2,7-ditert-butyl-10-(5,5-dimethylbenzo[b][1,4]benzosilaborinin-10-yl)-9,9-dimethylacridine-4,5-dicarbonitrile

C39H42BN3Si — CID 168759715

About 2,7-ditert-butyl-10-(5,5-dimethylbenzo[b][1,4]benzosilaborinin-10-yl)-9,9-dimethylacridine-4,5-dicarbonitrile

2,7-ditert-butyl-10-(5,5-dimethylbenzo[b][1,4]benzosilaborinin-10-yl)-9,9-dimethylacridine-4,5-dicarbonitrile (PubChem CID 168759715) has the molecular formula C39H42BN3Si and a molecular weight of 591.68 g/mol. Its IUPAC name is 2,7-ditert-butyl-10-(5,5-dimethylbenzo[b][1,4]benzosilaborinin-10-yl)-9,9-dimethylacridine-4,5-dicarbonitrile.

Molecular Properties

• Compound Name: 2,7-ditert-butyl-10-(5,5-dimethylbenzo[b][1,4]benzosilaborinin-10-yl)-9,9-dimethylacridine-4,5-dicarbonitrile
• PubChem CID: 168759715
• Molecular Formula: C39H42BN3Si
• Molecular Weight: 591.68 g/mol
• Exact Mass: 591.32
• IUPAC Name: 2,7-ditert-butyl-10-(5,5-dimethylbenzo[b][1,4]benzosilaborinin-10-yl)-9,9-dimethylacridine-4,5-dicarbonitrile
• SMILES: CC(C)(C)c1cc(C#N)c2c(c1)C(C)(C)c1cc(C(C)(C)C)cc(C#N)c1N2B1c2ccccc2[Si](C)(C)c2ccccc21
• InChI: InChI=1S/C39H42BN3Si/c1-37(2,3)27-19-25(23-41)35-29(21-27)39(7,8)30-22-28(38(4,5)6)20-26(24-42)36(30)43(35)40-31-15-11-13-17-33(31)44(9,10)34-18-14-12-16-32(34)40/h11-22H,1-10H3
• InChIKey: SHTFONYOFLXQLG-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 50.82 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.68
LogP ≤ 5	6.74
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 2,7-ditert-butyl-10-(5,5-dimethylbenzo[b][1,4]benzosilaborinin-10-yl)-9,9-dimethylacridine-4,5-dicarbonitrile?

The IUPAC name of 2,7-ditert-butyl-10-(5,5-dimethylbenzo[b][1,4]benzosilaborinin-10-yl)-9,9-dimethylacridine-4,5-dicarbonitrile (CID 168759715) is 2,7-ditert-butyl-10-(5,5-dimethylbenzo[b][1,4]benzosilaborinin-10-yl)-9,9-dimethylacridine-4,5-dicarbonitrile.

What is the SMILES notation for 2,7-ditert-butyl-10-(5,5-dimethylbenzo[b][1,4]benzosilaborinin-10-yl)-9,9-dimethylacridine-4,5-dicarbonitrile?

The canonical SMILES for 2,7-ditert-butyl-10-(5,5-dimethylbenzo[b][1,4]benzosilaborinin-10-yl)-9,9-dimethylacridine-4,5-dicarbonitrile is CC(C)(C)c1cc(C#N)c2c(c1)C(C)(C)c1cc(C(C)(C)C)cc(C#N)c1N2B1c2ccccc2[Si](C)(C)c2ccccc21.

What is the InChIKey of 2,7-ditert-butyl-10-(5,5-dimethylbenzo[b][1,4]benzosilaborinin-10-yl)-9,9-dimethylacridine-4,5-dicarbonitrile?

The InChIKey is SHTFONYOFLXQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42BN3Si/c1-37(2,3)27-19-25(23-41)35-29(21-27)39(7,8)30-22-28(38(4,5)6)20-26(24-42)36(30)43(35)40-31-15-11-13-17-33(31)44(9,10)34-18-14-12-16-32(34)40/h11-22H,1-10H3.

What are the key properties of 2,7-ditert-butyl-10-(5,5-dimethylbenzo[b][1,4]benzosilaborinin-10-yl)-9,9-dimethylacridine-4,5-dicarbonitrile?

2,7-ditert-butyl-10-(5,5-dimethylbenzo[b][1,4]benzosilaborinin-10-yl)-9,9-dimethylacridine-4,5-dicarbonitrile has a molecular weight of 591.68 g/mol, XLogP of 6.74, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,7-ditert-butyl-10-(5,5-dimethylbenzo[b][1,4]benzosilaborinin-10-yl)-9,9-dimethylacridine-4,5-dicarbonitrile is sourced from PubChem (CID 168759715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).