(3,5-ditert-butylphenyl)-triphenylboranuide

C32H36B- — CID 140663046

IUPAC(3,5-ditert-butylphenyl)-triphenylboranuide
SMILESCC(C)(C)c1cc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc(C(C)(C)C)c1
InChIInChI=1S/C32H36B/c1-31(2,3)25-22-26(32(4,5)6)24-30(23-25)33(27-16-10-7-11-17-27,28-18-12-8-13-19-28)29-20-14-9-15-21-29/h7-24H,1-6H3/q-1
InChIKeyFRZURJOAPMWINO-UHFFFAOYSA-N
MW431.45 g/mol
LogP5.66
Rot. Bonds4

About (3,5-ditert-butylphenyl)-triphenylboranuide

(3,5-ditert-butylphenyl)-triphenylboranuide (PubChem CID 140663046) has the molecular formula C32H36B- and a molecular weight of 431.45 g/mol. Its IUPAC name is (3,5-ditert-butylphenyl)-triphenylboranuide.

Molecular Properties

Compound Name(3,5-ditert-butylphenyl)-triphenylboranuide
PubChem CID140663046
Molecular FormulaC32H36B-
Molecular Weight431.45 g/mol
Exact Mass431.29
IUPAC Name(3,5-ditert-butylphenyl)-triphenylboranuide
SMILESCC(C)(C)c1cc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc(C(C)(C)C)c1
InChIInChI=1S/C32H36B/c1-31(2,3)25-22-26(32(4,5)6)24-30(23-25)33(27-16-10-7-11-17-27,28-18-12-8-13-19-28)29-20-14-9-15-21-29/h7-24H,1-6H3/q-1
InChIKeyFRZURJOAPMWINO-UHFFFAOYSA-N
XLogP5.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.45
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,5-ditert-butylphenyl)-triphenylboranuide?
The IUPAC name of (3,5-ditert-butylphenyl)-triphenylboranuide (CID 140663046) is (3,5-ditert-butylphenyl)-triphenylboranuide.
What is the SMILES notation for (3,5-ditert-butylphenyl)-triphenylboranuide?
The canonical SMILES for (3,5-ditert-butylphenyl)-triphenylboranuide is CC(C)(C)c1cc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc(C(C)(C)C)c1.
What is the InChIKey of (3,5-ditert-butylphenyl)-triphenylboranuide?
The InChIKey is FRZURJOAPMWINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36B/c1-31(2,3)25-22-26(32(4,5)6)24-30(23-25)33(27-16-10-7-11-17-27,28-18-12-8-13-19-28)29-20-14-9-15-21-29/h7-24H,1-6H3/q-1.
What are the key properties of (3,5-ditert-butylphenyl)-triphenylboranuide?
(3,5-ditert-butylphenyl)-triphenylboranuide has a molecular weight of 431.45 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-ditert-butylphenyl)-triphenylboranuide is sourced from PubChem (CID 140663046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).