2-(4-naphthalen-1-ylphenyl)-4-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-6-phenanthren-9-yl-1,3,5-triazine

C45H24F5N3 — CID 156695703

About 2-(4-naphthalen-1-ylphenyl)-4-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-6-phenanthren-9-yl-1,3,5-triazine

2-(4-naphthalen-1-ylphenyl)-4-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-6-phenanthren-9-yl-1,3,5-triazine (PubChem CID 156695703) has the molecular formula C45H24F5N3 and a molecular weight of 701.70 g/mol. Its IUPAC name is 2-(4-naphthalen-1-ylphenyl)-4-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-6-phenanthren-9-yl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(4-naphthalen-1-ylphenyl)-4-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-6-phenanthren-9-yl-1,3,5-triazine
• PubChem CID: 156695703
• Molecular Formula: C45H24F5N3
• Molecular Weight: 701.70 g/mol
• Exact Mass: 701.19
• IUPAC Name: 2-(4-naphthalen-1-ylphenyl)-4-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-6-phenanthren-9-yl-1,3,5-triazine
• SMILES: Fc1c(F)c(F)c(-c2ccc(-c3nc(-c4ccc(-c5cccc6ccccc56)cc4)nc(-c4cc5ccccc5c5ccccc45)n3)cc2)c(F)c1F
• InChI: InChI=1S/C45H24F5N3/c46-38-37(39(47)41(49)42(50)40(38)48)27-18-22-29(23-19-27)44-51-43(28-20-16-26(17-21-28)32-15-7-10-25-8-1-3-11-31(25)32)52-45(53-44)36-24-30-9-2-4-12-33(30)34-13-5-6-14-35(34)36/h1-24H
• InChIKey: PGYOOJXNFMPAMD-UHFFFAOYSA-N
• XLogP: 12.36
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.70
LogP ≤ 5	12.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-naphthalen-1-ylphenyl)-4-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-6-phenanthren-9-yl-1,3,5-triazine?

The IUPAC name of 2-(4-naphthalen-1-ylphenyl)-4-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-6-phenanthren-9-yl-1,3,5-triazine (CID 156695703) is 2-(4-naphthalen-1-ylphenyl)-4-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-6-phenanthren-9-yl-1,3,5-triazine.

What is the SMILES notation for 2-(4-naphthalen-1-ylphenyl)-4-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-6-phenanthren-9-yl-1,3,5-triazine?

The canonical SMILES for 2-(4-naphthalen-1-ylphenyl)-4-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-6-phenanthren-9-yl-1,3,5-triazine is Fc1c(F)c(F)c(-c2ccc(-c3nc(-c4ccc(-c5cccc6ccccc56)cc4)nc(-c4cc5ccccc5c5ccccc45)n3)cc2)c(F)c1F.

What is the InChIKey of 2-(4-naphthalen-1-ylphenyl)-4-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-6-phenanthren-9-yl-1,3,5-triazine?

The InChIKey is PGYOOJXNFMPAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H24F5N3/c46-38-37(39(47)41(49)42(50)40(38)48)27-18-22-29(23-19-27)44-51-43(28-20-16-26(17-21-28)32-15-7-10-25-8-1-3-11-31(25)32)52-45(53-44)36-24-30-9-2-4-12-33(30)34-13-5-6-14-35(34)36/h1-24H.

What are the key properties of 2-(4-naphthalen-1-ylphenyl)-4-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-6-phenanthren-9-yl-1,3,5-triazine?

2-(4-naphthalen-1-ylphenyl)-4-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-6-phenanthren-9-yl-1,3,5-triazine has a molecular weight of 701.70 g/mol, XLogP of 12.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-naphthalen-1-ylphenyl)-4-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-6-phenanthren-9-yl-1,3,5-triazine is sourced from PubChem (CID 156695703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).