4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)-11,11-diphenylbenzo[b]fluoren-2-yl]aniline

C50H34N4 — CID 163420554

About 4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)-11,11-diphenylbenzo[b]fluoren-2-yl]aniline

4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)-11,11-diphenylbenzo[b]fluoren-2-yl]aniline (PubChem CID 163420554) has the molecular formula C50H34N4 and a molecular weight of 690.85 g/mol. Its IUPAC name is 4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)-11,11-diphenylbenzo[b]fluoren-2-yl]aniline.

Molecular Properties

• Compound Name: 4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)-11,11-diphenylbenzo[b]fluoren-2-yl]aniline
• PubChem CID: 163420554
• Molecular Formula: C50H34N4
• Molecular Weight: 690.85 g/mol
• Exact Mass: 690.28
• IUPAC Name: 4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)-11,11-diphenylbenzo[b]fluoren-2-yl]aniline
• SMILES: Nc1ccc(-c2ccc3c(c2)C(c2ccccc2)(c2ccccc2)c2cc4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc4cc2-3)cc1
• InChI: InChI=1S/C50H34N4/c51-42-26-23-33(24-27-42)37-25-28-43-44-30-36-21-22-38(49-53-47(34-13-5-1-6-14-34)52-48(54-49)35-15-7-2-8-16-35)29-39(36)32-46(44)50(45(43)31-37,40-17-9-3-10-18-40)41-19-11-4-12-20-41/h1-32H,51H2
• InChIKey: AIBPIHKEYSCKLD-UHFFFAOYSA-N
• XLogP: 11.64
• TPSA: 64.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.85
LogP ≤ 5	11.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)-11,11-diphenylbenzo[b]fluoren-2-yl]aniline?

The IUPAC name of 4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)-11,11-diphenylbenzo[b]fluoren-2-yl]aniline (CID 163420554) is 4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)-11,11-diphenylbenzo[b]fluoren-2-yl]aniline.

What is the SMILES notation for 4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)-11,11-diphenylbenzo[b]fluoren-2-yl]aniline?

The canonical SMILES for 4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)-11,11-diphenylbenzo[b]fluoren-2-yl]aniline is Nc1ccc(-c2ccc3c(c2)C(c2ccccc2)(c2ccccc2)c2cc4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc4cc2-3)cc1.

What is the InChIKey of 4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)-11,11-diphenylbenzo[b]fluoren-2-yl]aniline?

The InChIKey is AIBPIHKEYSCKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H34N4/c51-42-26-23-33(24-27-42)37-25-28-43-44-30-36-21-22-38(49-53-47(34-13-5-1-6-14-34)52-48(54-49)35-15-7-2-8-16-35)29-39(36)32-46(44)50(45(43)31-37,40-17-9-3-10-18-40)41-19-11-4-12-20-41/h1-32H,51H2.

What are the key properties of 4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)-11,11-diphenylbenzo[b]fluoren-2-yl]aniline?

4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)-11,11-diphenylbenzo[b]fluoren-2-yl]aniline has a molecular weight of 690.85 g/mol, XLogP of 11.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)-11,11-diphenylbenzo[b]fluoren-2-yl]aniline is sourced from PubChem (CID 163420554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).