2-[3-(2,3,5,6,7,8-hexadeuterio-4-phenylnaphthalen-1-yl)phenyl]-4-naphthalen-2-yl-6-(5-phenylnaphthalen-1-yl)-1,3,5-triazine

C51H33N3 — CID 177278888

About 2-[3-(2,3,5,6,7,8-hexadeuterio-4-phenylnaphthalen-1-yl)phenyl]-4-naphthalen-2-yl-6-(5-phenylnaphthalen-1-yl)-1,3,5-triazine

2-[3-(2,3,5,6,7,8-hexadeuterio-4-phenylnaphthalen-1-yl)phenyl]-4-naphthalen-2-yl-6-(5-phenylnaphthalen-1-yl)-1,3,5-triazine (PubChem CID 177278888) has the molecular formula C51H33N3 and a molecular weight of 693.88 g/mol. Its IUPAC name is 2-[3-(2,3,5,6,7,8-hexadeuterio-4-phenylnaphthalen-1-yl)phenyl]-4-naphthalen-2-yl-6-(5-phenylnaphthalen-1-yl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[3-(2,3,5,6,7,8-hexadeuterio-4-phenylnaphthalen-1-yl)phenyl]-4-naphthalen-2-yl-6-(5-phenylnaphthalen-1-yl)-1,3,5-triazine
• PubChem CID: 177278888
• Molecular Formula: C51H33N3
• Molecular Weight: 693.88 g/mol
• Exact Mass: 693.31
• IUPAC Name: 2-[3-(2,3,5,6,7,8-hexadeuterio-4-phenylnaphthalen-1-yl)phenyl]-4-naphthalen-2-yl-6-(5-phenylnaphthalen-1-yl)-1,3,5-triazine
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3cccc(-c4nc(-c5ccc6ccccc6c5)nc(-c5cccc6c(-c7ccccc7)cccc56)n4)c3)c([2H])c([2H])c(-c3ccccc3)c2c1[2H]
• InChI: InChI=1S/C51H33N3/c1-3-15-35(16-4-1)41-24-12-26-47-46(41)25-13-27-48(47)51-53-49(52-50(54-51)40-29-28-34-14-7-8-19-37(34)32-40)39-21-11-20-38(33-39)43-31-30-42(36-17-5-2-6-18-36)44-22-9-10-23-45(43)44/h1-33H/i9D,10D,22D,23D,30D,31D
• InChIKey: LUVSUAANVKBCLK-SMQUZTQDSA-N
• XLogP: 13.33
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.88
LogP ≤ 5	13.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 2-[3-(2,3,5,6,7,8-hexadeuterio-4-phenylnaphthalen-1-yl)phenyl]-4-naphthalen-2-yl-6-(5-phenylnaphthalen-1-yl)-1,3,5-triazine (CID 177278888) is 2-[3-(2,3,5,6,7,8-hexadeuterio-4-phenylnaphthalen-1-yl)phenyl]-4-naphthalen-2-yl-6-(5-phenylnaphthalen-1-yl)-1,3,5-triazine.

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

The canonical SMILES for 2-[3-(2,3,5,6,7,8-hexadeuterio-4-phenylnaphthalen-1-yl)phenyl]-4-naphthalen-2-yl-6-(5-phenylnaphthalen-1-yl)-1,3,5-triazine is [2H]c1c([2H])c([2H])c2c(-c3cccc(-c4nc(-c5ccc6ccccc6c5)nc(-c5cccc6c(-c7ccccc7)cccc56)n4)c3)c([2H])c([2H])c(-c3ccccc3)c2c1[2H].

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

The InChIKey is LUVSUAANVKBCLK-SMQUZTQDSA-N. The full InChI is InChI=1S/C51H33N3/c1-3-15-35(16-4-1)41-24-12-26-47-46(41)25-13-27-48(47)51-53-49(52-50(54-51)40-29-28-34-14-7-8-19-37(34)32-40)39-21-11-20-38(33-39)43-31-30-42(36-17-5-2-6-18-36)44-22-9-10-23-45(43)44/h1-33H/i9D,10D,22D,23D,30D,31D.

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

2-[3-(2,3,5,6,7,8-hexadeuterio-4-phenylnaphthalen-1-yl)phenyl]-4-naphthalen-2-yl-6-(5-phenylnaphthalen-1-yl)-1,3,5-triazine has a molecular weight of 693.88 g/mol, XLogP of 13.33, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2,3,5,6,7,8-hexadeuterio-4-phenylnaphthalen-1-yl)phenyl]-4-naphthalen-2-yl-6-(5-phenylnaphthalen-1-yl)-1,3,5-triazine is sourced from PubChem (CID 177278888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).