3,6-ditert-butyl-9-(10,10-diphenylbenzo[b][1,4]benzoxasilin-2-yl)carbazole

C44H41NOSi — CID 147463518

About 3,6-ditert-butyl-9-(10,10-diphenylbenzo[b][1,4]benzoxasilin-2-yl)carbazole

3,6-ditert-butyl-9-(10,10-diphenylbenzo[b][1,4]benzoxasilin-2-yl)carbazole (PubChem CID 147463518) has the molecular formula C44H41NOSi and a molecular weight of 627.90 g/mol. Its IUPAC name is 3,6-ditert-butyl-9-(10,10-diphenylbenzo[b][1,4]benzoxasilin-2-yl)carbazole.

Molecular Properties

• Compound Name: 3,6-ditert-butyl-9-(10,10-diphenylbenzo[b][1,4]benzoxasilin-2-yl)carbazole
• PubChem CID: 147463518
• Molecular Formula: C44H41NOSi
• Molecular Weight: 627.90 g/mol
• Exact Mass: 627.30
• IUPAC Name: 3,6-ditert-butyl-9-(10,10-diphenylbenzo[b][1,4]benzoxasilin-2-yl)carbazole
• SMILES: CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc2c(c1)[Si](c1ccccc1)(c1ccccc1)c1ccccc1O2
• InChI: InChI=1S/C44H41NOSi/c1-43(2,3)30-21-24-37-35(27-30)36-28-31(44(4,5)6)22-25-38(36)45(37)32-23-26-40-42(29-32)47(33-15-9-7-10-16-33,34-17-11-8-12-18-34)41-20-14-13-19-39(41)46-40/h7-29H,1-6H3
• InChIKey: FAJKJYHISSGVOJ-UHFFFAOYSA-N
• XLogP: 8.86
• TPSA: 14.16 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.90
LogP ≤ 5	8.86
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 3,6-ditert-butyl-9-(10,10-diphenylbenzo[b][1,4]benzoxasilin-2-yl)carbazole?

The IUPAC name of 3,6-ditert-butyl-9-(10,10-diphenylbenzo[b][1,4]benzoxasilin-2-yl)carbazole (CID 147463518) is 3,6-ditert-butyl-9-(10,10-diphenylbenzo[b][1,4]benzoxasilin-2-yl)carbazole.

What is the SMILES notation for 3,6-ditert-butyl-9-(10,10-diphenylbenzo[b][1,4]benzoxasilin-2-yl)carbazole?

The canonical SMILES for 3,6-ditert-butyl-9-(10,10-diphenylbenzo[b][1,4]benzoxasilin-2-yl)carbazole is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc2c(c1)[Si](c1ccccc1)(c1ccccc1)c1ccccc1O2.

What is the InChIKey of 3,6-ditert-butyl-9-(10,10-diphenylbenzo[b][1,4]benzoxasilin-2-yl)carbazole?

The InChIKey is FAJKJYHISSGVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H41NOSi/c1-43(2,3)30-21-24-37-35(27-30)36-28-31(44(4,5)6)22-25-38(36)45(37)32-23-26-40-42(29-32)47(33-15-9-7-10-16-33,34-17-11-8-12-18-34)41-20-14-13-19-39(41)46-40/h7-29H,1-6H3.

What are the key properties of 3,6-ditert-butyl-9-(10,10-diphenylbenzo[b][1,4]benzoxasilin-2-yl)carbazole?

3,6-ditert-butyl-9-(10,10-diphenylbenzo[b][1,4]benzoxasilin-2-yl)carbazole has a molecular weight of 627.90 g/mol, XLogP of 8.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6-ditert-butyl-9-(10,10-diphenylbenzo[b][1,4]benzoxasilin-2-yl)carbazole is sourced from PubChem (CID 147463518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).