2-[3-(4-naphthalen-1-ylphenyl)phenyl]-4-[6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]-6-(4-phenylphenyl)-1,3,5-triazine

C53H35N3 — CID 169302456

About 2-[3-(4-naphthalen-1-ylphenyl)phenyl]-4-[6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]-6-(4-phenylphenyl)-1,3,5-triazine

2-[3-(4-naphthalen-1-ylphenyl)phenyl]-4-[6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]-6-(4-phenylphenyl)-1,3,5-triazine (PubChem CID 169302456) has the molecular formula C53H35N3 and a molecular weight of 718.91 g/mol. Its IUPAC name is 2-[3-(4-naphthalen-1-ylphenyl)phenyl]-4-[6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]-6-(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[3-(4-naphthalen-1-ylphenyl)phenyl]-4-[6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]-6-(4-phenylphenyl)-1,3,5-triazine
• PubChem CID: 169302456
• Molecular Formula: C53H35N3
• Molecular Weight: 718.91 g/mol
• Exact Mass: 718.31
• IUPAC Name: 2-[3-(4-naphthalen-1-ylphenyl)phenyl]-4-[6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]-6-(4-phenylphenyl)-1,3,5-triazine
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc3cc(-c4nc(-c5ccc(-c6ccccc6)cc5)nc(-c5cccc(-c6ccc(-c7cccc8ccccc78)cc6)c5)n4)ccc3c2)c([2H])c1[2H]
• InChI: InChI=1S/C53H35N3/c1-3-11-36(12-4-1)38-23-27-42(28-24-38)51-54-52(56-53(55-51)48-32-31-45-33-44(29-30-46(45)35-48)37-13-5-2-6-14-37)47-18-9-17-43(34-47)39-21-25-41(26-22-39)50-20-10-16-40-15-7-8-19-49(40)50/h1-35H/i2D,5D,6D,13D,14D
• InChIKey: SHKJDHBWWDWUDW-LTTLSEBRSA-N
• XLogP: 13.85
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.91
LogP ≤ 5	13.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 2-[3-(4-naphthalen-1-ylphenyl)phenyl]-4-[6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]-6-(4-phenylphenyl)-1,3,5-triazine (CID 169302456) is 2-[3-(4-naphthalen-1-ylphenyl)phenyl]-4-[6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]-6-(4-phenylphenyl)-1,3,5-triazine.

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

The canonical SMILES for 2-[3-(4-naphthalen-1-ylphenyl)phenyl]-4-[6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]-6-(4-phenylphenyl)-1,3,5-triazine is [2H]c1c([2H])c([2H])c(-c2ccc3cc(-c4nc(-c5ccc(-c6ccccc6)cc5)nc(-c5cccc(-c6ccc(-c7cccc8ccccc78)cc6)c5)n4)ccc3c2)c([2H])c1[2H].

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

The InChIKey is SHKJDHBWWDWUDW-LTTLSEBRSA-N. The full InChI is InChI=1S/C53H35N3/c1-3-11-36(12-4-1)38-23-27-42(28-24-38)51-54-52(56-53(55-51)48-32-31-45-33-44(29-30-46(45)35-48)37-13-5-2-6-14-37)47-18-9-17-43(34-47)39-21-25-41(26-22-39)50-20-10-16-40-15-7-8-19-49(40)50/h1-35H/i2D,5D,6D,13D,14D.

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

2-[3-(4-naphthalen-1-ylphenyl)phenyl]-4-[6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]-6-(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 718.91 g/mol, XLogP of 13.85, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-naphthalen-1-ylphenyl)phenyl]-4-[6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]-6-(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 169302456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).