2-[3-(3,4,6,7,8,9-hexadeuteriodibenzofuran-1-yl)phenyl]-4-[2,3,4,5,7,8-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]-6-phenyl-1,3,5-triazine

C43H27N3O — CID 176775320

About 2-[3-(3,4,6,7,8,9-hexadeuteriodibenzofuran-1-yl)phenyl]-4-[2,3,4,5,7,8-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]-6-phenyl-1,3,5-triazine

2-[3-(3,4,6,7,8,9-hexadeuteriodibenzofuran-1-yl)phenyl]-4-[2,3,4,5,7,8-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]-6-phenyl-1,3,5-triazine (PubChem CID 176775320) has the molecular formula C43H27N3O and a molecular weight of 618.81 g/mol. Its IUPAC name is 2-[3-(3,4,6,7,8,9-hexadeuteriodibenzofuran-1-yl)phenyl]-4-[2,3,4,5,7,8-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[3-(3,4,6,7,8,9-hexadeuteriodibenzofuran-1-yl)phenyl]-4-[2,3,4,5,7,8-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]-6-phenyl-1,3,5-triazine
• PubChem CID: 176775320
• Molecular Formula: C43H27N3O
• Molecular Weight: 618.81 g/mol
• Exact Mass: 618.32
• IUPAC Name: 2-[3-(3,4,6,7,8,9-hexadeuteriodibenzofuran-1-yl)phenyl]-4-[2,3,4,5,7,8-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]-6-phenyl-1,3,5-triazine
• SMILES: [2H]c1cc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4c([2H])c([2H])c([2H])c5c([2H])c(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])c([2H])c([2H])c45)n3)c2)c2c(oc3c([2H])c([2H])c([2H])c([2H])c32)c1[2H]
• InChI: InChI=1S/C43H27N3O/c1-3-12-28(13-4-1)30-24-25-34-31(26-30)17-10-21-36(34)43-45-41(29-14-5-2-6-15-29)44-42(46-43)33-18-9-16-32(27-33)35-20-11-23-39-40(35)37-19-7-8-22-38(37)47-39/h1-27H/i1D,3D,4D,7D,8D,10D,11D,12D,13D,17D,19D,21D,22D,23D,24D,25D,26D
• InChIKey: IVCMYENJMBSQHN-HKCIFYNFSA-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	618.81
LogP ≤ 5	11.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4,6,7,8,9-hexadeuteriodibenzofuran-1-yl)phenyl]-4-[2,3,4,5,7,8-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-[3-(3,4,6,7,8,9-hexadeuteriodibenzofuran-1-yl)phenyl]-4-[2,3,4,5,7,8-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]-6-phenyl-1,3,5-triazine (CID 176775320) is 2-[3-(3,4,6,7,8,9-hexadeuteriodibenzofuran-1-yl)phenyl]-4-[2,3,4,5,7,8-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]-6-phenyl-1,3,5-triazine.

What is the SMILES notation for 2-[3-(3,4,6,7,8,9-hexadeuteriodibenzofuran-1-yl)phenyl]-4-[2,3,4,5,7,8-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]-6-phenyl-1,3,5-triazine?

The canonical SMILES for 2-[3-(3,4,6,7,8,9-hexadeuteriodibenzofuran-1-yl)phenyl]-4-[2,3,4,5,7,8-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]-6-phenyl-1,3,5-triazine is [2H]c1cc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4c([2H])c([2H])c([2H])c5c([2H])c(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])c([2H])c([2H])c45)n3)c2)c2c(oc3c([2H])c([2H])c([2H])c([2H])c32)c1[2H].

What is the InChIKey of 2-[3-(3,4,6,7,8,9-hexadeuteriodibenzofuran-1-yl)phenyl]-4-[2,3,4,5,7,8-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]-6-phenyl-1,3,5-triazine?

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

What are the key properties of 2-[3-(3,4,6,7,8,9-hexadeuteriodibenzofuran-1-yl)phenyl]-4-[2,3,4,5,7,8-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]-6-phenyl-1,3,5-triazine?

2-[3-(3,4,6,7,8,9-hexadeuteriodibenzofuran-1-yl)phenyl]-4-[2,3,4,5,7,8-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]-6-phenyl-1,3,5-triazine has a molecular weight of 618.81 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-[3-(3,4,6,7,8,9-hexadeuteriodibenzofuran-1-yl)phenyl]-4-[2,3,4,5,7,8-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 176775320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).