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

C43H27N3O — CID 176767414

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

2-[4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)phenyl]-4-(1,3,4,5,7,8-hexadeuterio-6-phenylnaphthalen-2-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine (PubChem CID 176767414) has the molecular formula C43H27N3O and a molecular weight of 619.82 g/mol. Its IUPAC name is 2-[4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)phenyl]-4-(1,3,4,5,7,8-hexadeuterio-6-phenylnaphthalen-2-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)phenyl]-4-(1,3,4,5,7,8-hexadeuterio-6-phenylnaphthalen-2-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
• PubChem CID: 176767414
• Molecular Formula: C43H27N3O
• Molecular Weight: 619.82 g/mol
• Exact Mass: 619.33
• IUPAC Name: 2-[4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)phenyl]-4-(1,3,4,5,7,8-hexadeuterio-6-phenylnaphthalen-2-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
• SMILES: [2H]c1c([2H])c([2H])c(-c2nc(-c3ccc(-c4c([2H])c([2H])c([2H])c5oc6c([2H])c([2H])c([2H])c([2H])c6c45)cc3)nc(-c3c([2H])c([2H])c4c([2H])c(-c5ccccc5)c([2H])c([2H])c4c3[2H])n2)c([2H])c1[2H]
• InChI: InChI=1S/C43H27N3O/c1-3-10-28(11-4-1)32-22-23-34-27-35(25-24-33(34)26-32)43-45-41(30-12-5-2-6-13-30)44-42(46-43)31-20-18-29(19-21-31)36-15-9-17-39-40(36)37-14-7-8-16-38(37)47-39/h1-27H/i2D,5D,6D,7D,8D,9D,12D,13D,14D,15D,16D,17D,22D,23D,24D,25D,26D,27D
• InChIKey: YBBFLVJITFFAEA-ZXGHDBJRSA-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	619.82
LogP ≤ 5	11.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)phenyl]-4-(1,3,4,5,7,8-hexadeuterio-6-phenylnaphthalen-2-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine (CID 176767414) is 2-[4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)phenyl]-4-(1,3,4,5,7,8-hexadeuterio-6-phenylnaphthalen-2-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine.

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

The canonical SMILES for 2-[4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)phenyl]-4-(1,3,4,5,7,8-hexadeuterio-6-phenylnaphthalen-2-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine is [2H]c1c([2H])c([2H])c(-c2nc(-c3ccc(-c4c([2H])c([2H])c([2H])c5oc6c([2H])c([2H])c([2H])c([2H])c6c45)cc3)nc(-c3c([2H])c([2H])c4c([2H])c(-c5ccccc5)c([2H])c([2H])c4c3[2H])n2)c([2H])c1[2H].

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

The InChIKey is YBBFLVJITFFAEA-ZXGHDBJRSA-N. The full InChI is InChI=1S/C43H27N3O/c1-3-10-28(11-4-1)32-22-23-34-27-35(25-24-33(34)26-32)43-45-41(30-12-5-2-6-13-30)44-42(46-43)31-20-18-29(19-21-31)36-15-9-17-39-40(36)37-14-7-8-16-38(37)47-39/h1-27H/i2D,5D,6D,7D,8D,9D,12D,13D,14D,15D,16D,17D,22D,23D,24D,25D,26D,27D.

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

2-[4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)phenyl]-4-(1,3,4,5,7,8-hexadeuterio-6-phenylnaphthalen-2-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine has a molecular weight of 619.82 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-[4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)phenyl]-4-(1,3,4,5,7,8-hexadeuterio-6-phenylnaphthalen-2-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine is sourced from PubChem (CID 176767414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).