t30-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 683.98 g/mol, XLogP of 8.89, 7 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)-[(2E,4E)-4-(2,3,4,5,6-pentafluorophenyl)-2,5-bis(trimethylsilyl)hexa-2,4-dien-3-yl]-pyridin-1-ium-1-ylboranuide is sourced from PubChem (CID 139174440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).