1,1,2,2,3,3-hexafluorononyl(1,1,2,2,2-pentafluoroethyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene;tetrakis(2-methylpentyl)boranuide

C50H67BF27N — CID 22637397

About 1,1,2,2,3,3-hexafluorononyl(1,1,2,2,2-pentafluoroethyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene;tetrakis(2-methylpentyl)boranuide

1,1,2,2,3,3-hexafluorononyl(1,1,2,2,2-pentafluoroethyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene;tetrakis(2-methylpentyl)boranuide (PubChem CID 22637397) has the molecular formula C50H67BF27N and a molecular weight of 1205.85 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluorononyl(1,1,2,2,2-pentafluoroethyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene;tetrakis(2-methylpentyl)boranuide.

Molecular Properties

• Compound Name: 1,1,2,2,3,3-hexafluorononyl(1,1,2,2,2-pentafluoroethyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene;tetrakis(2-methylpentyl)boranuide
• PubChem CID: 22637397
• Molecular Formula: C50H67BF27N
• Molecular Weight: 1205.85 g/mol
• Exact Mass: 1205.49
• IUPAC Name: 1,1,2,2,3,3-hexafluorononyl(1,1,2,2,2-pentafluoroethyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene;tetrakis(2-methylpentyl)boranuide
• SMILES: CCCC(C)C[B-](CC(C)CCC)(CC(C)CCC)CC(C)CCC.CCCCCCC(F)(F)C(F)(F)C(F)(F)[NH2+]C(F)(F)C(F)(F)F.Fc1c(F)c(F)c(-c2c(C(F)(F)F)c(F)c(F)c(F)c2C(F)(F)C(F)(F)F)c(F)c1F
• InChI: InChI=1S/C24H52B.C15F16.C11H14F11N/c1-9-13-21(5)17-25(18-22(6)14-10-2,19-23(7)15-11-3)20-24(8)16-12-4;16-5-2(6(17)10(21)12(23)9(5)20)1-3(13(24,25)15(29,30)31)7(18)11(22)8(19)4(1)14(26,27)28;1-2-3-4-5-6-7(12,13)8(14,15)10(19,20)23-11(21,22)9(16,17)18/h21-24H,9-20H2,1-8H3;;23H,2-6H2,1H3/q-1;;/p+1
• InChIKey: ATEZRAYHIVKQPO-UHFFFAOYSA-O
• XLogP: 20.86
• TPSA: 16.61 Ų
• H-Bond Donors: 1
• Rotatable Bonds: 27
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1205.85
LogP ≤ 5	20.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3-hexafluorononyl(1,1,2,2,2-pentafluoroethyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene;tetrakis(2-methylpentyl)boranuide?

The IUPAC name of 1,1,2,2,3,3-hexafluorononyl(1,1,2,2,2-pentafluoroethyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene;tetrakis(2-methylpentyl)boranuide (CID 22637397) is 1,1,2,2,3,3-hexafluorononyl(1,1,2,2,2-pentafluoroethyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene;tetrakis(2-methylpentyl)boranuide.

What is the SMILES notation for 1,1,2,2,3,3-hexafluorononyl(1,1,2,2,2-pentafluoroethyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene;tetrakis(2-methylpentyl)boranuide?

The canonical SMILES for 1,1,2,2,3,3-hexafluorononyl(1,1,2,2,2-pentafluoroethyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene;tetrakis(2-methylpentyl)boranuide is CCCC(C)C[B-](CC(C)CCC)(CC(C)CCC)CC(C)CCC.CCCCCCC(F)(F)C(F)(F)C(F)(F)[NH2+]C(F)(F)C(F)(F)F.Fc1c(F)c(F)c(-c2c(C(F)(F)F)c(F)c(F)c(F)c2C(F)(F)C(F)(F)F)c(F)c1F.

What is the InChIKey of 1,1,2,2,3,3-hexafluorononyl(1,1,2,2,2-pentafluoroethyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene;tetrakis(2-methylpentyl)boranuide?

The InChIKey is ATEZRAYHIVKQPO-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H52B.C15F16.C11H14F11N/c1-9-13-21(5)17-25(18-22(6)14-10-2,19-23(7)15-11-3)20-24(8)16-12-4;16-5-2(6(17)10(21)12(23)9(5)20)1-3(13(24,25)15(29,30)31)7(18)11(22)8(19)4(1)14(26,27)28;1-2-3-4-5-6-7(12,13)8(14,15)10(19,20)23-11(21,22)9(16,17)18/h21-24H,9-20H2,1-8H3;;23H,2-6H2,1H3/q-1;;/p+1.

What are the key properties of 1,1,2,2,3,3-hexafluorononyl(1,1,2,2,2-pentafluoroethyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene;tetrakis(2-methylpentyl)boranuide?

1,1,2,2,3,3-hexafluorononyl(1,1,2,2,2-pentafluoroethyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene;tetrakis(2-methylpentyl)boranuide has a molecular weight of 1205.85 g/mol, XLogP of 20.86, 27 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,2,2,3,3-hexafluorononyl(1,1,2,2,2-pentafluoroethyl)azanium;1,2,3,4,5-pentafluoro-6-[3,4,5-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)phenyl]benzene;tetrakis(2-methylpentyl)boranuide is sourced from PubChem (CID 22637397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).