(2,5-difluorophenyl)-(1,1,2,2,2-pentafluoroethyl)-propylazanium;tetrakis(1,1,2,2,3,3-hexafluorononyl)boranuide

C47H63BF31N — CID 22638120

About (2,5-difluorophenyl)-(1,1,2,2,2-pentafluoroethyl)-propylazanium;tetrakis(1,1,2,2,3,3-hexafluorononyl)boranuide

(2,5-difluorophenyl)-(1,1,2,2,2-pentafluoroethyl)-propylazanium;tetrakis(1,1,2,2,3,3-hexafluorononyl)boranuide (PubChem CID 22638120) has the molecular formula C47H63BF31N and a molecular weight of 1241.78 g/mol. Its IUPAC name is (2,5-difluorophenyl)-(1,1,2,2,2-pentafluoroethyl)-propylazanium;tetrakis(1,1,2,2,3,3-hexafluorononyl)boranuide.

Molecular Properties

• Compound Name: (2,5-difluorophenyl)-(1,1,2,2,2-pentafluoroethyl)-propylazanium;tetrakis(1,1,2,2,3,3-hexafluorononyl)boranuide
• PubChem CID: 22638120
• Molecular Formula: C47H63BF31N
• Molecular Weight: 1241.78 g/mol
• Exact Mass: 1241.46
• IUPAC Name: (2,5-difluorophenyl)-(1,1,2,2,2-pentafluoroethyl)-propylazanium;tetrakis(1,1,2,2,3,3-hexafluorononyl)boranuide
• SMILES: CCCCCCC(F)(F)C(F)(F)C(F)(F)[B-](C(F)(F)C(F)(F)C(F)(F)CCCCCC)(C(F)(F)C(F)(F)C(F)(F)CCCCCC)C(F)(F)C(F)(F)C(F)(F)CCCCCC.CCC[NH+](c1cc(F)ccc1F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C36H52BF24.C11H10F7N/c1-5-9-13-17-21-25(38,39)29(46,47)33(54,55)37(34(56,57)30(48,49)26(40,41)22-18-14-10-6-2,35(58,59)31(50,51)27(42,43)23-19-15-11-7-3)36(60,61)32(52,53)28(44,45)24-20-16-12-8-4;1-2-5-19(11(17,18)10(14,15)16)9-6-7(12)3-4-8(9)13/h5-24H2,1-4H3;3-4,6H,2,5H2,1H3/q-1;/p+1
• InChIKey: OTFVZWNEODBOTC-UHFFFAOYSA-O
• XLogP: 20.14
• TPSA: 4.44 Ų
• H-Bond Donors: 1
• Rotatable Bonds: 36
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1241.78
LogP ≤ 5	20.14
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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,5-difluorophenyl)-(1,1,2,2,2-pentafluoroethyl)-propylazanium;tetrakis(1,1,2,2,3,3-hexafluorononyl)boranuide?

The IUPAC name of (2,5-difluorophenyl)-(1,1,2,2,2-pentafluoroethyl)-propylazanium;tetrakis(1,1,2,2,3,3-hexafluorononyl)boranuide (CID 22638120) is (2,5-difluorophenyl)-(1,1,2,2,2-pentafluoroethyl)-propylazanium;tetrakis(1,1,2,2,3,3-hexafluorononyl)boranuide.

What is the SMILES notation for (2,5-difluorophenyl)-(1,1,2,2,2-pentafluoroethyl)-propylazanium;tetrakis(1,1,2,2,3,3-hexafluorononyl)boranuide?

The canonical SMILES for (2,5-difluorophenyl)-(1,1,2,2,2-pentafluoroethyl)-propylazanium;tetrakis(1,1,2,2,3,3-hexafluorononyl)boranuide is CCCCCCC(F)(F)C(F)(F)C(F)(F)[B-](C(F)(F)C(F)(F)C(F)(F)CCCCCC)(C(F)(F)C(F)(F)C(F)(F)CCCCCC)C(F)(F)C(F)(F)C(F)(F)CCCCCC.CCC[NH+](c1cc(F)ccc1F)C(F)(F)C(F)(F)F.

What is the InChIKey of (2,5-difluorophenyl)-(1,1,2,2,2-pentafluoroethyl)-propylazanium;tetrakis(1,1,2,2,3,3-hexafluorononyl)boranuide?

The InChIKey is OTFVZWNEODBOTC-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H52BF24.C11H10F7N/c1-5-9-13-17-21-25(38,39)29(46,47)33(54,55)37(34(56,57)30(48,49)26(40,41)22-18-14-10-6-2,35(58,59)31(50,51)27(42,43)23-19-15-11-7-3)36(60,61)32(52,53)28(44,45)24-20-16-12-8-4;1-2-5-19(11(17,18)10(14,15)16)9-6-7(12)3-4-8(9)13/h5-24H2,1-4H3;3-4,6H,2,5H2,1H3/q-1;/p+1.

What are the key properties of (2,5-difluorophenyl)-(1,1,2,2,2-pentafluoroethyl)-propylazanium;tetrakis(1,1,2,2,3,3-hexafluorononyl)boranuide?

(2,5-difluorophenyl)-(1,1,2,2,2-pentafluoroethyl)-propylazanium;tetrakis(1,1,2,2,3,3-hexafluorononyl)boranuide has a molecular weight of 1241.78 g/mol, XLogP of 20.14, 36 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-difluorophenyl)-(1,1,2,2,2-pentafluoroethyl)-propylazanium;tetrakis(1,1,2,2,3,3-hexafluorononyl)boranuide is sourced from PubChem (CID 22638120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).