2,3,7,8-tetramethyl-5-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1]benzoborole

C31H39B — CID 102371944

About 2,3,7,8-tetramethyl-5-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1]benzoborole

2,3,7,8-tetramethyl-5-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1]benzoborole (PubChem CID 102371944) has the molecular formula C31H39B and a molecular weight of 422.47 g/mol. Its IUPAC name is 2,3,7,8-tetramethyl-5-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1]benzoborole.

Molecular Properties

• Compound Name: 2,3,7,8-tetramethyl-5-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1]benzoborole
• PubChem CID: 102371944
• Molecular Formula: C31H39B
• Molecular Weight: 422.47 g/mol
• Exact Mass: 422.31
• IUPAC Name: 2,3,7,8-tetramethyl-5-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1]benzoborole
• SMILES: Cc1cc2c(cc1C)-c1cc(C)c(C)cc1B2c1c(C(C)C)cc(C(C)C)cc1C(C)C
• InChI: InChI=1S/C31H39B/c1-17(2)24-15-25(18(3)4)31(26(16-24)19(5)6)32-29-13-22(9)20(7)11-27(29)28-12-21(8)23(10)14-30(28)32/h11-19H,1-10H3
• InChIKey: MGDJBKZQWMXJSB-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.47
LogP ≤ 5	6.79
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 2,3,7,8-tetramethyl-5-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1]benzoborole?

The IUPAC name of 2,3,7,8-tetramethyl-5-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1]benzoborole (CID 102371944) is 2,3,7,8-tetramethyl-5-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1]benzoborole.

What is the SMILES notation for 2,3,7,8-tetramethyl-5-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1]benzoborole?

The canonical SMILES for 2,3,7,8-tetramethyl-5-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1]benzoborole is Cc1cc2c(cc1C)-c1cc(C)c(C)cc1B2c1c(C(C)C)cc(C(C)C)cc1C(C)C.

What is the InChIKey of 2,3,7,8-tetramethyl-5-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1]benzoborole?

The InChIKey is MGDJBKZQWMXJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39B/c1-17(2)24-15-25(18(3)4)31(26(16-24)19(5)6)32-29-13-22(9)20(7)11-27(29)28-12-21(8)23(10)14-30(28)32/h11-19H,1-10H3.

What are the key properties of 2,3,7,8-tetramethyl-5-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1]benzoborole?

2,3,7,8-tetramethyl-5-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1]benzoborole has a molecular weight of 422.47 g/mol, XLogP of 6.79, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,7,8-tetramethyl-5-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1]benzoborole is sourced from PubChem (CID 102371944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).