tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tetraoctylazanium

C56H68BF20N — CID 142462618

IUPACtetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tetraoctylazanium
SMILESCCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC.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/C32H68N.C24BF20/c1-5-9-13-17-21-25-29-33(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4;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/h5-32H2,1-4H3;/q+1;-1
InChIKeyNNRPBKVDDMTIQQ-UHFFFAOYSA-N
MW1145.94 g/mol
LogP17.09
Rot. Bonds32

About tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tetraoctylazanium

tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tetraoctylazanium (PubChem CID 142462618) has the molecular formula C56H68BF20N and a molecular weight of 1145.94 g/mol. Its IUPAC name is tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tetraoctylazanium.

Molecular Properties

Compound Nametetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tetraoctylazanium
PubChem CID142462618
Molecular FormulaC56H68BF20N
Molecular Weight1145.94 g/mol
Exact Mass1145.51
IUPAC Nametetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tetraoctylazanium
SMILESCCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC.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/C32H68N.C24BF20/c1-5-9-13-17-21-25-29-33(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4;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/h5-32H2,1-4H3;/q+1;-1
InChIKeyNNRPBKVDDMTIQQ-UHFFFAOYSA-N
XLogP17.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds32
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001145.94
LogP ≤ 517.09
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;tetraoctylazanium?
The IUPAC name of tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tetraoctylazanium (CID 142462618) is tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tetraoctylazanium.
What is the SMILES notation for tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tetraoctylazanium?
The canonical SMILES for tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tetraoctylazanium is CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC.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;tetraoctylazanium?
The InChIKey is NNRPBKVDDMTIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H68N.C24BF20/c1-5-9-13-17-21-25-29-33(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4;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/h5-32H2,1-4H3;/q+1;-1.
What are the key properties of tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tetraoctylazanium?
tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tetraoctylazanium has a molecular weight of 1145.94 g/mol, XLogP of 17.09, 32 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;tetraoctylazanium is sourced from PubChem (CID 142462618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).