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

C72H100BF20N — CID 87378207

IUPACtetradodecylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESCCCCCCCCCCCC[N+](CCCCCCCCCCCC)(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/C48H100N.C24BF20/c1-5-9-13-17-21-25-29-33-37-41-45-49(46-42-38-34-30-26-22-18-14-10-6-2,47-43-39-35-31-27-23-19-15-11-7-3)48-44-40-36-32-28-24-20-16-12-8-4;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/h5-48H2,1-4H3;/q+1;-1
InChIKeyGJCZANCUTLZMNJ-UHFFFAOYSA-N
MW1370.37 g/mol
LogP23.33
Rot. Bonds48

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

tetradodecylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 87378207) has the molecular formula C72H100BF20N and a molecular weight of 1370.37 g/mol. Its IUPAC name is tetradodecylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

Compound Nametetradodecylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
PubChem CID87378207
Molecular FormulaC72H100BF20N
Molecular Weight1370.37 g/mol
Exact Mass1369.76
IUPAC Nametetradodecylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESCCCCCCCCCCCC[N+](CCCCCCCCCCCC)(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/C48H100N.C24BF20/c1-5-9-13-17-21-25-29-33-37-41-45-49(46-42-38-34-30-26-22-18-14-10-6-2,47-43-39-35-31-27-23-19-15-11-7-3)48-44-40-36-32-28-24-20-16-12-8-4;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/h5-48H2,1-4H3;/q+1;-1
InChIKeyGJCZANCUTLZMNJ-UHFFFAOYSA-N
XLogP23.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds48
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001370.37
LogP ≤ 523.33
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 tetradodecylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The IUPAC name of tetradodecylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 87378207) is tetradodecylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.
What is the SMILES notation for tetradodecylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The canonical SMILES for tetradodecylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is CCCCCCCCCCCC[N+](CCCCCCCCCCCC)(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 tetradodecylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The InChIKey is GJCZANCUTLZMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H100N.C24BF20/c1-5-9-13-17-21-25-29-33-37-41-45-49(46-42-38-34-30-26-22-18-14-10-6-2,47-43-39-35-31-27-23-19-15-11-7-3)48-44-40-36-32-28-24-20-16-12-8-4;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/h5-48H2,1-4H3;/q+1;-1.
What are the key properties of tetradodecylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
tetradodecylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 1370.37 g/mol, XLogP of 23.33, 48 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tetradodecylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 87378207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).