cyclohexyl-hexyl-bis(2-methylpropyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C44H42BF20N — CID 87935682

About cyclohexyl-hexyl-bis(2-methylpropyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

cyclohexyl-hexyl-bis(2-methylpropyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 87935682) has the molecular formula C44H42BF20N and a molecular weight of 975.60 g/mol. Its IUPAC name is cyclohexyl-hexyl-bis(2-methylpropyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: cyclohexyl-hexyl-bis(2-methylpropyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 87935682
• Molecular Formula: C44H42BF20N
• Molecular Weight: 975.60 g/mol
• Exact Mass: 975.31
• IUPAC Name: cyclohexyl-hexyl-bis(2-methylpropyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• SMILES: CCCCCC[N+](CC(C)C)(CC(C)C)C1CCCCC1.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/C24BF20.C20H42N/c26-5-1(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;1-6-7-8-12-15-21(16-18(2)3,17-19(4)5)20-13-10-9-11-14-20/h;18-20H,6-17H2,1-5H3/q-1;+1
• InChIKey: QDCGYGSFMOVLDK-UHFFFAOYSA-N
• XLogP: 11.87
• TPSA: 0.00 Ų
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	975.60
LogP ≤ 5	11.87
H-Bond Donors ≤ 5	0
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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-hexyl-bis(2-methylpropyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of cyclohexyl-hexyl-bis(2-methylpropyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 87935682) is cyclohexyl-hexyl-bis(2-methylpropyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

What is the SMILES notation for cyclohexyl-hexyl-bis(2-methylpropyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The canonical SMILES for cyclohexyl-hexyl-bis(2-methylpropyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is CCCCCC[N+](CC(C)C)(CC(C)C)C1CCCCC1.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 cyclohexyl-hexyl-bis(2-methylpropyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is QDCGYGSFMOVLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.C20H42N/c26-5-1(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;1-6-7-8-12-15-21(16-18(2)3,17-19(4)5)20-13-10-9-11-14-20/h;18-20H,6-17H2,1-5H3/q-1;+1.

What are the key properties of cyclohexyl-hexyl-bis(2-methylpropyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

cyclohexyl-hexyl-bis(2-methylpropyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 975.60 g/mol, XLogP of 11.87, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl-hexyl-bis(2-methylpropyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 87935682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).