2-(7,8-dihydronaphthalen-2-yl)-4-(3-phenanthren-3-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine

C45H29N3O — CID 170219053

About 2-(7,8-dihydronaphthalen-2-yl)-4-(3-phenanthren-3-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine

2-(7,8-dihydronaphthalen-2-yl)-4-(3-phenanthren-3-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine (PubChem CID 170219053) has the molecular formula C45H29N3O and a molecular weight of 627.75 g/mol. Its IUPAC name is 2-(7,8-dihydronaphthalen-2-yl)-4-(3-phenanthren-3-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(7,8-dihydronaphthalen-2-yl)-4-(3-phenanthren-3-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
• PubChem CID: 170219053
• Molecular Formula: C45H29N3O
• Molecular Weight: 627.75 g/mol
• Exact Mass: 627.23
• IUPAC Name: 2-(7,8-dihydronaphthalen-2-yl)-4-(3-phenanthren-3-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
• SMILES: C1=Cc2ccc(-c3nc(-c4ccccc4)nc(-c4cc(-c5ccc6ccc7ccccc7c6c5)cc5oc6ccccc6c45)n3)cc2CC1
• InChI: InChI=1S/C45H29N3O/c1-2-12-31(13-3-1)43-46-44(34-23-18-28-10-4-5-14-32(28)24-34)48-45(47-43)39-26-35(27-41-42(39)37-16-8-9-17-40(37)49-41)33-22-21-30-20-19-29-11-6-7-15-36(29)38(30)25-33/h1-4,6-13,15-27H,5,14H2
• InChIKey: JIZWTGNMOWCNRB-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-(7,8-dihydronaphthalen-2-yl)-4-(3-phenanthren-3-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-(7,8-dihydronaphthalen-2-yl)-4-(3-phenanthren-3-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine (CID 170219053) is 2-(7,8-dihydronaphthalen-2-yl)-4-(3-phenanthren-3-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine.

What is the SMILES notation for 2-(7,8-dihydronaphthalen-2-yl)-4-(3-phenanthren-3-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine?

The canonical SMILES for 2-(7,8-dihydronaphthalen-2-yl)-4-(3-phenanthren-3-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine is C1=Cc2ccc(-c3nc(-c4ccccc4)nc(-c4cc(-c5ccc6ccc7ccccc7c6c5)cc5oc6ccccc6c45)n3)cc2CC1.

What is the InChIKey of 2-(7,8-dihydronaphthalen-2-yl)-4-(3-phenanthren-3-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine?

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

What are the key properties of 2-(7,8-dihydronaphthalen-2-yl)-4-(3-phenanthren-3-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine?

2-(7,8-dihydronaphthalen-2-yl)-4-(3-phenanthren-3-yldibenzofuran-1-yl)-6-phenyl-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-(7,8-dihydronaphthalen-2-yl)-4-(3-phenanthren-3-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 170219053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).