5-(2,6-dimethylphenyl)-4,6-dimethyl-10H-benzo[b][1]benzoborinine;ethane

C29H41B — CID 160955410

About 5-(2,6-dimethylphenyl)-4,6-dimethyl-10H-benzo[b][1]benzoborinine;ethane

5-(2,6-dimethylphenyl)-4,6-dimethyl-10H-benzo[b][1]benzoborinine;ethane (PubChem CID 160955410) has the molecular formula C29H41B and a molecular weight of 400.46 g/mol. Its IUPAC name is 5-(2,6-dimethylphenyl)-4,6-dimethyl-10H-benzo[b][1]benzoborinine;ethane.

Molecular Properties

• Compound Name: 5-(2,6-dimethylphenyl)-4,6-dimethyl-10H-benzo[b][1]benzoborinine;ethane
• PubChem CID: 160955410
• Molecular Formula: C29H41B
• Molecular Weight: 400.46 g/mol
• Exact Mass: 400.33
• IUPAC Name: 5-(2,6-dimethylphenyl)-4,6-dimethyl-10H-benzo[b][1]benzoborinine;ethane
• SMILES: CC.CC.CC.Cc1cccc(C)c1B1c2c(C)cccc2Cc2cccc(C)c21
• InChI: InChI=1S/C23H23B.3C2H6/c1-15-8-5-9-16(2)21(15)24-22-17(3)10-6-12-19(22)14-20-13-7-11-18(4)23(20)24;3*1-2/h5-13H,14H2,1-4H3;3*1-2H3
• InChIKey: SWHYBMDWRBBBGD-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 0.00 Ų
• Rotatable Bonds: 1
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.46
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(2,6-dimethylphenyl)-4,6-dimethyl-10H-benzo[b][1]benzoborinine;ethane?

The IUPAC name of 5-(2,6-dimethylphenyl)-4,6-dimethyl-10H-benzo[b][1]benzoborinine;ethane (CID 160955410) is 5-(2,6-dimethylphenyl)-4,6-dimethyl-10H-benzo[b][1]benzoborinine;ethane.

What is the SMILES notation for 5-(2,6-dimethylphenyl)-4,6-dimethyl-10H-benzo[b][1]benzoborinine;ethane?

The canonical SMILES for 5-(2,6-dimethylphenyl)-4,6-dimethyl-10H-benzo[b][1]benzoborinine;ethane is CC.CC.CC.Cc1cccc(C)c1B1c2c(C)cccc2Cc2cccc(C)c21.

What is the InChIKey of 5-(2,6-dimethylphenyl)-4,6-dimethyl-10H-benzo[b][1]benzoborinine;ethane?

The InChIKey is SWHYBMDWRBBBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23B.3C2H6/c1-15-8-5-9-16(2)21(15)24-22-17(3)10-6-12-19(22)14-20-13-7-11-18(4)23(20)24;3*1-2/h5-13H,14H2,1-4H3;3*1-2H3.

What are the key properties of 5-(2,6-dimethylphenyl)-4,6-dimethyl-10H-benzo[b][1]benzoborinine;ethane?

5-(2,6-dimethylphenyl)-4,6-dimethyl-10H-benzo[b][1]benzoborinine;ethane has a molecular weight of 400.46 g/mol, XLogP of 6.42, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,6-dimethylphenyl)-4,6-dimethyl-10H-benzo[b][1]benzoborinine;ethane is sourced from PubChem (CID 160955410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).