2-(3-carbazol-9-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole

C31H27BN2O3 — CID 147786465

About 2-(3-carbazol-9-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole

2-(3-carbazol-9-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole (PubChem CID 147786465) has the molecular formula C31H27BN2O3 and a molecular weight of 486.38 g/mol. Its IUPAC name is 2-(3-carbazol-9-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-(3-carbazol-9-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole
• PubChem CID: 147786465
• Molecular Formula: C31H27BN2O3
• Molecular Weight: 486.38 g/mol
• Exact Mass: 486.21
• IUPAC Name: 2-(3-carbazol-9-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole
• SMILES: CC1(C)OB(c2ccc3oc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)nc3c2)OC1(C)C
• InChI: InChI=1S/C31H27BN2O3/c1-30(2)31(3,4)37-32(36-30)21-16-17-28-25(19-21)33-29(35-28)20-10-9-11-22(18-20)34-26-14-7-5-12-23(26)24-13-6-8-15-27(24)34/h5-19H,1-4H3
• InChIKey: HIUAKXLIVJXJHC-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 49.42 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.38
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-carbazol-9-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole?

The IUPAC name of 2-(3-carbazol-9-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole (CID 147786465) is 2-(3-carbazol-9-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole.

What is the SMILES notation for 2-(3-carbazol-9-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole?

The canonical SMILES for 2-(3-carbazol-9-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole is CC1(C)OB(c2ccc3oc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)nc3c2)OC1(C)C.

What is the InChIKey of 2-(3-carbazol-9-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole?

The InChIKey is HIUAKXLIVJXJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27BN2O3/c1-30(2)31(3,4)37-32(36-30)21-16-17-28-25(19-21)33-29(35-28)20-10-9-11-22(18-20)34-26-14-7-5-12-23(26)24-13-6-8-15-27(24)34/h5-19H,1-4H3.

What are the key properties of 2-(3-carbazol-9-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole?

2-(3-carbazol-9-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole has a molecular weight of 486.38 g/mol, XLogP of 6.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-carbazol-9-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole is sourced from PubChem (CID 147786465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).