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

C37H41BClF10NSi4 — CID 139174439

IUPACchloro-(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
SMILESC[Si](C)(C)C#C/C(=C(C(=C(\C#C[Si](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/C37H41BClF10NSi4/c1-51(2,3)20-16-22(53(7,8)9)24(25-28(40)32(44)36(48)33(45)29(25)41)26(23(54(10,11)12)17-21-52(4,5)6)38(39,50-18-14-13-15-19-50)27-30(42)34(46)37(49)35(47)31(27)43/h13-15,18-19H,1-12H3/b24-22-,26-23-/t38-/m1/s1
InChIKeyYVEKEJATGIHVAG-YWGIEVJYSA-N
MW848.33 g/mol
LogP10.61
Rot. Bonds7

About 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

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 (PubChem CID 139174439) has the molecular formula C37H41BClF10NSi4 and a molecular weight of 848.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namechloro-(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
PubChem CID139174439
Molecular FormulaC37H41BClF10NSi4
Molecular Weight848.33 g/mol
Exact Mass847.19
IUPAC Namechloro-(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
SMILESC[Si](C)(C)C#C/C(=C(C(=C(\C#C[Si](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/C37H41BClF10NSi4/c1-51(2,3)20-16-22(53(7,8)9)24(25-28(40)32(44)36(48)33(45)29(25)41)26(23(54(10,11)12)17-21-52(4,5)6)38(39,50-18-14-13-15-19-50)27-30(42)34(46)37(49)35(47)31(27)43/h13-15,18-19H,1-12H3/b24-22-,26-23-/t38-/m1/s1
InChIKeyYVEKEJATGIHVAG-YWGIEVJYSA-N
XLogP10.61
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.33
LogP ≤ 510.61
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[Si](C)(C)C#C/C(=C(C(=C(\C#C[Si](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)-[(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?
The InChIKey is YVEKEJATGIHVAG-YWGIEVJYSA-N. The full InChI is InChI=1S/C37H41BClF10NSi4/c1-51(2,3)20-16-22(53(7,8)9)24(25-28(40)32(44)36(48)33(45)29(25)41)26(23(54(10,11)12)17-21-52(4,5)6)38(39,50-18-14-13-15-19-50)27-30(42)34(46)37(49)35(47)31(27)43/h13-15,18-19H,1-12H3/b24-22-,26-23-/t38-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 848.33 g/mol, XLogP of 10.61, 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)-[(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 is sourced from PubChem (CID 139174439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).