6-chloro-2-naphthalen-2-yl-4-(4-phenylnaphthalen-2-yl)-1,2,3,4-tetrahydro-1,3,5-triazine

C29H22ClN3 — CID 166801791

About 6-chloro-2-naphthalen-2-yl-4-(4-phenylnaphthalen-2-yl)-1,2,3,4-tetrahydro-1,3,5-triazine

6-chloro-2-naphthalen-2-yl-4-(4-phenylnaphthalen-2-yl)-1,2,3,4-tetrahydro-1,3,5-triazine (PubChem CID 166801791) has the molecular formula C29H22ClN3 and a molecular weight of 447.97 g/mol. Its IUPAC name is 6-chloro-2-naphthalen-2-yl-4-(4-phenylnaphthalen-2-yl)-1,2,3,4-tetrahydro-1,3,5-triazine.

Molecular Properties

• Compound Name: 6-chloro-2-naphthalen-2-yl-4-(4-phenylnaphthalen-2-yl)-1,2,3,4-tetrahydro-1,3,5-triazine
• PubChem CID: 166801791
• Molecular Formula: C29H22ClN3
• Molecular Weight: 447.97 g/mol
• Exact Mass: 447.15
• IUPAC Name: 6-chloro-2-naphthalen-2-yl-4-(4-phenylnaphthalen-2-yl)-1,2,3,4-tetrahydro-1,3,5-triazine
• SMILES: ClC1=NC(c2cc(-c3ccccc3)c3ccccc3c2)NC(c2ccc3ccccc3c2)N1
• InChI: InChI=1S/C29H22ClN3/c30-29-32-27(23-15-14-19-8-4-5-11-21(19)16-23)31-28(33-29)24-17-22-12-6-7-13-25(22)26(18-24)20-9-2-1-3-10-20/h1-18,27-28,31H,(H,32,33)
• InChIKey: PYQZTOVTZNWIPW-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 36.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.97
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-chloro-2-naphthalen-2-yl-4-(4-phenylnaphthalen-2-yl)-1,2,3,4-tetrahydro-1,3,5-triazine (CID 166801791) is 6-chloro-2-naphthalen-2-yl-4-(4-phenylnaphthalen-2-yl)-1,2,3,4-tetrahydro-1,3,5-triazine.

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

The canonical SMILES for 6-chloro-2-naphthalen-2-yl-4-(4-phenylnaphthalen-2-yl)-1,2,3,4-tetrahydro-1,3,5-triazine is ClC1=NC(c2cc(-c3ccccc3)c3ccccc3c2)NC(c2ccc3ccccc3c2)N1.

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

The InChIKey is PYQZTOVTZNWIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClN3/c30-29-32-27(23-15-14-19-8-4-5-11-21(19)16-23)31-28(33-29)24-17-22-12-6-7-13-25(22)26(18-24)20-9-2-1-3-10-20/h1-18,27-28,31H,(H,32,33).

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

6-chloro-2-naphthalen-2-yl-4-(4-phenylnaphthalen-2-yl)-1,2,3,4-tetrahydro-1,3,5-triazine has a molecular weight of 447.97 g/mol, XLogP of 7.14, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-2-naphthalen-2-yl-4-(4-phenylnaphthalen-2-yl)-1,2,3,4-tetrahydro-1,3,5-triazine is sourced from PubChem (CID 166801791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).