chloro-(2,3,4,5,6-pentafluorophenyl)-[(2,3,4,5,6-pentafluorophenyl)-diphenylmethyl]-pyridin-1-ium-1-ylboranuide

C30H15BClF10N — CID 139100591

IUPACchloro-(2,3,4,5,6-pentafluorophenyl)-[(2,3,4,5,6-pentafluorophenyl)-diphenylmethyl]-pyridin-1-ium-1-ylboranuide
SMILESFc1c(F)c(F)c([B@@-](Cl)([n+]2ccccc2)C(c2ccccc2)(c2ccccc2)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C30H15BClF10N/c32-31(43-14-8-3-9-15-43,19-22(35)26(39)29(42)27(40)23(19)36)30(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-20(33)24(37)28(41)25(38)21(18)34/h1-15H/t31-/m1/s1
InChIKeyAYSFMTUNXZHSPI-WJOKGBTCSA-N
MW625.70 g/mol
LogP7.38
Rot. Bonds6

About chloro-(2,3,4,5,6-pentafluorophenyl)-[(2,3,4,5,6-pentafluorophenyl)-diphenylmethyl]-pyridin-1-ium-1-ylboranuide

chloro-(2,3,4,5,6-pentafluorophenyl)-[(2,3,4,5,6-pentafluorophenyl)-diphenylmethyl]-pyridin-1-ium-1-ylboranuide (PubChem CID 139100591) has the molecular formula C30H15BClF10N and a molecular weight of 625.70 g/mol. Its IUPAC name is chloro-(2,3,4,5,6-pentafluorophenyl)-[(2,3,4,5,6-pentafluorophenyl)-diphenylmethyl]-pyridin-1-ium-1-ylboranuide.

Molecular Properties

Compound Namechloro-(2,3,4,5,6-pentafluorophenyl)-[(2,3,4,5,6-pentafluorophenyl)-diphenylmethyl]-pyridin-1-ium-1-ylboranuide
PubChem CID139100591
Molecular FormulaC30H15BClF10N
Molecular Weight625.70 g/mol
Exact Mass625.08
IUPAC Namechloro-(2,3,4,5,6-pentafluorophenyl)-[(2,3,4,5,6-pentafluorophenyl)-diphenylmethyl]-pyridin-1-ium-1-ylboranuide
SMILESFc1c(F)c(F)c([B@@-](Cl)([n+]2ccccc2)C(c2ccccc2)(c2ccccc2)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C30H15BClF10N/c32-31(43-14-8-3-9-15-43,19-22(35)26(39)29(42)27(40)23(19)36)30(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-20(33)24(37)28(41)25(38)21(18)34/h1-15H/t31-/m1/s1
InChIKeyAYSFMTUNXZHSPI-WJOKGBTCSA-N
XLogP7.38
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.70
LogP ≤ 57.38
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': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

3-Phenylpyridine
CID 13886
3-Benzhydrylpyridine
CID 77251
4-Benzhydrylpyridine
CID 77252
4-(2,2-Diphenylethenyl)pyridine
CID 4594970
4-[6-(4-Fluorophenyl)-3,4-dihydronaphthalen-1-yl]pyridine
CID 25033735
4-((3'',4''-Difluorobiphenyl-4-yl)methyl)pyridine
CID 46901616
4-(4''-Fluoro-biphenyl-4-ylmethyl)pyridine
CID 49864196
2-Benzhydrylpyridine
CID 77250
4-(1,2-Diphenylethyl)pyridine
CID 242919
3-(2,2-Diphenylethenyl)pyridine
CID 6539811
4-[6-(3,4-Difluorophenyl)-3,4-dihydronaphthalen-1-yl]pyridine
CID 25033658
4-[6-(3,4-Difluorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine
CID 25033809

Frequently Asked Questions

What is the IUPAC name of chloro-(2,3,4,5,6-pentafluorophenyl)-[(2,3,4,5,6-pentafluorophenyl)-diphenylmethyl]-pyridin-1-ium-1-ylboranuide?
The IUPAC name of chloro-(2,3,4,5,6-pentafluorophenyl)-[(2,3,4,5,6-pentafluorophenyl)-diphenylmethyl]-pyridin-1-ium-1-ylboranuide (CID 139100591) is chloro-(2,3,4,5,6-pentafluorophenyl)-[(2,3,4,5,6-pentafluorophenyl)-diphenylmethyl]-pyridin-1-ium-1-ylboranuide.
What is the SMILES notation for chloro-(2,3,4,5,6-pentafluorophenyl)-[(2,3,4,5,6-pentafluorophenyl)-diphenylmethyl]-pyridin-1-ium-1-ylboranuide?
The canonical SMILES for chloro-(2,3,4,5,6-pentafluorophenyl)-[(2,3,4,5,6-pentafluorophenyl)-diphenylmethyl]-pyridin-1-ium-1-ylboranuide is Fc1c(F)c(F)c([B@@-](Cl)([n+]2ccccc2)C(c2ccccc2)(c2ccccc2)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.
What is the InChIKey of chloro-(2,3,4,5,6-pentafluorophenyl)-[(2,3,4,5,6-pentafluorophenyl)-diphenylmethyl]-pyridin-1-ium-1-ylboranuide?
The InChIKey is AYSFMTUNXZHSPI-WJOKGBTCSA-N. The full InChI is InChI=1S/C30H15BClF10N/c32-31(43-14-8-3-9-15-43,19-22(35)26(39)29(42)27(40)23(19)36)30(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-20(33)24(37)28(41)25(38)21(18)34/h1-15H/t31-/m1/s1.
What are the key properties of chloro-(2,3,4,5,6-pentafluorophenyl)-[(2,3,4,5,6-pentafluorophenyl)-diphenylmethyl]-pyridin-1-ium-1-ylboranuide?
chloro-(2,3,4,5,6-pentafluorophenyl)-[(2,3,4,5,6-pentafluorophenyl)-diphenylmethyl]-pyridin-1-ium-1-ylboranuide has a molecular weight of 625.70 g/mol, XLogP of 7.38, 6 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)-[(2,3,4,5,6-pentafluorophenyl)-diphenylmethyl]-pyridin-1-ium-1-ylboranuide is sourced from PubChem (CID 139100591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).