2-[6-(2,3,4,5,6-pentadeuteriophenyl)-8-phenyldibenzofuran-1-yl]-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine

C47H29N3O — CID 171050609

About 2-[6-(2,3,4,5,6-pentadeuteriophenyl)-8-phenyldibenzofuran-1-yl]-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine

2-[6-(2,3,4,5,6-pentadeuteriophenyl)-8-phenyldibenzofuran-1-yl]-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine (PubChem CID 171050609) has the molecular formula C47H29N3O and a molecular weight of 656.80 g/mol. Its IUPAC name is 2-[6-(2,3,4,5,6-pentadeuteriophenyl)-8-phenyldibenzofuran-1-yl]-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[6-(2,3,4,5,6-pentadeuteriophenyl)-8-phenyldibenzofuran-1-yl]-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine
• PubChem CID: 171050609
• Molecular Formula: C47H29N3O
• Molecular Weight: 656.80 g/mol
• Exact Mass: 656.26
• IUPAC Name: 2-[6-(2,3,4,5,6-pentadeuteriophenyl)-8-phenyldibenzofuran-1-yl]-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine
• SMILES: [2H]c1c([2H])c([2H])c(-c2cc(-c3ccccc3)cc3c2oc2cccc(-c4nc(-c5ccccc5)nc(-c5ccc6ccc7ccccc7c6c5)n4)c23)c([2H])c1[2H]
• InChI: InChI=1S/C47H29N3O/c1-4-13-30(14-5-1)36-28-40(31-15-6-2-7-16-31)44-41(29-36)43-38(21-12-22-42(43)51-44)47-49-45(34-18-8-3-9-19-34)48-46(50-47)35-26-25-33-24-23-32-17-10-11-20-37(32)39(33)27-35/h1-29H/i2D,6D,7D,15D,16D
• InChIKey: PEGSUPOMQJZPFI-RGKSOHIZSA-N
• XLogP: 12.41
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.80
LogP ≤ 5	12.41
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-[6-(2,3,4,5,6-pentadeuteriophenyl)-8-phenyldibenzofuran-1-yl]-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-[6-(2,3,4,5,6-pentadeuteriophenyl)-8-phenyldibenzofuran-1-yl]-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine (CID 171050609) is 2-[6-(2,3,4,5,6-pentadeuteriophenyl)-8-phenyldibenzofuran-1-yl]-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine.

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

The canonical SMILES for 2-[6-(2,3,4,5,6-pentadeuteriophenyl)-8-phenyldibenzofuran-1-yl]-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine is [2H]c1c([2H])c([2H])c(-c2cc(-c3ccccc3)cc3c2oc2cccc(-c4nc(-c5ccccc5)nc(-c5ccc6ccc7ccccc7c6c5)n4)c23)c([2H])c1[2H].

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

The InChIKey is PEGSUPOMQJZPFI-RGKSOHIZSA-N. The full InChI is InChI=1S/C47H29N3O/c1-4-13-30(14-5-1)36-28-40(31-15-6-2-7-16-31)44-41(29-36)43-38(21-12-22-42(43)51-44)47-49-45(34-18-8-3-9-19-34)48-46(50-47)35-26-25-33-24-23-32-17-10-11-20-37(32)39(33)27-35/h1-29H/i2D,6D,7D,15D,16D.

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

2-[6-(2,3,4,5,6-pentadeuteriophenyl)-8-phenyldibenzofuran-1-yl]-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine has a molecular weight of 656.80 g/mol, XLogP of 12.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(2,3,4,5,6-pentadeuteriophenyl)-8-phenyldibenzofuran-1-yl]-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 171050609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).