3-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-9-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole

C38H36BNO2Si — CID 140780729

About 3-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-9-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole

3-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-9-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole (PubChem CID 140780729) has the molecular formula C38H36BNO2Si and a molecular weight of 577.61 g/mol. Its IUPAC name is 3-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-9-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole.

Molecular Properties

• Compound Name: 3-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-9-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
• PubChem CID: 140780729
• Molecular Formula: C38H36BNO2Si
• Molecular Weight: 577.61 g/mol
• Exact Mass: 577.26
• IUPAC Name: 3-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-9-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
• SMILES: CC1(C)OB(c2ccc3c(c2)c2cc(-c4ccc5c(c4)[Si](C)(C)c4ccccc4-5)ccc2n3-c2ccccc2)OC1(C)C
• InChI: InChI=1S/C38H36BNO2Si/c1-37(2)38(3,4)42-39(41-37)27-18-21-34-32(24-27)31-22-25(17-20-33(31)40(34)28-12-8-7-9-13-28)26-16-19-30-29-14-10-11-15-35(29)43(5,6)36(30)23-26/h7-24H,1-6H3
• InChIKey: ULODXICBPGDFIT-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 23.39 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.61
LogP ≤ 5	7.55
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 3-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-9-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?

The IUPAC name of 3-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-9-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole (CID 140780729) is 3-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-9-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole.

What is the SMILES notation for 3-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-9-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?

The canonical SMILES for 3-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-9-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole is CC1(C)OB(c2ccc3c(c2)c2cc(-c4ccc5c(c4)[Si](C)(C)c4ccccc4-5)ccc2n3-c2ccccc2)OC1(C)C.

What is the InChIKey of 3-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-9-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?

The InChIKey is ULODXICBPGDFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36BNO2Si/c1-37(2)38(3,4)42-39(41-37)27-18-21-34-32(24-27)31-22-25(17-20-33(31)40(34)28-12-8-7-9-13-28)26-16-19-30-29-14-10-11-15-35(29)43(5,6)36(30)23-26/h7-24H,1-6H3.

What are the key properties of 3-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-9-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?

3-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-9-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole has a molecular weight of 577.61 g/mol, XLogP of 7.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-9-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole is sourced from PubChem (CID 140780729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).