butyl-bis[difluoro-(2,3,4-trifluorophenyl)methyl]azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C42H14BF30N — CID 174050248

About butyl-bis[difluoro-(2,3,4-trifluorophenyl)methyl]azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

butyl-bis[difluoro-(2,3,4-trifluorophenyl)methyl]azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 174050248) has the molecular formula C42H14BF30N and a molecular weight of 1113.33 g/mol. Its IUPAC name is butyl-bis[difluoro-(2,3,4-trifluorophenyl)methyl]azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: butyl-bis[difluoro-(2,3,4-trifluorophenyl)methyl]azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 174050248
• Molecular Formula: C42H14BF30N
• Molecular Weight: 1113.33 g/mol
• Exact Mass: 1113.07
• IUPAC Name: butyl-bis[difluoro-(2,3,4-trifluorophenyl)methyl]azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• SMILES: CCCC[NH+](C(F)(F)c1ccc(F)c(F)c1F)C(F)(F)c1ccc(F)c(F)c1F.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.C18H13F10N/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;1-2-3-8-29(17(25,26)9-4-6-11(19)15(23)13(9)21)18(27,28)10-5-7-12(20)16(24)14(10)22/h;4-7H,2-3,8H2,1H3/q-1;/p+1
• InChIKey: BDSYSIWJYKTIPW-UHFFFAOYSA-O
• XLogP: 10.85
• TPSA: 4.44 Ų
• H-Bond Donors: 1
• Rotatable Bonds: 11
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1113.33
LogP ≤ 5	10.85
H-Bond Donors ≤ 5	1
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': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butyl-bis[difluoro-(2,3,4-trifluorophenyl)methyl]azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of butyl-bis[difluoro-(2,3,4-trifluorophenyl)methyl]azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 174050248) is butyl-bis[difluoro-(2,3,4-trifluorophenyl)methyl]azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

What is the SMILES notation for butyl-bis[difluoro-(2,3,4-trifluorophenyl)methyl]azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The canonical SMILES for butyl-bis[difluoro-(2,3,4-trifluorophenyl)methyl]azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is CCCC[NH+](C(F)(F)c1ccc(F)c(F)c1F)C(F)(F)c1ccc(F)c(F)c1F.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 butyl-bis[difluoro-(2,3,4-trifluorophenyl)methyl]azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is BDSYSIWJYKTIPW-UHFFFAOYSA-O. The full InChI is InChI=1S/C24BF20.C18H13F10N/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;1-2-3-8-29(17(25,26)9-4-6-11(19)15(23)13(9)21)18(27,28)10-5-7-12(20)16(24)14(10)22/h;4-7H,2-3,8H2,1H3/q-1;/p+1.

What are the key properties of butyl-bis[difluoro-(2,3,4-trifluorophenyl)methyl]azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

butyl-bis[difluoro-(2,3,4-trifluorophenyl)methyl]azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 1113.33 g/mol, XLogP of 10.85, 11 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for butyl-bis[difluoro-(2,3,4-trifluorophenyl)methyl]azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 174050248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).