[(2R)-2-bis(2,3,4,5,6-pentafluorophenyl)phosphanylpropyl]-(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide

C26H12BF15NP — CID 139164876

About [(2R)-2-bis(2,3,4,5,6-pentafluorophenyl)phosphanylpropyl]-(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide

[(2R)-2-bis(2,3,4,5,6-pentafluorophenyl)phosphanylpropyl]-(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide (PubChem CID 139164876) has the molecular formula C26H12BF15NP and a molecular weight of 665.15 g/mol. Its IUPAC name is [(2R)-2-bis(2,3,4,5,6-pentafluorophenyl)phosphanylpropyl]-(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide.

Molecular Properties

• Compound Name: [(2R)-2-bis(2,3,4,5,6-pentafluorophenyl)phosphanylpropyl]-(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide
• PubChem CID: 139164876
• Molecular Formula: C26H12BF15NP
• Molecular Weight: 665.15 g/mol
• Exact Mass: 665.06
• IUPAC Name: [(2R)-2-bis(2,3,4,5,6-pentafluorophenyl)phosphanylpropyl]-(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide
• SMILES: C[C@H](C[B@@H-](c1c(F)c(F)c(F)c(F)c1F)[n+]1ccccc1)P(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/C26H12BF15NP/c1-8(7-27(43-5-3-2-4-6-43)9-10(28)12(30)14(32)13(31)11(9)29)44(25-21(39)17(35)15(33)18(36)22(25)40)26-23(41)19(37)16(34)20(38)24(26)42/h2-6,8,27H,7H2,1H3/t8-,27+/m1/s1
• InChIKey: CKRKXGSZCUMBOL-FZWUBBAYSA-N
• XLogP: 6.06
• TPSA: 3.88 Ų
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.15
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

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': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-bis(2,3,4,5,6-pentafluorophenyl)phosphanylpropyl]-(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide?

The IUPAC name of [(2R)-2-bis(2,3,4,5,6-pentafluorophenyl)phosphanylpropyl]-(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide (CID 139164876) is [(2R)-2-bis(2,3,4,5,6-pentafluorophenyl)phosphanylpropyl]-(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide.

What is the SMILES notation for [(2R)-2-bis(2,3,4,5,6-pentafluorophenyl)phosphanylpropyl]-(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide?

The canonical SMILES for [(2R)-2-bis(2,3,4,5,6-pentafluorophenyl)phosphanylpropyl]-(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide is C[C@H](C[B@@H-](c1c(F)c(F)c(F)c(F)c1F)[n+]1ccccc1)P(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.

What is the InChIKey of [(2R)-2-bis(2,3,4,5,6-pentafluorophenyl)phosphanylpropyl]-(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide?

The InChIKey is CKRKXGSZCUMBOL-FZWUBBAYSA-N. The full InChI is InChI=1S/C26H12BF15NP/c1-8(7-27(43-5-3-2-4-6-43)9-10(28)12(30)14(32)13(31)11(9)29)44(25-21(39)17(35)15(33)18(36)22(25)40)26-23(41)19(37)16(34)20(38)24(26)42/h2-6,8,27H,7H2,1H3/t8-,27+/m1/s1.

What are the key properties of [(2R)-2-bis(2,3,4,5,6-pentafluorophenyl)phosphanylpropyl]-(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide?

[(2R)-2-bis(2,3,4,5,6-pentafluorophenyl)phosphanylpropyl]-(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide has a molecular weight of 665.15 g/mol, XLogP of 6.06, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-bis(2,3,4,5,6-pentafluorophenyl)phosphanylpropyl]-(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide is sourced from PubChem (CID 139164876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).