3-[3-(1-bromo-2,4,6,8-tetramethyl-7-pyridin-3-yl-10H-benzo[b][1]benzoborinin-5-yl)-2,4,6-trimethylphenyl]pyridine

C36H34BBrN2 — CID 88881103

About 3-[3-(1-bromo-2,4,6,8-tetramethyl-7-pyridin-3-yl-10H-benzo[b][1]benzoborinin-5-yl)-2,4,6-trimethylphenyl]pyridine

3-[3-(1-bromo-2,4,6,8-tetramethyl-7-pyridin-3-yl-10H-benzo[b][1]benzoborinin-5-yl)-2,4,6-trimethylphenyl]pyridine (PubChem CID 88881103) has the molecular formula C36H34BBrN2 and a molecular weight of 585.40 g/mol. Its IUPAC name is 3-[3-(1-bromo-2,4,6,8-tetramethyl-7-pyridin-3-yl-10H-benzo[b][1]benzoborinin-5-yl)-2,4,6-trimethylphenyl]pyridine.

Molecular Properties

• Compound Name: 3-[3-(1-bromo-2,4,6,8-tetramethyl-7-pyridin-3-yl-10H-benzo[b][1]benzoborinin-5-yl)-2,4,6-trimethylphenyl]pyridine
• PubChem CID: 88881103
• Molecular Formula: C36H34BBrN2
• Molecular Weight: 585.40 g/mol
• Exact Mass: 584.20
• IUPAC Name: 3-[3-(1-bromo-2,4,6,8-tetramethyl-7-pyridin-3-yl-10H-benzo[b][1]benzoborinin-5-yl)-2,4,6-trimethylphenyl]pyridine
• SMILES: Cc1cc(C)c2c(c1Br)Cc1cc(C)c(-c3cccnc3)c(C)c1B2c1c(C)cc(C)c(-c2cccnc2)c1C
• InChI: InChI=1S/C36H34BBrN2/c1-20-14-22(3)33(25(6)31(20)27-10-8-12-39-18-27)37-34-23(4)15-24(5)36(38)30(34)17-29-16-21(2)32(26(7)35(29)37)28-11-9-13-40-19-28/h8-16,18-19H,17H2,1-7H3
• InChIKey: SIRDEUBRTWASSR-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.40
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-bromo-2,4,6,8-tetramethyl-7-pyridin-3-yl-10H-benzo[b][1]benzoborinin-5-yl)-2,4,6-trimethylphenyl]pyridine?

The IUPAC name of 3-[3-(1-bromo-2,4,6,8-tetramethyl-7-pyridin-3-yl-10H-benzo[b][1]benzoborinin-5-yl)-2,4,6-trimethylphenyl]pyridine (CID 88881103) is 3-[3-(1-bromo-2,4,6,8-tetramethyl-7-pyridin-3-yl-10H-benzo[b][1]benzoborinin-5-yl)-2,4,6-trimethylphenyl]pyridine.

What is the SMILES notation for 3-[3-(1-bromo-2,4,6,8-tetramethyl-7-pyridin-3-yl-10H-benzo[b][1]benzoborinin-5-yl)-2,4,6-trimethylphenyl]pyridine?

The canonical SMILES for 3-[3-(1-bromo-2,4,6,8-tetramethyl-7-pyridin-3-yl-10H-benzo[b][1]benzoborinin-5-yl)-2,4,6-trimethylphenyl]pyridine is Cc1cc(C)c2c(c1Br)Cc1cc(C)c(-c3cccnc3)c(C)c1B2c1c(C)cc(C)c(-c2cccnc2)c1C.

What is the InChIKey of 3-[3-(1-bromo-2,4,6,8-tetramethyl-7-pyridin-3-yl-10H-benzo[b][1]benzoborinin-5-yl)-2,4,6-trimethylphenyl]pyridine?

The InChIKey is SIRDEUBRTWASSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34BBrN2/c1-20-14-22(3)33(25(6)31(20)27-10-8-12-39-18-27)37-34-23(4)15-24(5)36(38)30(34)17-29-16-21(2)32(26(7)35(29)37)28-11-9-13-40-19-28/h8-16,18-19H,17H2,1-7H3.

What are the key properties of 3-[3-(1-bromo-2,4,6,8-tetramethyl-7-pyridin-3-yl-10H-benzo[b][1]benzoborinin-5-yl)-2,4,6-trimethylphenyl]pyridine?

3-[3-(1-bromo-2,4,6,8-tetramethyl-7-pyridin-3-yl-10H-benzo[b][1]benzoborinin-5-yl)-2,4,6-trimethylphenyl]pyridine has a molecular weight of 585.40 g/mol, XLogP of 7.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(1-bromo-2,4,6,8-tetramethyl-7-pyridin-3-yl-10H-benzo[b][1]benzoborinin-5-yl)-2,4,6-trimethylphenyl]pyridine is sourced from PubChem (CID 88881103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).