didodecyl(2,2,2-trifluoroethyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C50H53BF23N — CID 156853083

IUPACdidodecyl(2,2,2-trifluoroethyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESCCCCCCCCCCCC[NH+](CCCCCCCCCCCC)CC(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/C26H52F3N.C24BF20/c1-3-5-7-9-11-13-15-17-19-21-23-30(25-26(27,28)29)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/h3-25H2,1-2H3;/q;-1/p+1
InChIKeyPMFWWPIVVQLUJV-UHFFFAOYSA-O
MW1115.75 g/mol
LogP14.12
Rot. Bonds27

About didodecyl(2,2,2-trifluoroethyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

didodecyl(2,2,2-trifluoroethyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 156853083) has the molecular formula C50H53BF23N and a molecular weight of 1115.75 g/mol. Its IUPAC name is didodecyl(2,2,2-trifluoroethyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

Compound Namedidodecyl(2,2,2-trifluoroethyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
PubChem CID156853083
Molecular FormulaC50H53BF23N
Molecular Weight1115.75 g/mol
Exact Mass1115.39
IUPAC Namedidodecyl(2,2,2-trifluoroethyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESCCCCCCCCCCCC[NH+](CCCCCCCCCCCC)CC(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/C26H52F3N.C24BF20/c1-3-5-7-9-11-13-15-17-19-21-23-30(25-26(27,28)29)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/h3-25H2,1-2H3;/q;-1/p+1
InChIKeyPMFWWPIVVQLUJV-UHFFFAOYSA-O
XLogP14.12
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds27
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001115.75
LogP ≤ 514.12
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'}

Analyze didodecyl(2,2,2-trifluoroethyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of didodecyl(2,2,2-trifluoroethyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The IUPAC name of didodecyl(2,2,2-trifluoroethyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 156853083) is didodecyl(2,2,2-trifluoroethyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.
What is the SMILES notation for didodecyl(2,2,2-trifluoroethyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The canonical SMILES for didodecyl(2,2,2-trifluoroethyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is CCCCCCCCCCCC[NH+](CCCCCCCCCCCC)CC(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 didodecyl(2,2,2-trifluoroethyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The InChIKey is PMFWWPIVVQLUJV-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H52F3N.C24BF20/c1-3-5-7-9-11-13-15-17-19-21-23-30(25-26(27,28)29)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/h3-25H2,1-2H3;/q;-1/p+1.
What are the key properties of didodecyl(2,2,2-trifluoroethyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
didodecyl(2,2,2-trifluoroethyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 1115.75 g/mol, XLogP of 14.12, 27 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for didodecyl(2,2,2-trifluoroethyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 156853083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).