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

C39H31BF23N — CID 162740138

IUPACdihexyl(3,3,3-trifluoropropyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESCCCCCC[NH+](CCCCCC)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
InChIInChI=1S/C24BF20.C15H30F3N/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;1-3-5-7-9-12-19(13-10-8-6-4-2)14-11-15(16,17)18/h;3-14H2,1-2H3/q-1;/p+1
InChIKeyFVRNQIRJYKPCAN-UHFFFAOYSA-O
MW961.45 g/mol
LogP9.83
Rot. Bonds16

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

dihexyl(3,3,3-trifluoropropyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 162740138) has the molecular formula C39H31BF23N and a molecular weight of 961.45 g/mol. Its IUPAC name is dihexyl(3,3,3-trifluoropropyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

Compound Namedihexyl(3,3,3-trifluoropropyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
PubChem CID162740138
Molecular FormulaC39H31BF23N
Molecular Weight961.45 g/mol
Exact Mass961.22
IUPAC Namedihexyl(3,3,3-trifluoropropyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESCCCCCC[NH+](CCCCCC)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
InChIInChI=1S/C24BF20.C15H30F3N/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;1-3-5-7-9-12-19(13-10-8-6-4-2)14-11-15(16,17)18/h;3-14H2,1-2H3/q-1;/p+1
InChIKeyFVRNQIRJYKPCAN-UHFFFAOYSA-O
XLogP9.83
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500961.45
LogP ≤ 59.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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'}

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Frequently Asked Questions

What is the IUPAC name of dihexyl(3,3,3-trifluoropropyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The IUPAC name of dihexyl(3,3,3-trifluoropropyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 162740138) is dihexyl(3,3,3-trifluoropropyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.
What is the SMILES notation for dihexyl(3,3,3-trifluoropropyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The canonical SMILES for dihexyl(3,3,3-trifluoropropyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is CCCCCC[NH+](CCCCCC)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 dihexyl(3,3,3-trifluoropropyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The InChIKey is FVRNQIRJYKPCAN-UHFFFAOYSA-O. The full InChI is InChI=1S/C24BF20.C15H30F3N/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;1-3-5-7-9-12-19(13-10-8-6-4-2)14-11-15(16,17)18/h;3-14H2,1-2H3/q-1;/p+1.
What are the key properties of dihexyl(3,3,3-trifluoropropyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
dihexyl(3,3,3-trifluoropropyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 961.45 g/mol, XLogP of 9.83, 16 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dihexyl(3,3,3-trifluoropropyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 162740138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).