3-[4-[1-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]naphthalen-1-yl]aniline

C47H32N4 — CID 147605459

About 3-[4-[1-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]naphthalen-1-yl]aniline

3-[4-[1-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]naphthalen-1-yl]aniline (PubChem CID 147605459) has the molecular formula C47H32N4 and a molecular weight of 652.80 g/mol. Its IUPAC name is 3-[4-[1-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]naphthalen-1-yl]aniline.

Molecular Properties

• Compound Name: 3-[4-[1-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]naphthalen-1-yl]aniline
• PubChem CID: 147605459
• Molecular Formula: C47H32N4
• Molecular Weight: 652.80 g/mol
• Exact Mass: 652.26
• IUPAC Name: 3-[4-[1-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]naphthalen-1-yl]aniline
• SMILES: Nc1cccc(-c2ccc(-c3ccc4ccccc4c3-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)c3ccccc23)c1
• InChI: InChI=1S/C47H32N4/c48-37-18-11-17-36(30-37)38-28-29-42(41-21-10-9-20-40(38)41)43-27-26-31-12-7-8-19-39(31)44(43)32-22-24-35(25-23-32)47-50-45(33-13-3-1-4-14-33)49-46(51-47)34-15-5-2-6-16-34/h1-30H,48H2
• InChIKey: GAYXDOKUJJVCGG-UHFFFAOYSA-N
• XLogP: 11.76
• TPSA: 64.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.80
LogP ≤ 5	11.76
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 3-[4-[1-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]naphthalen-1-yl]aniline?

The IUPAC name of 3-[4-[1-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]naphthalen-1-yl]aniline (CID 147605459) is 3-[4-[1-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]naphthalen-1-yl]aniline.

What is the SMILES notation for 3-[4-[1-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]naphthalen-1-yl]aniline?

The canonical SMILES for 3-[4-[1-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]naphthalen-1-yl]aniline is Nc1cccc(-c2ccc(-c3ccc4ccccc4c3-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)c3ccccc23)c1.

What is the InChIKey of 3-[4-[1-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]naphthalen-1-yl]aniline?

The InChIKey is GAYXDOKUJJVCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32N4/c48-37-18-11-17-36(30-37)38-28-29-42(41-21-10-9-20-40(38)41)43-27-26-31-12-7-8-19-39(31)44(43)32-22-24-35(25-23-32)47-50-45(33-13-3-1-4-14-33)49-46(51-47)34-15-5-2-6-16-34/h1-30H,48H2.

What are the key properties of 3-[4-[1-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]naphthalen-1-yl]aniline?

3-[4-[1-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]naphthalen-1-yl]aniline has a molecular weight of 652.80 g/mol, XLogP of 11.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]naphthalen-1-yl]aniline is sourced from PubChem (CID 147605459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).