2-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-4-[2,3,4,6,7,8-hexadeuterio-5-(2,3,4,5,6,7,8,9,10-nonadeuteriophenanthren-1-yl)naphthalen-1-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine

C45H27N3O — CID 168731769

About 2-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-4-[2,3,4,6,7,8-hexadeuterio-5-(2,3,4,5,6,7,8,9,10-nonadeuteriophenanthren-1-yl)naphthalen-1-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine

2-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-4-[2,3,4,6,7,8-hexadeuterio-5-(2,3,4,5,6,7,8,9,10-nonadeuteriophenanthren-1-yl)naphthalen-1-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine (PubChem CID 168731769) has the molecular formula C45H27N3O and a molecular weight of 652.90 g/mol. Its IUPAC name is 2-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-4-[2,3,4,6,7,8-hexadeuterio-5-(2,3,4,5,6,7,8,9,10-nonadeuteriophenanthren-1-yl)naphthalen-1-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-4-[2,3,4,6,7,8-hexadeuterio-5-(2,3,4,5,6,7,8,9,10-nonadeuteriophenanthren-1-yl)naphthalen-1-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
• PubChem CID: 168731769
• Molecular Formula: C45H27N3O
• Molecular Weight: 652.90 g/mol
• Exact Mass: 652.38
• IUPAC Name: 2-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-4-[2,3,4,6,7,8-hexadeuterio-5-(2,3,4,5,6,7,8,9,10-nonadeuteriophenanthren-1-yl)naphthalen-1-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
• SMILES: [2H]c1c([2H])c([2H])c(-c2nc(-c3c([2H])c([2H])c([2H])c4c(-c5c([2H])c([2H])c([2H])c6c5c([2H])c([2H])c5c([2H])c([2H])c([2H])c([2H])c56)c([2H])c([2H])c([2H])c34)nc(-c3c([2H])c([2H])c([2H])c4oc5c([2H])c([2H])c([2H])c([2H])c5c34)n2)c([2H])c1[2H]
• InChI: InChI=1S/C45H27N3O/c1-2-13-29(14-3-1)43-46-44(48-45(47-43)39-23-11-25-41-42(39)38-16-6-7-24-40(38)49-41)37-22-10-20-33-32(18-9-21-35(33)37)34-19-8-17-31-30-15-5-4-12-28(30)26-27-36(31)34/h1-27H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D
• InChIKey: UTOZFQOTZHKHKD-IDUFECFKSA-N
• XLogP: 11.90
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.90
LogP ≤ 5	11.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-4-[2,3,4,6,7,8-hexadeuterio-5-(2,3,4,5,6,7,8,9,10-nonadeuteriophenanthren-1-yl)naphthalen-1-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine?

The IUPAC name of 2-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-4-[2,3,4,6,7,8-hexadeuterio-5-(2,3,4,5,6,7,8,9,10-nonadeuteriophenanthren-1-yl)naphthalen-1-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine (CID 168731769) is 2-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-4-[2,3,4,6,7,8-hexadeuterio-5-(2,3,4,5,6,7,8,9,10-nonadeuteriophenanthren-1-yl)naphthalen-1-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine.

What is the SMILES notation for 2-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-4-[2,3,4,6,7,8-hexadeuterio-5-(2,3,4,5,6,7,8,9,10-nonadeuteriophenanthren-1-yl)naphthalen-1-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine?

The canonical SMILES for 2-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-4-[2,3,4,6,7,8-hexadeuterio-5-(2,3,4,5,6,7,8,9,10-nonadeuteriophenanthren-1-yl)naphthalen-1-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine is [2H]c1c([2H])c([2H])c(-c2nc(-c3c([2H])c([2H])c([2H])c4c(-c5c([2H])c([2H])c([2H])c6c5c([2H])c([2H])c5c([2H])c([2H])c([2H])c([2H])c56)c([2H])c([2H])c([2H])c34)nc(-c3c([2H])c([2H])c([2H])c4oc5c([2H])c([2H])c([2H])c([2H])c5c34)n2)c([2H])c1[2H].

What is the InChIKey of 2-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-4-[2,3,4,6,7,8-hexadeuterio-5-(2,3,4,5,6,7,8,9,10-nonadeuteriophenanthren-1-yl)naphthalen-1-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine?

The InChIKey is UTOZFQOTZHKHKD-IDUFECFKSA-N. The full InChI is InChI=1S/C45H27N3O/c1-2-13-29(14-3-1)43-46-44(48-45(47-43)39-23-11-25-41-42(39)38-16-6-7-24-40(38)49-41)37-22-10-20-33-32(18-9-21-35(33)37)34-19-8-17-31-30-15-5-4-12-28(30)26-27-36(31)34/h1-27H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D.

What are the key properties of 2-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-4-[2,3,4,6,7,8-hexadeuterio-5-(2,3,4,5,6,7,8,9,10-nonadeuteriophenanthren-1-yl)naphthalen-1-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine?

2-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-4-[2,3,4,6,7,8-hexadeuterio-5-(2,3,4,5,6,7,8,9,10-nonadeuteriophenanthren-1-yl)naphthalen-1-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine has a molecular weight of 652.90 g/mol, XLogP of 11.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-4-[2,3,4,6,7,8-hexadeuterio-5-(2,3,4,5,6,7,8,9,10-nonadeuteriophenanthren-1-yl)naphthalen-1-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine is sourced from PubChem (CID 168731769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).