1-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[f]indole

C30H28BNO2 — CID 154596694

About 1-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[f]indole

1-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[f]indole (PubChem CID 154596694) has the molecular formula C30H28BNO2 and a molecular weight of 445.37 g/mol. Its IUPAC name is 1-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[f]indole.

Molecular Properties

• Compound Name: 1-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[f]indole
• PubChem CID: 154596694
• Molecular Formula: C30H28BNO2
• Molecular Weight: 445.37 g/mol
• Exact Mass: 445.22
• IUPAC Name: 1-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[f]indole
• SMILES: CC1(C)OB(c2cccc(-c3cn(-c4ccccc4)c4cc5ccccc5cc34)c2)OC1(C)C
• InChI: InChI=1S/C30H28BNO2/c1-29(2)30(3,4)34-31(33-29)24-14-10-13-23(17-24)27-20-32(25-15-6-5-7-16-25)28-19-22-12-9-8-11-21(22)18-26(27)28/h5-20H,1-4H3
• InChIKey: GEXZQOIVMYBNFP-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 23.39 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.37
LogP ≤ 5	6.75
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 1-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[f]indole?

The IUPAC name of 1-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[f]indole (CID 154596694) is 1-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[f]indole.

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

The canonical SMILES for 1-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[f]indole is CC1(C)OB(c2cccc(-c3cn(-c4ccccc4)c4cc5ccccc5cc34)c2)OC1(C)C.

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

The InChIKey is GEXZQOIVMYBNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28BNO2/c1-29(2)30(3,4)34-31(33-29)24-14-10-13-23(17-24)27-20-32(25-15-6-5-7-16-25)28-19-22-12-9-8-11-21(22)18-26(27)28/h5-20H,1-4H3.

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

1-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[f]indole has a molecular weight of 445.37 g/mol, XLogP of 6.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[f]indole is sourced from PubChem (CID 154596694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).