4-[10-(2,6-dimethylphenyl)benzo[b][1,4]benzoxaborinin-2-yl]-1,2,2-trimethyl-[1,3]oxazolo[5,4-c]pyridine

C29H27BN2O2 — CID 166020391

About 4-[10-(2,6-dimethylphenyl)benzo[b][1,4]benzoxaborinin-2-yl]-1,2,2-trimethyl-[1,3]oxazolo[5,4-c]pyridine

4-[10-(2,6-dimethylphenyl)benzo[b][1,4]benzoxaborinin-2-yl]-1,2,2-trimethyl-[1,3]oxazolo[5,4-c]pyridine (PubChem CID 166020391) has the molecular formula C29H27BN2O2 and a molecular weight of 446.36 g/mol. Its IUPAC name is 4-[10-(2,6-dimethylphenyl)benzo[b][1,4]benzoxaborinin-2-yl]-1,2,2-trimethyl-[1,3]oxazolo[5,4-c]pyridine.

Molecular Properties

• Compound Name: 4-[10-(2,6-dimethylphenyl)benzo[b][1,4]benzoxaborinin-2-yl]-1,2,2-trimethyl-[1,3]oxazolo[5,4-c]pyridine
• PubChem CID: 166020391
• Molecular Formula: C29H27BN2O2
• Molecular Weight: 446.36 g/mol
• Exact Mass: 446.22
• IUPAC Name: 4-[10-(2,6-dimethylphenyl)benzo[b][1,4]benzoxaborinin-2-yl]-1,2,2-trimethyl-[1,3]oxazolo[5,4-c]pyridine
• SMILES: Cc1cccc(C)c1B1c2ccccc2Oc2ccc(-c3nccc4c3OC(C)(C)N4C)cc21
• InChI: InChI=1S/C29H27BN2O2/c1-18-9-8-10-19(2)26(18)30-21-11-6-7-12-24(21)33-25-14-13-20(17-22(25)30)27-28-23(15-16-31-27)32(5)29(3,4)34-28/h6-17H,1-5H3
• InChIKey: QKCWJRLMLOPRAV-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 34.59 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.36
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[10-(2,6-dimethylphenyl)benzo[b][1,4]benzoxaborinin-2-yl]-1,2,2-trimethyl-[1,3]oxazolo[5,4-c]pyridine?

The IUPAC name of 4-[10-(2,6-dimethylphenyl)benzo[b][1,4]benzoxaborinin-2-yl]-1,2,2-trimethyl-[1,3]oxazolo[5,4-c]pyridine (CID 166020391) is 4-[10-(2,6-dimethylphenyl)benzo[b][1,4]benzoxaborinin-2-yl]-1,2,2-trimethyl-[1,3]oxazolo[5,4-c]pyridine.

What is the SMILES notation for 4-[10-(2,6-dimethylphenyl)benzo[b][1,4]benzoxaborinin-2-yl]-1,2,2-trimethyl-[1,3]oxazolo[5,4-c]pyridine?

The canonical SMILES for 4-[10-(2,6-dimethylphenyl)benzo[b][1,4]benzoxaborinin-2-yl]-1,2,2-trimethyl-[1,3]oxazolo[5,4-c]pyridine is Cc1cccc(C)c1B1c2ccccc2Oc2ccc(-c3nccc4c3OC(C)(C)N4C)cc21.

What is the InChIKey of 4-[10-(2,6-dimethylphenyl)benzo[b][1,4]benzoxaborinin-2-yl]-1,2,2-trimethyl-[1,3]oxazolo[5,4-c]pyridine?

The InChIKey is QKCWJRLMLOPRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27BN2O2/c1-18-9-8-10-19(2)26(18)30-21-11-6-7-12-24(21)33-25-14-13-20(17-22(25)30)27-28-23(15-16-31-27)32(5)29(3,4)34-28/h6-17H,1-5H3.

What are the key properties of 4-[10-(2,6-dimethylphenyl)benzo[b][1,4]benzoxaborinin-2-yl]-1,2,2-trimethyl-[1,3]oxazolo[5,4-c]pyridine?

4-[10-(2,6-dimethylphenyl)benzo[b][1,4]benzoxaborinin-2-yl]-1,2,2-trimethyl-[1,3]oxazolo[5,4-c]pyridine has a molecular weight of 446.36 g/mol, XLogP of 4.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[10-(2,6-dimethylphenyl)benzo[b][1,4]benzoxaborinin-2-yl]-1,2,2-trimethyl-[1,3]oxazolo[5,4-c]pyridine is sourced from PubChem (CID 166020391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).