5-(2,6-dimethyl-4-pyrimidin-2-ylphenyl)-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzazaborinine

C39H42BN3 — CID 162061763

About 5-(2,6-dimethyl-4-pyrimidin-2-ylphenyl)-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzazaborinine

5-(2,6-dimethyl-4-pyrimidin-2-ylphenyl)-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzazaborinine (PubChem CID 162061763) has the molecular formula C39H42BN3 and a molecular weight of 563.60 g/mol. Its IUPAC name is 5-(2,6-dimethyl-4-pyrimidin-2-ylphenyl)-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzazaborinine.

Molecular Properties

• Compound Name: 5-(2,6-dimethyl-4-pyrimidin-2-ylphenyl)-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzazaborinine
• PubChem CID: 162061763
• Molecular Formula: C39H42BN3
• Molecular Weight: 563.60 g/mol
• Exact Mass: 563.35
• IUPAC Name: 5-(2,6-dimethyl-4-pyrimidin-2-ylphenyl)-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzazaborinine
• SMILES: Cc1cc(-c2ncccn2)cc(C)c1N1c2ccccc2B(c2c(C(C)C)cc(C(C)C)cc2C(C)C)c2ccccc21
• InChI: InChI=1S/C39H42BN3/c1-24(2)29-22-31(25(3)4)37(32(23-29)26(5)6)40-33-14-9-11-16-35(33)43(36-17-12-10-15-34(36)40)38-27(7)20-30(21-28(38)8)39-41-18-13-19-42-39/h9-26H,1-8H3
• InChIKey: RSNCLFKGSQHASJ-UHFFFAOYSA-N
• XLogP: 8.43
• TPSA: 29.02 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.60
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(2,6-dimethyl-4-pyrimidin-2-ylphenyl)-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzazaborinine?

The IUPAC name of 5-(2,6-dimethyl-4-pyrimidin-2-ylphenyl)-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzazaborinine (CID 162061763) is 5-(2,6-dimethyl-4-pyrimidin-2-ylphenyl)-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzazaborinine.

What is the SMILES notation for 5-(2,6-dimethyl-4-pyrimidin-2-ylphenyl)-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzazaborinine?

The canonical SMILES for 5-(2,6-dimethyl-4-pyrimidin-2-ylphenyl)-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzazaborinine is Cc1cc(-c2ncccn2)cc(C)c1N1c2ccccc2B(c2c(C(C)C)cc(C(C)C)cc2C(C)C)c2ccccc21.

What is the InChIKey of 5-(2,6-dimethyl-4-pyrimidin-2-ylphenyl)-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzazaborinine?

The InChIKey is RSNCLFKGSQHASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42BN3/c1-24(2)29-22-31(25(3)4)37(32(23-29)26(5)6)40-33-14-9-11-16-35(33)43(36-17-12-10-15-34(36)40)38-27(7)20-30(21-28(38)8)39-41-18-13-19-42-39/h9-26H,1-8H3.

What are the key properties of 5-(2,6-dimethyl-4-pyrimidin-2-ylphenyl)-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzazaborinine?

5-(2,6-dimethyl-4-pyrimidin-2-ylphenyl)-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzazaborinine has a molecular weight of 563.60 g/mol, XLogP of 8.43, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,6-dimethyl-4-pyrimidin-2-ylphenyl)-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzazaborinine is sourced from PubChem (CID 162061763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).