2-[4-(5,6-dihydrotriphenylen-2-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine

C45H29N3O — CID 167007325

About 2-[4-(5,6-dihydrotriphenylen-2-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine

2-[4-(5,6-dihydrotriphenylen-2-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 167007325) has the molecular formula C45H29N3O and a molecular weight of 627.75 g/mol. Its IUPAC name is 2-[4-(5,6-dihydrotriphenylen-2-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[4-(5,6-dihydrotriphenylen-2-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 167007325
• Molecular Formula: C45H29N3O
• Molecular Weight: 627.75 g/mol
• Exact Mass: 627.23
• IUPAC Name: 2-[4-(5,6-dihydrotriphenylen-2-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine
• SMILES: C1=Cc2c(c3ccc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c5c4oc4ccccc45)cc3c3ccccc23)CC1
• InChI: InChI=1S/C45H29N3O/c1-3-13-28(14-4-1)43-46-44(29-15-5-2-6-16-29)48-45(47-43)38-26-25-31(42-41(38)37-21-11-12-22-40(37)49-42)30-23-24-36-34-19-8-7-17-32(34)33-18-9-10-20-35(33)39(36)27-30/h1-7,9-18,20-27H,8,19H2
• InChIKey: KYQRUYYHYKQTDD-UHFFFAOYSA-N
• XLogP: 11.70
• 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	627.75
LogP ≤ 5	11.70
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-[4-(5,6-dihydrotriphenylen-2-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-[4-(5,6-dihydrotriphenylen-2-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine (CID 167007325) is 2-[4-(5,6-dihydrotriphenylen-2-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine.

What is the SMILES notation for 2-[4-(5,6-dihydrotriphenylen-2-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine?

The canonical SMILES for 2-[4-(5,6-dihydrotriphenylen-2-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine is C1=Cc2c(c3ccc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c5c4oc4ccccc45)cc3c3ccccc23)CC1.

What is the InChIKey of 2-[4-(5,6-dihydrotriphenylen-2-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine?

The InChIKey is KYQRUYYHYKQTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29N3O/c1-3-13-28(14-4-1)43-46-44(29-15-5-2-6-16-29)48-45(47-43)38-26-25-31(42-41(38)37-21-11-12-22-40(37)49-42)30-23-24-36-34-19-8-7-17-32(34)33-18-9-10-20-35(33)39(36)27-30/h1-7,9-18,20-27H,8,19H2.

What are the key properties of 2-[4-(5,6-dihydrotriphenylen-2-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine?

2-[4-(5,6-dihydrotriphenylen-2-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 627.75 g/mol, XLogP of 11.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(5,6-dihydrotriphenylen-2-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 167007325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).