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

C38H25BF23N — CID 162740144

IUPACdicyclohexyl(2,2,2-trifluoroethyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESFC(F)(F)C[NH+](C1CCCCC1)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
InChIInChI=1S/C24BF20.C14H24F3N/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;15-14(16,17)11-18(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h;12-13H,1-11H2/q-1;/p+1
InChIKeySQYHOISYTKTICI-UHFFFAOYSA-O
MW943.39 g/mol
LogP8.94
Rot. Bonds7

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

dicyclohexyl(2,2,2-trifluoroethyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 162740144) has the molecular formula C38H25BF23N and a molecular weight of 943.39 g/mol. Its IUPAC name is dicyclohexyl(2,2,2-trifluoroethyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

Compound Namedicyclohexyl(2,2,2-trifluoroethyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
PubChem CID162740144
Molecular FormulaC38H25BF23N
Molecular Weight943.39 g/mol
Exact Mass943.17
IUPAC Namedicyclohexyl(2,2,2-trifluoroethyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESFC(F)(F)C[NH+](C1CCCCC1)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
InChIInChI=1S/C24BF20.C14H24F3N/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;15-14(16,17)11-18(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h;12-13H,1-11H2/q-1;/p+1
InChIKeySQYHOISYTKTICI-UHFFFAOYSA-O
XLogP8.94
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500943.39
LogP ≤ 58.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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'}

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Frequently Asked Questions

What is the IUPAC name of dicyclohexyl(2,2,2-trifluoroethyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The IUPAC name of dicyclohexyl(2,2,2-trifluoroethyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 162740144) is dicyclohexyl(2,2,2-trifluoroethyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.
What is the SMILES notation for dicyclohexyl(2,2,2-trifluoroethyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The canonical SMILES for dicyclohexyl(2,2,2-trifluoroethyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is FC(F)(F)C[NH+](C1CCCCC1)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 dicyclohexyl(2,2,2-trifluoroethyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The InChIKey is SQYHOISYTKTICI-UHFFFAOYSA-O. The full InChI is InChI=1S/C24BF20.C14H24F3N/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;15-14(16,17)11-18(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h;12-13H,1-11H2/q-1;/p+1.
What are the key properties of dicyclohexyl(2,2,2-trifluoroethyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
dicyclohexyl(2,2,2-trifluoroethyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 943.39 g/mol, XLogP of 8.94, 7 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclohexyl(2,2,2-trifluoroethyl)azanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 162740144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).