bis(2,3,4,5,6-pentafluorophenyl)-(2-phenylethynyl)-[(2S)-2-phenyl-2-piperidin-1-ium-1-ylethyl]boranuide

C33H24BF10N — CID 139043122

IUPACbis(2,3,4,5,6-pentafluorophenyl)-(2-phenylethynyl)-[(2S)-2-phenyl-2-piperidin-1-ium-1-ylethyl]boranuide
SMILESFc1c(F)c(F)c([B-](C#Cc2ccccc2)(C[C@@H](c2ccccc2)[NH+]2CCCCC2)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C33H23BF10N/c35-24-22(25(36)29(40)32(43)28(24)39)34(15-14-19-10-4-1-5-11-19,23-26(37)30(41)33(44)31(42)27(23)38)18-21(20-12-6-2-7-13-20)45-16-8-3-9-17-45/h1-2,4-7,10-13,21H,3,8-9,16-18H2/q-1/p+1/t21-/m0/s1
InChIKeyMYLHBOSFGPAVCV-NRFANRHFSA-O
MW635.35 g/mol
LogP6.04
Rot. Bonds6

About bis(2,3,4,5,6-pentafluorophenyl)-(2-phenylethynyl)-[(2S)-2-phenyl-2-piperidin-1-ium-1-ylethyl]boranuide

bis(2,3,4,5,6-pentafluorophenyl)-(2-phenylethynyl)-[(2S)-2-phenyl-2-piperidin-1-ium-1-ylethyl]boranuide (PubChem CID 139043122) has the molecular formula C33H24BF10N and a molecular weight of 635.35 g/mol. Its IUPAC name is bis(2,3,4,5,6-pentafluorophenyl)-(2-phenylethynyl)-[(2S)-2-phenyl-2-piperidin-1-ium-1-ylethyl]boranuide.

Molecular Properties

Compound Namebis(2,3,4,5,6-pentafluorophenyl)-(2-phenylethynyl)-[(2S)-2-phenyl-2-piperidin-1-ium-1-ylethyl]boranuide
PubChem CID139043122
Molecular FormulaC33H24BF10N
Molecular Weight635.35 g/mol
Exact Mass635.18
IUPAC Namebis(2,3,4,5,6-pentafluorophenyl)-(2-phenylethynyl)-[(2S)-2-phenyl-2-piperidin-1-ium-1-ylethyl]boranuide
SMILESFc1c(F)c(F)c([B-](C#Cc2ccccc2)(C[C@@H](c2ccccc2)[NH+]2CCCCC2)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C33H23BF10N/c35-24-22(25(36)29(40)32(43)28(24)39)34(15-14-19-10-4-1-5-11-19,23-26(37)30(41)33(44)31(42)27(23)38)18-21(20-12-6-2-7-13-20)45-16-8-3-9-17-45/h1-2,4-7,10-13,21H,3,8-9,16-18H2/q-1/p+1/t21-/m0/s1
InChIKeyMYLHBOSFGPAVCV-NRFANRHFSA-O
XLogP6.04
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.35
LogP ≤ 56.04
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of bis(2,3,4,5,6-pentafluorophenyl)-(2-phenylethynyl)-[(2S)-2-phenyl-2-piperidin-1-ium-1-ylethyl]boranuide?
The IUPAC name of bis(2,3,4,5,6-pentafluorophenyl)-(2-phenylethynyl)-[(2S)-2-phenyl-2-piperidin-1-ium-1-ylethyl]boranuide (CID 139043122) is bis(2,3,4,5,6-pentafluorophenyl)-(2-phenylethynyl)-[(2S)-2-phenyl-2-piperidin-1-ium-1-ylethyl]boranuide.
What is the SMILES notation for bis(2,3,4,5,6-pentafluorophenyl)-(2-phenylethynyl)-[(2S)-2-phenyl-2-piperidin-1-ium-1-ylethyl]boranuide?
The canonical SMILES for bis(2,3,4,5,6-pentafluorophenyl)-(2-phenylethynyl)-[(2S)-2-phenyl-2-piperidin-1-ium-1-ylethyl]boranuide is Fc1c(F)c(F)c([B-](C#Cc2ccccc2)(C[C@@H](c2ccccc2)[NH+]2CCCCC2)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.
What is the InChIKey of bis(2,3,4,5,6-pentafluorophenyl)-(2-phenylethynyl)-[(2S)-2-phenyl-2-piperidin-1-ium-1-ylethyl]boranuide?
The InChIKey is MYLHBOSFGPAVCV-NRFANRHFSA-O. The full InChI is InChI=1S/C33H23BF10N/c35-24-22(25(36)29(40)32(43)28(24)39)34(15-14-19-10-4-1-5-11-19,23-26(37)30(41)33(44)31(42)27(23)38)18-21(20-12-6-2-7-13-20)45-16-8-3-9-17-45/h1-2,4-7,10-13,21H,3,8-9,16-18H2/q-1/p+1/t21-/m0/s1.
What are the key properties of bis(2,3,4,5,6-pentafluorophenyl)-(2-phenylethynyl)-[(2S)-2-phenyl-2-piperidin-1-ium-1-ylethyl]boranuide?
bis(2,3,4,5,6-pentafluorophenyl)-(2-phenylethynyl)-[(2S)-2-phenyl-2-piperidin-1-ium-1-ylethyl]boranuide has a molecular weight of 635.35 g/mol, XLogP of 6.04, 6 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,3,4,5,6-pentafluorophenyl)-(2-phenylethynyl)-[(2S)-2-phenyl-2-piperidin-1-ium-1-ylethyl]boranuide is sourced from PubChem (CID 139043122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).