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

C62H77BF23N — CID 156853085

IUPACdioctadecyl(2,2,2-trifluoroethyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESCCCCCCCCCCCCCCCCCC[NH+](CCCCCCCCCCCCCCCCCC)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/C38H76F3N.C24BF20/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(37-38(39,40)41)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;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/h3-37H2,1-2H3;/q;-1/p+1
InChIKeyYILPGANDMNWSKS-UHFFFAOYSA-O
MW1284.07 g/mol
LogP18.80
Rot. Bonds39

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

dioctadecyl(2,2,2-trifluoroethyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 156853085) has the molecular formula C62H77BF23N and a molecular weight of 1284.07 g/mol. Its IUPAC name is dioctadecyl(2,2,2-trifluoroethyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

Compound Namedioctadecyl(2,2,2-trifluoroethyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
PubChem CID156853085
Molecular FormulaC62H77BF23N
Molecular Weight1284.07 g/mol
Exact Mass1283.58
IUPAC Namedioctadecyl(2,2,2-trifluoroethyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESCCCCCCCCCCCCCCCCCC[NH+](CCCCCCCCCCCCCCCCCC)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/C38H76F3N.C24BF20/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(37-38(39,40)41)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;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/h3-37H2,1-2H3;/q;-1/p+1
InChIKeyYILPGANDMNWSKS-UHFFFAOYSA-O
XLogP18.80
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds39
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001284.07
LogP ≤ 518.80
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 dioctadecyl(2,2,2-trifluoroethyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The IUPAC name of dioctadecyl(2,2,2-trifluoroethyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 156853085) is dioctadecyl(2,2,2-trifluoroethyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.
What is the SMILES notation for dioctadecyl(2,2,2-trifluoroethyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The canonical SMILES for dioctadecyl(2,2,2-trifluoroethyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is CCCCCCCCCCCCCCCCCC[NH+](CCCCCCCCCCCCCCCCCC)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 dioctadecyl(2,2,2-trifluoroethyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The InChIKey is YILPGANDMNWSKS-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H76F3N.C24BF20/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(37-38(39,40)41)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;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/h3-37H2,1-2H3;/q;-1/p+1.
What are the key properties of dioctadecyl(2,2,2-trifluoroethyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
dioctadecyl(2,2,2-trifluoroethyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 1284.07 g/mol, XLogP of 18.80, 39 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dioctadecyl(2,2,2-trifluoroethyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 156853085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).