5-(2,4,6-trimethylphenyl)-10H-benzo[b][1]benzoborinine

C22H21B — CID 4107691

IUPAC5-(2,4,6-trimethylphenyl)-10H-benzo[b][1]benzoborinine
SMILESCc1cc(C)c(B2c3ccccc3Cc3ccccc32)c(C)c1
InChIInChI=1S/C22H21B/c1-15-12-16(2)22(17(3)13-15)23-20-10-6-4-8-18(20)14-19-9-5-7-11-21(19)23/h4-13H,14H2,1-3H3
InChIKeyMXKISKWLZYHBDE-UHFFFAOYSA-N
MW296.22 g/mol
LogP3.03
Rot. Bonds1

About 5-(2,4,6-trimethylphenyl)-10H-benzo[b][1]benzoborinine

5-(2,4,6-trimethylphenyl)-10H-benzo[b][1]benzoborinine (PubChem CID 4107691) has the molecular formula C22H21B and a molecular weight of 296.22 g/mol. Its IUPAC name is 5-(2,4,6-trimethylphenyl)-10H-benzo[b][1]benzoborinine.

Molecular Properties

Compound Name5-(2,4,6-trimethylphenyl)-10H-benzo[b][1]benzoborinine
PubChem CID4107691
Molecular FormulaC22H21B
Molecular Weight296.22 g/mol
Exact Mass296.17
IUPAC Name5-(2,4,6-trimethylphenyl)-10H-benzo[b][1]benzoborinine
SMILESCc1cc(C)c(B2c3ccccc3Cc3ccccc32)c(C)c1
InChIInChI=1S/C22H21B/c1-15-12-16(2)22(17(3)13-15)23-20-10-6-4-8-18(20)14-19-9-5-7-11-21(19)23/h4-13H,14H2,1-3H3
InChIKeyMXKISKWLZYHBDE-UHFFFAOYSA-N
XLogP3.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.22
LogP ≤ 53.03
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-(2,4,6-trimethylphenyl)-10H-benzo[b][1]benzoborinine?
The IUPAC name of 5-(2,4,6-trimethylphenyl)-10H-benzo[b][1]benzoborinine (CID 4107691) is 5-(2,4,6-trimethylphenyl)-10H-benzo[b][1]benzoborinine.
What is the SMILES notation for 5-(2,4,6-trimethylphenyl)-10H-benzo[b][1]benzoborinine?
The canonical SMILES for 5-(2,4,6-trimethylphenyl)-10H-benzo[b][1]benzoborinine is Cc1cc(C)c(B2c3ccccc3Cc3ccccc32)c(C)c1.
What is the InChIKey of 5-(2,4,6-trimethylphenyl)-10H-benzo[b][1]benzoborinine?
The InChIKey is MXKISKWLZYHBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21B/c1-15-12-16(2)22(17(3)13-15)23-20-10-6-4-8-18(20)14-19-9-5-7-11-21(19)23/h4-13H,14H2,1-3H3.
What are the key properties of 5-(2,4,6-trimethylphenyl)-10H-benzo[b][1]benzoborinine?
5-(2,4,6-trimethylphenyl)-10H-benzo[b][1]benzoborinine has a molecular weight of 296.22 g/mol, XLogP of 3.03, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4,6-trimethylphenyl)-10H-benzo[b][1]benzoborinine is sourced from PubChem (CID 4107691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).