(2-hydroxyphenyl)-tris(4-methylphenyl)boranuide

C27H26BO- — CID 87221940

IUPAC(2-hydroxyphenyl)-tris(4-methylphenyl)boranuide
SMILESCc1ccc([B-](c2ccc(C)cc2)(c2ccc(C)cc2)c2ccccc2O)cc1
InChIInChI=1S/C27H26BO/c1-20-8-14-23(15-9-20)28(24-16-10-21(2)11-17-24,25-18-12-22(3)13-19-25)26-6-4-5-7-27(26)29/h4-19,29H,1-3H3/q-1
InChIKeyDWXPWXCVPGRGTC-UHFFFAOYSA-N
MW377.32 g/mol
LogP3.69
Rot. Bonds4

About (2-hydroxyphenyl)-tris(4-methylphenyl)boranuide

(2-hydroxyphenyl)-tris(4-methylphenyl)boranuide (PubChem CID 87221940) has the molecular formula C27H26BO- and a molecular weight of 377.32 g/mol. Its IUPAC name is (2-hydroxyphenyl)-tris(4-methylphenyl)boranuide.

Molecular Properties

Compound Name(2-hydroxyphenyl)-tris(4-methylphenyl)boranuide
PubChem CID87221940
Molecular FormulaC27H26BO-
Molecular Weight377.32 g/mol
Exact Mass377.21
IUPAC Name(2-hydroxyphenyl)-tris(4-methylphenyl)boranuide
SMILESCc1ccc([B-](c2ccc(C)cc2)(c2ccc(C)cc2)c2ccccc2O)cc1
InChIInChI=1S/C27H26BO/c1-20-8-14-23(15-9-20)28(24-16-10-21(2)11-17-24,25-18-12-22(3)13-19-25)26-6-4-5-7-27(26)29/h4-19,29H,1-3H3/q-1
InChIKeyDWXPWXCVPGRGTC-UHFFFAOYSA-N
XLogP3.69
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.32
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 (2-hydroxyphenyl)-tris(4-methylphenyl)boranuide?
The IUPAC name of (2-hydroxyphenyl)-tris(4-methylphenyl)boranuide (CID 87221940) is (2-hydroxyphenyl)-tris(4-methylphenyl)boranuide.
What is the SMILES notation for (2-hydroxyphenyl)-tris(4-methylphenyl)boranuide?
The canonical SMILES for (2-hydroxyphenyl)-tris(4-methylphenyl)boranuide is Cc1ccc([B-](c2ccc(C)cc2)(c2ccc(C)cc2)c2ccccc2O)cc1.
What is the InChIKey of (2-hydroxyphenyl)-tris(4-methylphenyl)boranuide?
The InChIKey is DWXPWXCVPGRGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BO/c1-20-8-14-23(15-9-20)28(24-16-10-21(2)11-17-24,25-18-12-22(3)13-19-25)26-6-4-5-7-27(26)29/h4-19,29H,1-3H3/q-1.
What are the key properties of (2-hydroxyphenyl)-tris(4-methylphenyl)boranuide?
(2-hydroxyphenyl)-tris(4-methylphenyl)boranuide has a molecular weight of 377.32 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxyphenyl)-tris(4-methylphenyl)boranuide is sourced from PubChem (CID 87221940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).