5-phenylbenzo[b][1]benzoborole

C18H13B — CID 11424968

IUPAC5-phenylbenzo[b][1]benzoborole
SMILESc1ccc(B2c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C18H13B/c1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19/h1-13H
InChIKeyHYEZJKLAXCMMDR-UHFFFAOYSA-N
MW240.11 g/mol
LogP2.18
Rot. Bonds1

About 5-phenylbenzo[b][1]benzoborole

5-phenylbenzo[b][1]benzoborole (PubChem CID 11424968) has the molecular formula C18H13B and a molecular weight of 240.11 g/mol. Its IUPAC name is 5-phenylbenzo[b][1]benzoborole.

Molecular Properties

Compound Name5-phenylbenzo[b][1]benzoborole
PubChem CID11424968
Molecular FormulaC18H13B
Molecular Weight240.11 g/mol
Exact Mass240.11
IUPAC Name5-phenylbenzo[b][1]benzoborole
SMILESc1ccc(B2c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C18H13B/c1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19/h1-13H
InChIKeyHYEZJKLAXCMMDR-UHFFFAOYSA-N
XLogP2.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.11
LogP ≤ 52.18
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 5-phenylbenzo[b][1]benzoborole?
The IUPAC name of 5-phenylbenzo[b][1]benzoborole (CID 11424968) is 5-phenylbenzo[b][1]benzoborole.
What is the SMILES notation for 5-phenylbenzo[b][1]benzoborole?
The canonical SMILES for 5-phenylbenzo[b][1]benzoborole is c1ccc(B2c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of 5-phenylbenzo[b][1]benzoborole?
The InChIKey is HYEZJKLAXCMMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13B/c1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19/h1-13H.
What are the key properties of 5-phenylbenzo[b][1]benzoborole?
5-phenylbenzo[b][1]benzoborole has a molecular weight of 240.11 g/mol, XLogP of 2.18, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenylbenzo[b][1]benzoborole is sourced from PubChem (CID 11424968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).