dioctadecyl(3,3,3-trifluoropropyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C63H79BF23N — CID 156853059

About dioctadecyl(3,3,3-trifluoropropyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

dioctadecyl(3,3,3-trifluoropropyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 156853059) has the molecular formula C63H79BF23N and a molecular weight of 1298.10 g/mol. Its IUPAC name is dioctadecyl(3,3,3-trifluoropropyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: dioctadecyl(3,3,3-trifluoropropyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 156853059
• Molecular Formula: C63H79BF23N
• Molecular Weight: 1298.10 g/mol
• Exact Mass: 1297.59
• IUPAC Name: dioctadecyl(3,3,3-trifluoropropyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• SMILES: CCCCCCCCCCCCCCCCCC[NH+](CCCCCCCCCCCCCCCCCC)CCC(F)(F)F.Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
• InChI: InChI=1S/C39H78F3N.C24BF20/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-43(38-35-39(40,41)42)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;26-5-1(6(27)14(35)21(42)13(5)34)25(2-7(28)15(36)22(43)16(37)8(2)29,3-9(30)17(38)23(44)18(39)10(3)31)4-11(32)19(40)24(45)20(41)12(4)33/h3-38H2,1-2H3;/q;-1/p+1
• InChIKey: IFOQBIOGKCUTBI-UHFFFAOYSA-O
• XLogP: 19.19
• TPSA: 4.44 Ų
• H-Bond Donors: 1
• Rotatable Bonds: 40
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1298.10
LogP ≤ 5	19.19
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'}

Frequently Asked Questions

What is the IUPAC name of dioctadecyl(3,3,3-trifluoropropyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of dioctadecyl(3,3,3-trifluoropropyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 156853059) is dioctadecyl(3,3,3-trifluoropropyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

What is the SMILES notation for dioctadecyl(3,3,3-trifluoropropyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The canonical SMILES for dioctadecyl(3,3,3-trifluoropropyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is CCCCCCCCCCCCCCCCCC[NH+](CCCCCCCCCCCCCCCCCC)CCC(F)(F)F.Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.

What is the InChIKey of dioctadecyl(3,3,3-trifluoropropyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is IFOQBIOGKCUTBI-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H78F3N.C24BF20/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-43(38-35-39(40,41)42)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;26-5-1(6(27)14(35)21(42)13(5)34)25(2-7(28)15(36)22(43)16(37)8(2)29,3-9(30)17(38)23(44)18(39)10(3)31)4-11(32)19(40)24(45)20(41)12(4)33/h3-38H2,1-2H3;/q;-1/p+1.

What are the key properties of dioctadecyl(3,3,3-trifluoropropyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

dioctadecyl(3,3,3-trifluoropropyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 1298.10 g/mol, XLogP of 19.19, 40 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for dioctadecyl(3,3,3-trifluoropropyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 156853059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).