2-[3-(6-naphthalen-1-ylnaphthalen-2-yl)phenyl]-4-(4-phenylnaphthalen-1-yl)-6-(2,3,4,5-tetradeuterio-6-phenylphenyl)-1,3,5-triazine

C57H37N3 — CID 169040045

About 2-[3-(6-naphthalen-1-ylnaphthalen-2-yl)phenyl]-4-(4-phenylnaphthalen-1-yl)-6-(2,3,4,5-tetradeuterio-6-phenylphenyl)-1,3,5-triazine

2-[3-(6-naphthalen-1-ylnaphthalen-2-yl)phenyl]-4-(4-phenylnaphthalen-1-yl)-6-(2,3,4,5-tetradeuterio-6-phenylphenyl)-1,3,5-triazine (PubChem CID 169040045) has the molecular formula C57H37N3 and a molecular weight of 767.97 g/mol. Its IUPAC name is 2-[3-(6-naphthalen-1-ylnaphthalen-2-yl)phenyl]-4-(4-phenylnaphthalen-1-yl)-6-(2,3,4,5-tetradeuterio-6-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[3-(6-naphthalen-1-ylnaphthalen-2-yl)phenyl]-4-(4-phenylnaphthalen-1-yl)-6-(2,3,4,5-tetradeuterio-6-phenylphenyl)-1,3,5-triazine
• PubChem CID: 169040045
• Molecular Formula: C57H37N3
• Molecular Weight: 767.97 g/mol
• Exact Mass: 767.32
• IUPAC Name: 2-[3-(6-naphthalen-1-ylnaphthalen-2-yl)phenyl]-4-(4-phenylnaphthalen-1-yl)-6-(2,3,4,5-tetradeuterio-6-phenylphenyl)-1,3,5-triazine
• SMILES: [2H]c1c([2H])c([2H])c(-c2nc(-c3cccc(-c4ccc5cc(-c6cccc7ccccc67)ccc5c4)c3)nc(-c3ccc(-c4ccccc4)c4ccccc34)n2)c(-c2ccccc2)c1[2H]
• InChI: InChI=1S/C57H37N3/c1-3-15-38(16-4-1)48-24-9-12-27-53(48)56-58-55(59-57(60-56)54-34-33-50(39-17-5-2-6-18-39)51-25-10-11-26-52(51)54)46-22-13-21-41(37-46)42-29-30-44-36-45(32-31-43(44)35-42)49-28-14-20-40-19-7-8-23-47(40)49/h1-37H/i9D,12D,24D,27D
• InChIKey: HMZYYUMYYSUSON-XDQHMZBESA-N
• XLogP: 15.00
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.97
LogP ≤ 5	15.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[3-(6-naphthalen-1-ylnaphthalen-2-yl)phenyl]-4-(4-phenylnaphthalen-1-yl)-6-(2,3,4,5-tetradeuterio-6-phenylphenyl)-1,3,5-triazine?

The IUPAC name of 2-[3-(6-naphthalen-1-ylnaphthalen-2-yl)phenyl]-4-(4-phenylnaphthalen-1-yl)-6-(2,3,4,5-tetradeuterio-6-phenylphenyl)-1,3,5-triazine (CID 169040045) is 2-[3-(6-naphthalen-1-ylnaphthalen-2-yl)phenyl]-4-(4-phenylnaphthalen-1-yl)-6-(2,3,4,5-tetradeuterio-6-phenylphenyl)-1,3,5-triazine.

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

The canonical SMILES for 2-[3-(6-naphthalen-1-ylnaphthalen-2-yl)phenyl]-4-(4-phenylnaphthalen-1-yl)-6-(2,3,4,5-tetradeuterio-6-phenylphenyl)-1,3,5-triazine is [2H]c1c([2H])c([2H])c(-c2nc(-c3cccc(-c4ccc5cc(-c6cccc7ccccc67)ccc5c4)c3)nc(-c3ccc(-c4ccccc4)c4ccccc34)n2)c(-c2ccccc2)c1[2H].

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

The InChIKey is HMZYYUMYYSUSON-XDQHMZBESA-N. The full InChI is InChI=1S/C57H37N3/c1-3-15-38(16-4-1)48-24-9-12-27-53(48)56-58-55(59-57(60-56)54-34-33-50(39-17-5-2-6-18-39)51-25-10-11-26-52(51)54)46-22-13-21-41(37-46)42-29-30-44-36-45(32-31-43(44)35-42)49-28-14-20-40-19-7-8-23-47(40)49/h1-37H/i9D,12D,24D,27D.

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

2-[3-(6-naphthalen-1-ylnaphthalen-2-yl)phenyl]-4-(4-phenylnaphthalen-1-yl)-6-(2,3,4,5-tetradeuterio-6-phenylphenyl)-1,3,5-triazine has a molecular weight of 767.97 g/mol, XLogP of 15.00, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(6-naphthalen-1-ylnaphthalen-2-yl)phenyl]-4-(4-phenylnaphthalen-1-yl)-6-(2,3,4,5-tetradeuterio-6-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 169040045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).