N-(2,2-diphenylethenyl)-N-(4-methylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C33H34BNO2 — CID 142733388

About N-(2,2-diphenylethenyl)-N-(4-methylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

N-(2,2-diphenylethenyl)-N-(4-methylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 142733388) has the molecular formula C33H34BNO2 and a molecular weight of 487.45 g/mol. Its IUPAC name is N-(2,2-diphenylethenyl)-N-(4-methylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

• Compound Name: N-(2,2-diphenylethenyl)-N-(4-methylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• PubChem CID: 142733388
• Molecular Formula: C33H34BNO2
• Molecular Weight: 487.45 g/mol
• Exact Mass: 487.27
• IUPAC Name: N-(2,2-diphenylethenyl)-N-(4-methylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• SMILES: Cc1ccc(N(C=C(c2ccccc2)c2ccccc2)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1
• InChI: InChI=1S/C33H34BNO2/c1-25-16-20-29(21-17-25)35(24-31(26-12-8-6-9-13-26)27-14-10-7-11-15-27)30-22-18-28(19-23-30)34-36-32(2,3)33(4,5)37-34/h6-24H,1-5H3
• InChIKey: NDXDABYJQBIWHQ-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.45
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenone(7)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2,2-diphenylethenyl)-N-(4-methylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The IUPAC name of N-(2,2-diphenylethenyl)-N-(4-methylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 142733388) is N-(2,2-diphenylethenyl)-N-(4-methylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

What is the SMILES notation for N-(2,2-diphenylethenyl)-N-(4-methylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The canonical SMILES for N-(2,2-diphenylethenyl)-N-(4-methylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is Cc1ccc(N(C=C(c2ccccc2)c2ccccc2)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1.

What is the InChIKey of N-(2,2-diphenylethenyl)-N-(4-methylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The InChIKey is NDXDABYJQBIWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34BNO2/c1-25-16-20-29(21-17-25)35(24-31(26-12-8-6-9-13-26)27-14-10-7-11-15-27)30-22-18-28(19-23-30)34-36-32(2,3)33(4,5)37-34/h6-24H,1-5H3.

What are the key properties of N-(2,2-diphenylethenyl)-N-(4-methylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

N-(2,2-diphenylethenyl)-N-(4-methylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 487.45 g/mol, XLogP of 7.52, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,2-diphenylethenyl)-N-(4-methylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 142733388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).