2,4-di(chrysen-3-yl)-6-dibenzofuran-2-yl-1,3,5-triazine

C51H29N3O — CID 158404878

About 2,4-di(chrysen-3-yl)-6-dibenzofuran-2-yl-1,3,5-triazine

2,4-di(chrysen-3-yl)-6-dibenzofuran-2-yl-1,3,5-triazine (PubChem CID 158404878) has the molecular formula C51H29N3O and a molecular weight of 699.81 g/mol. Its IUPAC name is 2,4-di(chrysen-3-yl)-6-dibenzofuran-2-yl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2,4-di(chrysen-3-yl)-6-dibenzofuran-2-yl-1,3,5-triazine
• PubChem CID: 158404878
• Molecular Formula: C51H29N3O
• Molecular Weight: 699.81 g/mol
• Exact Mass: 699.23
• IUPAC Name: 2,4-di(chrysen-3-yl)-6-dibenzofuran-2-yl-1,3,5-triazine
• SMILES: c1ccc2c(c1)ccc1c3cc(-c4nc(-c5ccc6ccc7c8ccccc8ccc7c6c5)nc(-c5ccc6oc7ccccc7c6c5)n4)ccc3ccc21
• InChI: InChI=1S/C51H29N3O/c1-3-9-37-30(7-1)17-24-41-39(37)22-19-32-13-15-34(27-44(32)41)49-52-50(54-51(53-49)36-21-26-48-46(29-36)43-11-5-6-12-47(43)55-48)35-16-14-33-20-23-40-38-10-4-2-8-31(38)18-25-42(40)45(33)28-35/h1-29H
• InChIKey: HDQDAHFQOVGSCW-UHFFFAOYSA-N
• XLogP: 13.69
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.81
LogP ≤ 5	13.69
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-di(chrysen-3-yl)-6-dibenzofuran-2-yl-1,3,5-triazine?

The IUPAC name of 2,4-di(chrysen-3-yl)-6-dibenzofuran-2-yl-1,3,5-triazine (CID 158404878) is 2,4-di(chrysen-3-yl)-6-dibenzofuran-2-yl-1,3,5-triazine.

What is the SMILES notation for 2,4-di(chrysen-3-yl)-6-dibenzofuran-2-yl-1,3,5-triazine?

The canonical SMILES for 2,4-di(chrysen-3-yl)-6-dibenzofuran-2-yl-1,3,5-triazine is c1ccc2c(c1)ccc1c3cc(-c4nc(-c5ccc6ccc7c8ccccc8ccc7c6c5)nc(-c5ccc6oc7ccccc7c6c5)n4)ccc3ccc21.

What is the InChIKey of 2,4-di(chrysen-3-yl)-6-dibenzofuran-2-yl-1,3,5-triazine?

The InChIKey is HDQDAHFQOVGSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H29N3O/c1-3-9-37-30(7-1)17-24-41-39(37)22-19-32-13-15-34(27-44(32)41)49-52-50(54-51(53-49)36-21-26-48-46(29-36)43-11-5-6-12-47(43)55-48)35-16-14-33-20-23-40-38-10-4-2-8-31(38)18-25-42(40)45(33)28-35/h1-29H.

What are the key properties of 2,4-di(chrysen-3-yl)-6-dibenzofuran-2-yl-1,3,5-triazine?

2,4-di(chrysen-3-yl)-6-dibenzofuran-2-yl-1,3,5-triazine has a molecular weight of 699.81 g/mol, XLogP of 13.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-di(chrysen-3-yl)-6-dibenzofuran-2-yl-1,3,5-triazine is sourced from PubChem (CID 158404878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).