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

C51H57BF5NP2 — CID 139159105

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

bis[2-bis(2,4,6-trimethylphenyl)phosphanylethyl]-(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide (PubChem CID 139159105) has the molecular formula C51H57BF5NP2 and a molecular weight of 851.77 g/mol. Its IUPAC name is bis[2-bis(2,4,6-trimethylphenyl)phosphanylethyl]-(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide.

Molecular Properties

• Compound Name: bis[2-bis(2,4,6-trimethylphenyl)phosphanylethyl]-(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide
• PubChem CID: 139159105
• Molecular Formula: C51H57BF5NP2
• Molecular Weight: 851.77 g/mol
• Exact Mass: 851.40
• IUPAC Name: bis[2-bis(2,4,6-trimethylphenyl)phosphanylethyl]-(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide
• SMILES: Cc1cc(C)c(P(CC[B-](CCP(c2c(C)cc(C)cc2C)c2c(C)cc(C)cc2C)(c2c(F)c(F)c(F)c(F)c2F)[n+]2ccccc2)c2c(C)cc(C)cc2C)c(C)c1
• InChI: InChI=1S/C51H57BF5NP2/c1-30-22-34(5)48(35(6)23-30)59(49-36(7)24-31(2)25-37(49)8)20-16-52(58-18-14-13-15-19-58,42-43(53)45(55)47(57)46(56)44(42)54)17-21-60(50-38(9)26-32(3)27-39(50)10)51-40(11)28-33(4)29-41(51)12/h13-15,18-19,22-29H,16-17,20-21H2,1-12H3
• InChIKey: QVMKRCVJGNHJAW-UHFFFAOYSA-N
• XLogP: 11.34
• TPSA: 3.88 Ų
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.77
LogP ≤ 5	11.34
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 bis[2-bis(2,4,6-trimethylphenyl)phosphanylethyl]-(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide?

The IUPAC name of bis[2-bis(2,4,6-trimethylphenyl)phosphanylethyl]-(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide (CID 139159105) is bis[2-bis(2,4,6-trimethylphenyl)phosphanylethyl]-(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide.

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

The canonical SMILES for bis[2-bis(2,4,6-trimethylphenyl)phosphanylethyl]-(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide is Cc1cc(C)c(P(CC[B-](CCP(c2c(C)cc(C)cc2C)c2c(C)cc(C)cc2C)(c2c(F)c(F)c(F)c(F)c2F)[n+]2ccccc2)c2c(C)cc(C)cc2C)c(C)c1.

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

The InChIKey is QVMKRCVJGNHJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H57BF5NP2/c1-30-22-34(5)48(35(6)23-30)59(49-36(7)24-31(2)25-37(49)8)20-16-52(58-18-14-13-15-19-58,42-43(53)45(55)47(57)46(56)44(42)54)17-21-60(50-38(9)26-32(3)27-39(50)10)51-40(11)28-33(4)29-41(51)12/h13-15,18-19,22-29H,16-17,20-21H2,1-12H3.

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

bis[2-bis(2,4,6-trimethylphenyl)phosphanylethyl]-(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide has a molecular weight of 851.77 g/mol, XLogP of 11.34, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for bis[2-bis(2,4,6-trimethylphenyl)phosphanylethyl]-(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide is sourced from PubChem (CID 139159105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).