tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tridodecyl(methyl)azanium

C61H78BF20N — CID 90017066

IUPACtetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tridodecyl(methyl)azanium
SMILESCCCCCCCCCCCC[N+](C)(CCCCCCCCCCCC)CCCCCCCCCCCC.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/C37H78N.C24BF20/c1-5-8-11-14-17-20-23-26-29-32-35-38(4,36-33-30-27-24-21-18-15-12-9-6-2)37-34-31-28-25-22-19-16-13-10-7-3;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/h5-37H2,1-4H3;/q+1;-1
InChIKeyJLMWQJOUHCOQCZ-UHFFFAOYSA-N
MW1216.07 g/mol
LogP19.04
Rot. Bonds37

About tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tridodecyl(methyl)azanium

tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tridodecyl(methyl)azanium (PubChem CID 90017066) has the molecular formula C61H78BF20N and a molecular weight of 1216.07 g/mol. Its IUPAC name is tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tridodecyl(methyl)azanium.

Molecular Properties

Compound Nametetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tridodecyl(methyl)azanium
PubChem CID90017066
Molecular FormulaC61H78BF20N
Molecular Weight1216.07 g/mol
Exact Mass1215.59
IUPAC Nametetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tridodecyl(methyl)azanium
SMILESCCCCCCCCCCCC[N+](C)(CCCCCCCCCCCC)CCCCCCCCCCCC.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/C37H78N.C24BF20/c1-5-8-11-14-17-20-23-26-29-32-35-38(4,36-33-30-27-24-21-18-15-12-9-6-2)37-34-31-28-25-22-19-16-13-10-7-3;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/h5-37H2,1-4H3;/q+1;-1
InChIKeyJLMWQJOUHCOQCZ-UHFFFAOYSA-N
XLogP19.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds37
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001216.07
LogP ≤ 519.04
H-Bond Donors ≤ 50
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tridodecyl(methyl)azanium?
The IUPAC name of tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tridodecyl(methyl)azanium (CID 90017066) is tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tridodecyl(methyl)azanium.
What is the SMILES notation for tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tridodecyl(methyl)azanium?
The canonical SMILES for tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tridodecyl(methyl)azanium is CCCCCCCCCCCC[N+](C)(CCCCCCCCCCCC)CCCCCCCCCCCC.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 tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tridodecyl(methyl)azanium?
The InChIKey is JLMWQJOUHCOQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H78N.C24BF20/c1-5-8-11-14-17-20-23-26-29-32-35-38(4,36-33-30-27-24-21-18-15-12-9-6-2)37-34-31-28-25-22-19-16-13-10-7-3;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/h5-37H2,1-4H3;/q+1;-1.
What are the key properties of tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tridodecyl(methyl)azanium?
tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tridodecyl(methyl)azanium has a molecular weight of 1216.07 g/mol, XLogP of 19.04, 37 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tridodecyl(methyl)azanium is sourced from PubChem (CID 90017066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).