[4-(4-boronooxyphenyl)phenyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide

C30H10B2F15O3- — CID 87559514

IUPAC[4-(4-boronooxyphenyl)phenyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESOB(O)Oc1ccc(-c2ccc([B-](c3c(F)c(F)c(F)c(F)c3F)(c3c(F)c(F)c(F)c(F)c3F)c3c(F)c(F)c(F)c(F)c3F)cc2)cc1
InChIInChI=1S/C30H10B2F15O3/c33-16-13(17(34)23(40)28(45)22(16)39)32(14-18(35)24(41)29(46)25(42)19(14)36,15-20(37)26(43)30(47)27(44)21(15)38)11-5-1-9(2-6-11)10-3-7-12(8-4-10)50-31(48)49/h1-8,48-49H/q-1
InChIKeyXKBOMVZQXXQHKU-UHFFFAOYSA-N
MW725.00 g/mol
LogP5.17
Rot. Bonds7

About [4-(4-boronooxyphenyl)phenyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide

[4-(4-boronooxyphenyl)phenyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 87559514) has the molecular formula C30H10B2F15O3- and a molecular weight of 725.00 g/mol. Its IUPAC name is [4-(4-boronooxyphenyl)phenyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

Compound Name[4-(4-boronooxyphenyl)phenyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide
PubChem CID87559514
Molecular FormulaC30H10B2F15O3-
Molecular Weight725.00 g/mol
Exact Mass725.06
IUPAC Name[4-(4-boronooxyphenyl)phenyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESOB(O)Oc1ccc(-c2ccc([B-](c3c(F)c(F)c(F)c(F)c3F)(c3c(F)c(F)c(F)c(F)c3F)c3c(F)c(F)c(F)c(F)c3F)cc2)cc1
InChIInChI=1S/C30H10B2F15O3/c33-16-13(17(34)23(40)28(45)22(16)39)32(14-18(35)24(41)29(46)25(42)19(14)36,15-20(37)26(43)30(47)27(44)21(15)38)11-5-1-9(2-6-11)10-3-7-12(8-4-10)50-31(48)49/h1-8,48-49H/q-1
InChIKeyXKBOMVZQXXQHKU-UHFFFAOYSA-N
XLogP5.17
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.00
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

Analyze [4-(4-boronooxyphenyl)phenyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(4-boronooxyphenyl)phenyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The IUPAC name of [4-(4-boronooxyphenyl)phenyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide (CID 87559514) is [4-(4-boronooxyphenyl)phenyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide.
What is the SMILES notation for [4-(4-boronooxyphenyl)phenyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The canonical SMILES for [4-(4-boronooxyphenyl)phenyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide is OB(O)Oc1ccc(-c2ccc([B-](c3c(F)c(F)c(F)c(F)c3F)(c3c(F)c(F)c(F)c(F)c3F)c3c(F)c(F)c(F)c(F)c3F)cc2)cc1.
What is the InChIKey of [4-(4-boronooxyphenyl)phenyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The InChIKey is XKBOMVZQXXQHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H10B2F15O3/c33-16-13(17(34)23(40)28(45)22(16)39)32(14-18(35)24(41)29(46)25(42)19(14)36,15-20(37)26(43)30(47)27(44)21(15)38)11-5-1-9(2-6-11)10-3-7-12(8-4-10)50-31(48)49/h1-8,48-49H/q-1.
What are the key properties of [4-(4-boronooxyphenyl)phenyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
[4-(4-boronooxyphenyl)phenyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 725.00 g/mol, XLogP of 5.17, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-boronooxyphenyl)phenyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 87559514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).