4-chloro-2-naphthalen-2-yl-6-(4-naphthalen-2-ylphenyl)-1,4-dihydro-1,3,5-triazine

C29H20ClN3 — CID 167030048

About 4-chloro-2-naphthalen-2-yl-6-(4-naphthalen-2-ylphenyl)-1,4-dihydro-1,3,5-triazine

4-chloro-2-naphthalen-2-yl-6-(4-naphthalen-2-ylphenyl)-1,4-dihydro-1,3,5-triazine (PubChem CID 167030048) has the molecular formula C29H20ClN3 and a molecular weight of 445.95 g/mol. Its IUPAC name is 4-chloro-2-naphthalen-2-yl-6-(4-naphthalen-2-ylphenyl)-1,4-dihydro-1,3,5-triazine.

Molecular Properties

• Compound Name: 4-chloro-2-naphthalen-2-yl-6-(4-naphthalen-2-ylphenyl)-1,4-dihydro-1,3,5-triazine
• PubChem CID: 167030048
• Molecular Formula: C29H20ClN3
• Molecular Weight: 445.95 g/mol
• Exact Mass: 445.13
• IUPAC Name: 4-chloro-2-naphthalen-2-yl-6-(4-naphthalen-2-ylphenyl)-1,4-dihydro-1,3,5-triazine
• SMILES: ClC1N=C(c2ccc(-c3ccc4ccccc4c3)cc2)NC(c2ccc3ccccc3c2)=N1
• InChI: InChI=1S/C29H20ClN3/c30-29-32-27(31-28(33-29)26-16-12-20-6-2-4-8-24(20)18-26)22-13-9-21(10-14-22)25-15-11-19-5-1-3-7-23(19)17-25/h1-18,29H,(H,31,32,33)
• InChIKey: KWXLDPDJDRLCAK-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 36.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.95
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-naphthalen-2-yl-6-(4-naphthalen-2-ylphenyl)-1,4-dihydro-1,3,5-triazine?

The IUPAC name of 4-chloro-2-naphthalen-2-yl-6-(4-naphthalen-2-ylphenyl)-1,4-dihydro-1,3,5-triazine (CID 167030048) is 4-chloro-2-naphthalen-2-yl-6-(4-naphthalen-2-ylphenyl)-1,4-dihydro-1,3,5-triazine.

What is the SMILES notation for 4-chloro-2-naphthalen-2-yl-6-(4-naphthalen-2-ylphenyl)-1,4-dihydro-1,3,5-triazine?

The canonical SMILES for 4-chloro-2-naphthalen-2-yl-6-(4-naphthalen-2-ylphenyl)-1,4-dihydro-1,3,5-triazine is ClC1N=C(c2ccc(-c3ccc4ccccc4c3)cc2)NC(c2ccc3ccccc3c2)=N1.

What is the InChIKey of 4-chloro-2-naphthalen-2-yl-6-(4-naphthalen-2-ylphenyl)-1,4-dihydro-1,3,5-triazine?

The InChIKey is KWXLDPDJDRLCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20ClN3/c30-29-32-27(31-28(33-29)26-16-12-20-6-2-4-8-24(20)18-26)22-13-9-21(10-14-22)25-15-11-19-5-1-3-7-23(19)17-25/h1-18,29H,(H,31,32,33).

What are the key properties of 4-chloro-2-naphthalen-2-yl-6-(4-naphthalen-2-ylphenyl)-1,4-dihydro-1,3,5-triazine?

4-chloro-2-naphthalen-2-yl-6-(4-naphthalen-2-ylphenyl)-1,4-dihydro-1,3,5-triazine has a molecular weight of 445.95 g/mol, XLogP of 6.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-2-naphthalen-2-yl-6-(4-naphthalen-2-ylphenyl)-1,4-dihydro-1,3,5-triazine is sourced from PubChem (CID 167030048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).