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

C61H39N3 — CID 171439436

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

2-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-4-(5-naphthalen-1-ylnaphthalen-1-yl)-6-[3-(4-naphthalen-1-ylphenyl)phenyl]-1,3,5-triazine (PubChem CID 171439436) 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)phenyl]-4-(5-naphthalen-1-ylnaphthalen-1-yl)-6-[3-(4-naphthalen-1-ylphenyl)phenyl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-4-(5-naphthalen-1-ylnaphthalen-1-yl)-6-[3-(4-naphthalen-1-ylphenyl)phenyl]-1,3,5-triazine
• PubChem CID: 171439436
• 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)phenyl]-4-(5-naphthalen-1-ylnaphthalen-1-yl)-6-[3-(4-naphthalen-1-ylphenyl)phenyl]-1,3,5-triazine
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3cccc(-c4nc(-c5cccc(-c6ccc(-c7cccc8ccccc78)cc6)c5)nc(-c5cccc6c(-c7cccc8ccccc78)cccc56)n4)c3)c([2H])c([2H])c([2H])c2c1[2H]
• InChI: InChI=1S/C61H39N3/c1-4-24-49-41(14-1)17-9-27-51(49)44-36-34-40(35-37-44)45-20-7-22-47(38-45)59-62-60(48-23-8-21-46(39-48)53-28-10-18-42-15-2-5-25-50(42)53)64-61(63-59)58-33-13-31-56-55(30-12-32-57(56)58)54-29-11-19-43-16-3-6-26-52(43)54/h1-39H/i2D,5D,10D,15D,18D,25D,28D
• InChIKey: JAGAPHDKVGUPRZ-DVBXDKOPSA-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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-4-(5-naphthalen-1-ylnaphthalen-1-yl)-6-[3-(4-naphthalen-1-ylphenyl)phenyl]-1,3,5-triazine?

The IUPAC name of 2-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-4-(5-naphthalen-1-ylnaphthalen-1-yl)-6-[3-(4-naphthalen-1-ylphenyl)phenyl]-1,3,5-triazine (CID 171439436) is 2-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-4-(5-naphthalen-1-ylnaphthalen-1-yl)-6-[3-(4-naphthalen-1-ylphenyl)phenyl]-1,3,5-triazine.

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

The canonical SMILES for 2-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-4-(5-naphthalen-1-ylnaphthalen-1-yl)-6-[3-(4-naphthalen-1-ylphenyl)phenyl]-1,3,5-triazine is [2H]c1c([2H])c([2H])c2c(-c3cccc(-c4nc(-c5cccc(-c6ccc(-c7cccc8ccccc78)cc6)c5)nc(-c5cccc6c(-c7cccc8ccccc78)cccc56)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)phenyl]-4-(5-naphthalen-1-ylnaphthalen-1-yl)-6-[3-(4-naphthalen-1-ylphenyl)phenyl]-1,3,5-triazine?

The InChIKey is JAGAPHDKVGUPRZ-DVBXDKOPSA-N. The full InChI is InChI=1S/C61H39N3/c1-4-24-49-41(14-1)17-9-27-51(49)44-36-34-40(35-37-44)45-20-7-22-47(38-45)59-62-60(48-23-8-21-46(39-48)53-28-10-18-42-15-2-5-25-50(42)53)64-61(63-59)58-33-13-31-56-55(30-12-32-57(56)58)54-29-11-19-43-16-3-6-26-52(43)54/h1-39H/i2D,5D,10D,15D,18D,25D,28D.

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

2-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-4-(5-naphthalen-1-ylnaphthalen-1-yl)-6-[3-(4-naphthalen-1-ylphenyl)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)phenyl]-4-(5-naphthalen-1-ylnaphthalen-1-yl)-6-[3-(4-naphthalen-1-ylphenyl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 171439436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).