[(4-tert-butylphenyl)azaniumyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide

C28H15BF15N — CID 139168702

IUPAC[(4-tert-butylphenyl)azaniumyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESCC(C)(C)c1ccc([NH2+][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/C28H15BF15N/c1-28(2,3)8-4-6-9(7-5-8)45-29(10-13(30)19(36)25(42)20(37)14(10)31,11-15(32)21(38)26(43)22(39)16(11)33)12-17(34)23(40)27(44)24(41)18(12)35/h4-7H,45H2,1-3H3
InChIKeyOUHPVKHJLYWLJZ-UHFFFAOYSA-N
MW661.22 g/mol
LogP5.93
Rot. Bonds5

About [(4-tert-butylphenyl)azaniumyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide

[(4-tert-butylphenyl)azaniumyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139168702) has the molecular formula C28H15BF15N and a molecular weight of 661.22 g/mol. Its IUPAC name is [(4-tert-butylphenyl)azaniumyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

Compound Name[(4-tert-butylphenyl)azaniumyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide
PubChem CID139168702
Molecular FormulaC28H15BF15N
Molecular Weight661.22 g/mol
Exact Mass661.11
IUPAC Name[(4-tert-butylphenyl)azaniumyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESCC(C)(C)c1ccc([NH2+][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/C28H15BF15N/c1-28(2,3)8-4-6-9(7-5-8)45-29(10-13(30)19(36)25(42)20(37)14(10)31,11-15(32)21(38)26(43)22(39)16(11)33)12-17(34)23(40)27(44)24(41)18(12)35/h4-7H,45H2,1-3H3
InChIKeyOUHPVKHJLYWLJZ-UHFFFAOYSA-N
XLogP5.93
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.22
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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'}

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Frequently Asked Questions

What is the IUPAC name of [(4-tert-butylphenyl)azaniumyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The IUPAC name of [(4-tert-butylphenyl)azaniumyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139168702) is [(4-tert-butylphenyl)azaniumyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide.
What is the SMILES notation for [(4-tert-butylphenyl)azaniumyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The canonical SMILES for [(4-tert-butylphenyl)azaniumyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide is CC(C)(C)c1ccc([NH2+][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-tert-butylphenyl)azaniumyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The InChIKey is OUHPVKHJLYWLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H15BF15N/c1-28(2,3)8-4-6-9(7-5-8)45-29(10-13(30)19(36)25(42)20(37)14(10)31,11-15(32)21(38)26(43)22(39)16(11)33)12-17(34)23(40)27(44)24(41)18(12)35/h4-7H,45H2,1-3H3.
What are the key properties of [(4-tert-butylphenyl)azaniumyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
[(4-tert-butylphenyl)azaniumyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 661.22 g/mol, XLogP of 5.93, 5 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-tert-butylphenyl)azaniumyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139168702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).