2-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-5-(6-phenylnaphthalen-2-yl)phenyl]-4-(3-phenanthren-2-ylphenyl)-6-phenyl-1,3,5-triazine

C61H39N3 — CID 170691032

About 2-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-5-(6-phenylnaphthalen-2-yl)phenyl]-4-(3-phenanthren-2-ylphenyl)-6-phenyl-1,3,5-triazine

2-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-5-(6-phenylnaphthalen-2-yl)phenyl]-4-(3-phenanthren-2-ylphenyl)-6-phenyl-1,3,5-triazine (PubChem CID 170691032) has the molecular formula C61H39N3 and a molecular weight of 821.05 g/mol. Its IUPAC name is 2-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-5-(6-phenylnaphthalen-2-yl)phenyl]-4-(3-phenanthren-2-ylphenyl)-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-5-(6-phenylnaphthalen-2-yl)phenyl]-4-(3-phenanthren-2-ylphenyl)-6-phenyl-1,3,5-triazine
• PubChem CID: 170691032
• Molecular Formula: C61H39N3
• Molecular Weight: 821.05 g/mol
• Exact Mass: 820.36
• IUPAC Name: 2-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-5-(6-phenylnaphthalen-2-yl)phenyl]-4-(3-phenanthren-2-ylphenyl)-6-phenyl-1,3,5-triazine
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3cc(-c4ccc5cc(-c6ccccc6)ccc5c4)cc(-c4nc(-c5ccccc5)nc(-c5cccc(-c6ccc7c(ccc8ccccc87)c6)c5)n4)c3)c([2H])c([2H])c([2H])c2c1[2H]
• InChI: InChI=1S/C61H39N3/c1-3-13-40(14-4-1)45-26-27-47-34-49(29-28-46(47)33-45)52-37-53(57-24-12-19-41-15-7-9-22-55(41)57)39-54(38-52)61-63-59(43-17-5-2-6-18-43)62-60(64-61)51-21-11-20-44(36-51)48-31-32-58-50(35-48)30-25-42-16-8-10-23-56(42)58/h1-39H/i7D,9D,12D,15D,19D,22D,24D
• InChIKey: IZWBTOILUIEFOY-PPNXLJDYSA-N
• XLogP: 16.15
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.05
LogP ≤ 5	16.15
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-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-5-(6-phenylnaphthalen-2-yl)phenyl]-4-(3-phenanthren-2-ylphenyl)-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-5-(6-phenylnaphthalen-2-yl)phenyl]-4-(3-phenanthren-2-ylphenyl)-6-phenyl-1,3,5-triazine (CID 170691032) is 2-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-5-(6-phenylnaphthalen-2-yl)phenyl]-4-(3-phenanthren-2-ylphenyl)-6-phenyl-1,3,5-triazine.

What is the SMILES notation for 2-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-5-(6-phenylnaphthalen-2-yl)phenyl]-4-(3-phenanthren-2-ylphenyl)-6-phenyl-1,3,5-triazine?

The canonical SMILES for 2-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-5-(6-phenylnaphthalen-2-yl)phenyl]-4-(3-phenanthren-2-ylphenyl)-6-phenyl-1,3,5-triazine is [2H]c1c([2H])c([2H])c2c(-c3cc(-c4ccc5cc(-c6ccccc6)ccc5c4)cc(-c4nc(-c5ccccc5)nc(-c5cccc(-c6ccc7c(ccc8ccccc87)c6)c5)n4)c3)c([2H])c([2H])c([2H])c2c1[2H].

What is the InChIKey of 2-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-5-(6-phenylnaphthalen-2-yl)phenyl]-4-(3-phenanthren-2-ylphenyl)-6-phenyl-1,3,5-triazine?

The InChIKey is IZWBTOILUIEFOY-PPNXLJDYSA-N. The full InChI is InChI=1S/C61H39N3/c1-3-13-40(14-4-1)45-26-27-47-34-49(29-28-46(47)33-45)52-37-53(57-24-12-19-41-15-7-9-22-55(41)57)39-54(38-52)61-63-59(43-17-5-2-6-18-43)62-60(64-61)51-21-11-20-44(36-51)48-31-32-58-50(35-48)30-25-42-16-8-10-23-56(42)58/h1-39H/i7D,9D,12D,15D,19D,22D,24D.

What are the key properties of 2-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-5-(6-phenylnaphthalen-2-yl)phenyl]-4-(3-phenanthren-2-ylphenyl)-6-phenyl-1,3,5-triazine?

2-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-5-(6-phenylnaphthalen-2-yl)phenyl]-4-(3-phenanthren-2-ylphenyl)-6-phenyl-1,3,5-triazine has a molecular weight of 821.05 g/mol, XLogP of 16.15, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-5-(6-phenylnaphthalen-2-yl)phenyl]-4-(3-phenanthren-2-ylphenyl)-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 170691032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).