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

C45H29N3 — CID 171598227

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

2-phenanthren-2-yl-4-phenyl-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine (PubChem CID 171598227) has the molecular formula C45H29N3 and a molecular weight of 611.75 g/mol. Its IUPAC name is 2-phenanthren-2-yl-4-phenyl-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-phenanthren-2-yl-4-phenyl-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine
• PubChem CID: 171598227
• Molecular Formula: C45H29N3
• Molecular Weight: 611.75 g/mol
• Exact Mass: 611.24
• IUPAC Name: 2-phenanthren-2-yl-4-phenyl-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine
• SMILES: c1ccc(-c2ccc3cc(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccc7c(ccc8ccccc87)c6)n5)c4)ccc3c2)cc1
• InChI: InChI=1S/C45H29N3/c1-3-10-30(11-4-1)34-19-20-37-27-35(21-22-36(37)26-34)33-15-9-16-39(28-33)44-46-43(32-13-5-2-6-14-32)47-45(48-44)40-24-25-42-38(29-40)23-18-31-12-7-8-17-41(31)42/h1-29H
• InChIKey: CSBWNVYXGPVTES-UHFFFAOYSA-N
• XLogP: 11.67
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.75
LogP ≤ 5	11.67
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-phenanthren-2-yl-4-phenyl-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine?

The IUPAC name of 2-phenanthren-2-yl-4-phenyl-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine (CID 171598227) is 2-phenanthren-2-yl-4-phenyl-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine.

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

The canonical SMILES for 2-phenanthren-2-yl-4-phenyl-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine is c1ccc(-c2ccc3cc(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccc7c(ccc8ccccc87)c6)n5)c4)ccc3c2)cc1.

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

The InChIKey is CSBWNVYXGPVTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29N3/c1-3-10-30(11-4-1)34-19-20-37-27-35(21-22-36(37)26-34)33-15-9-16-39(28-33)44-46-43(32-13-5-2-6-14-32)47-45(48-44)40-24-25-42-38(29-40)23-18-31-12-7-8-17-41(31)42/h1-29H.

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

2-phenanthren-2-yl-4-phenyl-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine has a molecular weight of 611.75 g/mol, XLogP of 11.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenanthren-2-yl-4-phenyl-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 171598227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).