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

C43H27N3O — CID 170926860

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

2-naphthalen-2-yl-4-[4-[4-(2,4,6,7,8-pentadeuteriodibenzofuran-1-yl)phenyl]phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine (PubChem CID 170926860) has the molecular formula C43H27N3O and a molecular weight of 611.77 g/mol. Its IUPAC name is 2-naphthalen-2-yl-4-[4-[4-(2,4,6,7,8-pentadeuteriodibenzofuran-1-yl)phenyl]phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-naphthalen-2-yl-4-[4-[4-(2,4,6,7,8-pentadeuteriodibenzofuran-1-yl)phenyl]phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
• PubChem CID: 170926860
• Molecular Formula: C43H27N3O
• Molecular Weight: 611.77 g/mol
• Exact Mass: 611.28
• IUPAC Name: 2-naphthalen-2-yl-4-[4-[4-(2,4,6,7,8-pentadeuteriodibenzofuran-1-yl)phenyl]phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
• SMILES: [2H]c1cc2c(oc3c([2H])cc([2H])c(-c4ccc(-c5ccc(-c6nc(-c7ccc8ccccc8c7)nc(-c7c([2H])c([2H])c([2H])c([2H])c7[2H])n6)cc5)cc4)c32)c([2H])c1[2H]
• InChI: InChI=1S/C43H27N3O/c1-2-10-32(11-3-1)41-44-42(46-43(45-41)35-26-21-28-9-4-5-12-34(28)27-35)33-24-19-30(20-25-33)29-17-22-31(23-18-29)36-14-8-16-39-40(36)37-13-6-7-15-38(37)47-39/h1-27H/i1D,2D,3D,6D,7D,10D,11D,14D,15D,16D
• InChIKey: IHSJYYIQGBRYIH-BZAQDOMWSA-N
• XLogP: 11.26
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.77
LogP ≤ 5	11.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-naphthalen-2-yl-4-[4-[4-(2,4,6,7,8-pentadeuteriodibenzofuran-1-yl)phenyl]phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine (CID 170926860) is 2-naphthalen-2-yl-4-[4-[4-(2,4,6,7,8-pentadeuteriodibenzofuran-1-yl)phenyl]phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine.

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

The canonical SMILES for 2-naphthalen-2-yl-4-[4-[4-(2,4,6,7,8-pentadeuteriodibenzofuran-1-yl)phenyl]phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine is [2H]c1cc2c(oc3c([2H])cc([2H])c(-c4ccc(-c5ccc(-c6nc(-c7ccc8ccccc8c7)nc(-c7c([2H])c([2H])c([2H])c([2H])c7[2H])n6)cc5)cc4)c32)c([2H])c1[2H].

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

The InChIKey is IHSJYYIQGBRYIH-BZAQDOMWSA-N. The full InChI is InChI=1S/C43H27N3O/c1-2-10-32(11-3-1)41-44-42(46-43(45-41)35-26-21-28-9-4-5-12-34(28)27-35)33-24-19-30(20-25-33)29-17-22-31(23-18-29)36-14-8-16-39-40(36)37-13-6-7-15-38(37)47-39/h1-27H/i1D,2D,3D,6D,7D,10D,11D,14D,15D,16D.

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

2-naphthalen-2-yl-4-[4-[4-(2,4,6,7,8-pentadeuteriodibenzofuran-1-yl)phenyl]phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine has a molecular weight of 611.77 g/mol, XLogP of 11.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-naphthalen-2-yl-4-[4-[4-(2,4,6,7,8-pentadeuteriodibenzofuran-1-yl)phenyl]phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine is sourced from PubChem (CID 170926860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).