N-cyclohexa-1,5-dien-1-yl-N-(4-dibenzofuran-1-ylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C36H34BNO3 — CID 142408522

About N-cyclohexa-1,5-dien-1-yl-N-(4-dibenzofuran-1-ylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

N-cyclohexa-1,5-dien-1-yl-N-(4-dibenzofuran-1-ylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 142408522) has the molecular formula C36H34BNO3 and a molecular weight of 539.48 g/mol. Its IUPAC name is N-cyclohexa-1,5-dien-1-yl-N-(4-dibenzofuran-1-ylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

• Compound Name: N-cyclohexa-1,5-dien-1-yl-N-(4-dibenzofuran-1-ylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• PubChem CID: 142408522
• Molecular Formula: C36H34BNO3
• Molecular Weight: 539.48 g/mol
• Exact Mass: 539.26
• IUPAC Name: N-cyclohexa-1,5-dien-1-yl-N-(4-dibenzofuran-1-ylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• SMILES: CC1(C)OB(c2ccc(N(C3=CCCC=C3)c3ccc(-c4cccc5oc6ccccc6c45)cc3)cc2)OC1(C)C
• InChI: InChI=1S/C36H34BNO3/c1-35(2)36(3,4)41-37(40-35)26-19-23-29(24-20-26)38(27-11-6-5-7-12-27)28-21-17-25(18-22-28)30-14-10-16-33-34(30)31-13-8-9-15-32(31)39-33/h6,8-24H,5,7H2,1-4H3
• InChIKey: QCPVNNQRTGHGGL-UHFFFAOYSA-N
• XLogP: 8.92
• TPSA: 34.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.48
LogP ≤ 5	8.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-cyclohexa-1,5-dien-1-yl-N-(4-dibenzofuran-1-ylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The IUPAC name of N-cyclohexa-1,5-dien-1-yl-N-(4-dibenzofuran-1-ylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 142408522) is N-cyclohexa-1,5-dien-1-yl-N-(4-dibenzofuran-1-ylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

What is the SMILES notation for N-cyclohexa-1,5-dien-1-yl-N-(4-dibenzofuran-1-ylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The canonical SMILES for N-cyclohexa-1,5-dien-1-yl-N-(4-dibenzofuran-1-ylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is CC1(C)OB(c2ccc(N(C3=CCCC=C3)c3ccc(-c4cccc5oc6ccccc6c45)cc3)cc2)OC1(C)C.

What is the InChIKey of N-cyclohexa-1,5-dien-1-yl-N-(4-dibenzofuran-1-ylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The InChIKey is QCPVNNQRTGHGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34BNO3/c1-35(2)36(3,4)41-37(40-35)26-19-23-29(24-20-26)38(27-11-6-5-7-12-27)28-21-17-25(18-22-28)30-14-10-16-33-34(30)31-13-8-9-15-32(31)39-33/h6,8-24H,5,7H2,1-4H3.

What are the key properties of N-cyclohexa-1,5-dien-1-yl-N-(4-dibenzofuran-1-ylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

N-cyclohexa-1,5-dien-1-yl-N-(4-dibenzofuran-1-ylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 539.48 g/mol, XLogP of 8.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexa-1,5-dien-1-yl-N-(4-dibenzofuran-1-ylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 142408522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).