11-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[a]carbazole

C28H26BNO2 — CID 90014465

About 11-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[a]carbazole

11-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[a]carbazole (PubChem CID 90014465) has the molecular formula C28H26BNO2 and a molecular weight of 419.33 g/mol. Its IUPAC name is 11-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[a]carbazole.

Molecular Properties

• Compound Name: 11-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[a]carbazole
• PubChem CID: 90014465
• Molecular Formula: C28H26BNO2
• Molecular Weight: 419.33 g/mol
• Exact Mass: 419.21
• IUPAC Name: 11-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[a]carbazole
• SMILES: CC1(C)OB(c2cc3c4ccccc4n(-c4ccccc4)c3c3ccccc23)OC1(C)C
• InChI: InChI=1S/C28H26BNO2/c1-27(2)28(3,4)32-29(31-27)24-18-23-21-15-10-11-17-25(21)30(19-12-6-5-7-13-19)26(23)22-16-9-8-14-20(22)24/h5-18H,1-4H3
• InChIKey: NUWRYWFUAXNRGC-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 23.39 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.33
LogP ≤ 5	6.24
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 11-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[a]carbazole?

The IUPAC name of 11-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[a]carbazole (CID 90014465) is 11-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[a]carbazole.

What is the SMILES notation for 11-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[a]carbazole?

The canonical SMILES for 11-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[a]carbazole is CC1(C)OB(c2cc3c4ccccc4n(-c4ccccc4)c3c3ccccc23)OC1(C)C.

What is the InChIKey of 11-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[a]carbazole?

The InChIKey is NUWRYWFUAXNRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26BNO2/c1-27(2)28(3,4)32-29(31-27)24-18-23-21-15-10-11-17-25(21)30(19-12-6-5-7-13-19)26(23)22-16-9-8-14-20(22)24/h5-18H,1-4H3.

What are the key properties of 11-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[a]carbazole?

11-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[a]carbazole has a molecular weight of 419.33 g/mol, XLogP of 6.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[a]carbazole is sourced from PubChem (CID 90014465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).