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

C41H27N3 — CID 165102313

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

2-[3-[6-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)naphthalen-2-yl]phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazine (PubChem CID 165102313) has the molecular formula C41H27N3 and a molecular weight of 573.76 g/mol. Its IUPAC name is 2-[3-[6-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)naphthalen-2-yl]phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[3-[6-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)naphthalen-2-yl]phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazine
• PubChem CID: 165102313
• Molecular Formula: C41H27N3
• Molecular Weight: 573.76 g/mol
• Exact Mass: 573.30
• IUPAC Name: 2-[3-[6-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)naphthalen-2-yl]phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazine
• SMILES: [2H]c1c([2H])c([2H])c(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc5cc(-c6c([2H])c([2H])c7c([2H])c([2H])c([2H])c([2H])c7c6[2H])ccc5c4)c3)n2)c([2H])c1[2H]
• InChI: InChI=1S/C41H27N3/c1-3-11-29(12-4-1)39-42-40(30-13-5-2-6-14-30)44-41(43-39)38-17-9-16-32(27-38)33-20-21-37-26-36(23-22-35(37)25-33)34-19-18-28-10-7-8-15-31(28)24-34/h1-27H/i1D,3D,4D,7D,8D,10D,11D,12D,15D,18D,19D,24D
• InChIKey: KFQYRIOBRDNDCA-QBYTVGGHSA-N
• XLogP: 10.51
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.76
LogP ≤ 5	10.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 2-[3-[6-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)naphthalen-2-yl]phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazine (CID 165102313) is 2-[3-[6-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)naphthalen-2-yl]phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazine.

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

The canonical SMILES for 2-[3-[6-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)naphthalen-2-yl]phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazine is [2H]c1c([2H])c([2H])c(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc5cc(-c6c([2H])c([2H])c7c([2H])c([2H])c([2H])c([2H])c7c6[2H])ccc5c4)c3)n2)c([2H])c1[2H].

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

The InChIKey is KFQYRIOBRDNDCA-QBYTVGGHSA-N. The full InChI is InChI=1S/C41H27N3/c1-3-11-29(12-4-1)39-42-40(30-13-5-2-6-14-30)44-41(43-39)38-17-9-16-32(27-38)33-20-21-37-26-36(23-22-35(37)25-33)34-19-18-28-10-7-8-15-31(28)24-34/h1-27H/i1D,3D,4D,7D,8D,10D,11D,12D,15D,18D,19D,24D.

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

2-[3-[6-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)naphthalen-2-yl]phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazine has a molecular weight of 573.76 g/mol, XLogP of 10.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[6-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)naphthalen-2-yl]phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 165102313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).