2-chloro-4-[3-(2-phenanthren-1-ylphenyl)phenyl]-6-(6-phenylnaphthalen-1-yl)-1,3,5-triazine

C45H28ClN3 — CID 172509602

About 2-chloro-4-[3-(2-phenanthren-1-ylphenyl)phenyl]-6-(6-phenylnaphthalen-1-yl)-1,3,5-triazine

2-chloro-4-[3-(2-phenanthren-1-ylphenyl)phenyl]-6-(6-phenylnaphthalen-1-yl)-1,3,5-triazine (PubChem CID 172509602) has the molecular formula C45H28ClN3 and a molecular weight of 646.19 g/mol. Its IUPAC name is 2-chloro-4-[3-(2-phenanthren-1-ylphenyl)phenyl]-6-(6-phenylnaphthalen-1-yl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-chloro-4-[3-(2-phenanthren-1-ylphenyl)phenyl]-6-(6-phenylnaphthalen-1-yl)-1,3,5-triazine
• PubChem CID: 172509602
• Molecular Formula: C45H28ClN3
• Molecular Weight: 646.19 g/mol
• Exact Mass: 645.20
• IUPAC Name: 2-chloro-4-[3-(2-phenanthren-1-ylphenyl)phenyl]-6-(6-phenylnaphthalen-1-yl)-1,3,5-triazine
• SMILES: Clc1nc(-c2cccc(-c3ccccc3-c3cccc4c3ccc3ccccc34)c2)nc(-c2cccc3cc(-c4ccccc4)ccc23)n1
• InChI: InChI=1S/C45H28ClN3/c46-45-48-43(47-44(49-45)42-22-9-15-32-27-31(24-25-37(32)42)29-11-2-1-3-12-29)34-16-8-14-33(28-34)36-18-6-7-19-38(36)40-21-10-20-39-35-17-5-4-13-30(35)23-26-41(39)40/h1-28H
• InChIKey: HTVFSKOTLNWXHU-UHFFFAOYSA-N
• XLogP: 12.32
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.19
LogP ≤ 5	12.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-(2-phenanthren-1-ylphenyl)phenyl]-6-(6-phenylnaphthalen-1-yl)-1,3,5-triazine?

The IUPAC name of 2-chloro-4-[3-(2-phenanthren-1-ylphenyl)phenyl]-6-(6-phenylnaphthalen-1-yl)-1,3,5-triazine (CID 172509602) is 2-chloro-4-[3-(2-phenanthren-1-ylphenyl)phenyl]-6-(6-phenylnaphthalen-1-yl)-1,3,5-triazine.

What is the SMILES notation for 2-chloro-4-[3-(2-phenanthren-1-ylphenyl)phenyl]-6-(6-phenylnaphthalen-1-yl)-1,3,5-triazine?

The canonical SMILES for 2-chloro-4-[3-(2-phenanthren-1-ylphenyl)phenyl]-6-(6-phenylnaphthalen-1-yl)-1,3,5-triazine is Clc1nc(-c2cccc(-c3ccccc3-c3cccc4c3ccc3ccccc34)c2)nc(-c2cccc3cc(-c4ccccc4)ccc23)n1.

What is the InChIKey of 2-chloro-4-[3-(2-phenanthren-1-ylphenyl)phenyl]-6-(6-phenylnaphthalen-1-yl)-1,3,5-triazine?

The InChIKey is HTVFSKOTLNWXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28ClN3/c46-45-48-43(47-44(49-45)42-22-9-15-32-27-31(24-25-37(32)42)29-11-2-1-3-12-29)34-16-8-14-33(28-34)36-18-6-7-19-38(36)40-21-10-20-39-35-17-5-4-13-30(35)23-26-41(39)40/h1-28H.

What are the key properties of 2-chloro-4-[3-(2-phenanthren-1-ylphenyl)phenyl]-6-(6-phenylnaphthalen-1-yl)-1,3,5-triazine?

2-chloro-4-[3-(2-phenanthren-1-ylphenyl)phenyl]-6-(6-phenylnaphthalen-1-yl)-1,3,5-triazine has a molecular weight of 646.19 g/mol, XLogP of 12.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[3-(2-phenanthren-1-ylphenyl)phenyl]-6-(6-phenylnaphthalen-1-yl)-1,3,5-triazine is sourced from PubChem (CID 172509602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).