1-methyl-2,3,4,5-tetraphenylborole

C29H23B — CID 14911293

IUPAC1-methyl-2,3,4,5-tetraphenylborole
SMILESCB1C(c2ccccc2)=C(c2ccccc2)C(c2ccccc2)=C1c1ccccc1
InChIInChI=1S/C29H23B/c1-30-28(24-18-10-4-11-19-24)26(22-14-6-2-7-15-22)27(23-16-8-3-9-17-23)29(30)25-20-12-5-13-21-25/h2-21H,1H3
InChIKeyRSFIOULRIFNYJJ-UHFFFAOYSA-N
MW382.32 g/mol
LogP7.43
Rot. Bonds4

About 1-methyl-2,3,4,5-tetraphenylborole

1-methyl-2,3,4,5-tetraphenylborole (PubChem CID 14911293) has the molecular formula C29H23B and a molecular weight of 382.32 g/mol. Its IUPAC name is 1-methyl-2,3,4,5-tetraphenylborole.

Molecular Properties

Compound Name1-methyl-2,3,4,5-tetraphenylborole
PubChem CID14911293
Molecular FormulaC29H23B
Molecular Weight382.32 g/mol
Exact Mass382.19
IUPAC Name1-methyl-2,3,4,5-tetraphenylborole
SMILESCB1C(c2ccccc2)=C(c2ccccc2)C(c2ccccc2)=C1c1ccccc1
InChIInChI=1S/C29H23B/c1-30-28(24-18-10-4-11-19-24)26(22-14-6-2-7-15-22)27(23-16-8-3-9-17-23)29(30)25-20-12-5-13-21-25/h2-21H,1H3
InChIKeyRSFIOULRIFNYJJ-UHFFFAOYSA-N
XLogP7.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.32
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2,3,4,5-tetraphenylborole?
The IUPAC name of 1-methyl-2,3,4,5-tetraphenylborole (CID 14911293) is 1-methyl-2,3,4,5-tetraphenylborole.
What is the SMILES notation for 1-methyl-2,3,4,5-tetraphenylborole?
The canonical SMILES for 1-methyl-2,3,4,5-tetraphenylborole is CB1C(c2ccccc2)=C(c2ccccc2)C(c2ccccc2)=C1c1ccccc1.
What is the InChIKey of 1-methyl-2,3,4,5-tetraphenylborole?
The InChIKey is RSFIOULRIFNYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23B/c1-30-28(24-18-10-4-11-19-24)26(22-14-6-2-7-15-22)27(23-16-8-3-9-17-23)29(30)25-20-12-5-13-21-25/h2-21H,1H3.
What are the key properties of 1-methyl-2,3,4,5-tetraphenylborole?
1-methyl-2,3,4,5-tetraphenylborole has a molecular weight of 382.32 g/mol, XLogP of 7.43, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2,3,4,5-tetraphenylborole is sourced from PubChem (CID 14911293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).