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

C36H33BF15NO — CID 22239776

IUPAC(4-hydroxyphenyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide;tributylazanium
SMILESCCCC[NH+](CCCC)CCCC.Oc1ccc([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)cc1
InChIInChI=1S/C24H5BF15O.C12H27N/c26-10-7(11(27)17(33)22(38)16(10)32)25(5-1-3-6(41)4-2-5,8-12(28)18(34)23(39)19(35)13(8)29)9-14(30)20(36)24(40)21(37)15(9)31;1-4-7-10-13(11-8-5-2)12-9-6-3/h1-4,41H;4-12H2,1-3H3/q-1;/p+1
InChIKeyHFCRVCCBKVAQMW-UHFFFAOYSA-O
MW791.45 g/mol
LogP7.13
Rot. Bonds13

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

(4-hydroxyphenyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide;tributylazanium (PubChem CID 22239776) has the molecular formula C36H33BF15NO and a molecular weight of 791.45 g/mol. Its IUPAC name is (4-hydroxyphenyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide;tributylazanium.

Molecular Properties

Compound Name(4-hydroxyphenyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide;tributylazanium
PubChem CID22239776
Molecular FormulaC36H33BF15NO
Molecular Weight791.45 g/mol
Exact Mass791.24
IUPAC Name(4-hydroxyphenyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide;tributylazanium
SMILESCCCC[NH+](CCCC)CCCC.Oc1ccc([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)cc1
InChIInChI=1S/C24H5BF15O.C12H27N/c26-10-7(11(27)17(33)22(38)16(10)32)25(5-1-3-6(41)4-2-5,8-12(28)18(34)23(39)19(35)13(8)29)9-14(30)20(36)24(40)21(37)15(9)31;1-4-7-10-13(11-8-5-2)12-9-6-3/h1-4,41H;4-12H2,1-3H3/q-1;/p+1
InChIKeyHFCRVCCBKVAQMW-UHFFFAOYSA-O
XLogP7.13
TPSA24.67 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.45
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 (4-hydroxyphenyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide;tributylazanium?
The IUPAC name of (4-hydroxyphenyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide;tributylazanium (CID 22239776) is (4-hydroxyphenyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide;tributylazanium.
What is the SMILES notation for (4-hydroxyphenyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide;tributylazanium?
The canonical SMILES for (4-hydroxyphenyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide;tributylazanium is CCCC[NH+](CCCC)CCCC.Oc1ccc([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)cc1.
What is the InChIKey of (4-hydroxyphenyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide;tributylazanium?
The InChIKey is HFCRVCCBKVAQMW-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H5BF15O.C12H27N/c26-10-7(11(27)17(33)22(38)16(10)32)25(5-1-3-6(41)4-2-5,8-12(28)18(34)23(39)19(35)13(8)29)9-14(30)20(36)24(40)21(37)15(9)31;1-4-7-10-13(11-8-5-2)12-9-6-3/h1-4,41H;4-12H2,1-3H3/q-1;/p+1.
What are the key properties of (4-hydroxyphenyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide;tributylazanium?
(4-hydroxyphenyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide;tributylazanium has a molecular weight of 791.45 g/mol, XLogP of 7.13, 13 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxyphenyl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide;tributylazanium is sourced from PubChem (CID 22239776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).