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

C36H28BF20N — CID 11814877

IUPACtetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tributylazanium
SMILESCCCC[NH+](CCCC)CCCC.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.C12H27N/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;1-4-7-10-13(11-8-5-2)12-9-6-3/h;4-12H2,1-3H3/q-1;/p+1
InChIKeyPKOLCPGOUTYGFF-UHFFFAOYSA-O
MW865.40 g/mol
LogP8.12
Rot. Bonds13

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

tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tributylazanium (PubChem CID 11814877) has the molecular formula C36H28BF20N and a molecular weight of 865.40 g/mol. Its IUPAC name is tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tributylazanium.

Molecular Properties

Compound Nametetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tributylazanium
PubChem CID11814877
Molecular FormulaC36H28BF20N
Molecular Weight865.40 g/mol
Exact Mass865.20
IUPAC Nametetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tributylazanium
SMILESCCCC[NH+](CCCC)CCCC.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.C12H27N/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;1-4-7-10-13(11-8-5-2)12-9-6-3/h;4-12H2,1-3H3/q-1;/p+1
InChIKeyPKOLCPGOUTYGFF-UHFFFAOYSA-O
XLogP8.12
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.40
LogP ≤ 58.12
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 tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tributylazanium?
The IUPAC name of tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tributylazanium (CID 11814877) is tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tributylazanium.
What is the SMILES notation for tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tributylazanium?
The canonical SMILES for tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tributylazanium is CCCC[NH+](CCCC)CCCC.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;tributylazanium?
The InChIKey is PKOLCPGOUTYGFF-UHFFFAOYSA-O. The full InChI is InChI=1S/C24BF20.C12H27N/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;1-4-7-10-13(11-8-5-2)12-9-6-3/h;4-12H2,1-3H3/q-1;/p+1.
What are the key properties of tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tributylazanium?
tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;tributylazanium has a molecular weight of 865.40 g/mol, XLogP of 8.12, 13 rotatable bonds, 1 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;tributylazanium is sourced from PubChem (CID 11814877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).