2-[2-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-4-phenyl-6-triphenylen-2-yl-1,3,5-triazine

C54H35N3O2 — CID 138575338

About 2-[2-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-4-phenyl-6-triphenylen-2-yl-1,3,5-triazine

2-[2-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-4-phenyl-6-triphenylen-2-yl-1,3,5-triazine (PubChem CID 138575338) has the molecular formula C54H35N3O2 and a molecular weight of 757.89 g/mol. Its IUPAC name is 2-[2-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-4-phenyl-6-triphenylen-2-yl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[2-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-4-phenyl-6-triphenylen-2-yl-1,3,5-triazine
• PubChem CID: 138575338
• Molecular Formula: C54H35N3O2
• Molecular Weight: 757.89 g/mol
• Exact Mass: 757.27
• IUPAC Name: 2-[2-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-4-phenyl-6-triphenylen-2-yl-1,3,5-triazine
• SMILES: CC1(C)c2ccccc2-c2c1ccc1c2Oc2cccc(-c3ccccc3-c3nc(-c4ccccc4)nc(-c4ccc5c6ccccc6c6ccccc6c5c4)n3)c2O1
• InChI: InChI=1S/C54H35N3O2/c1-54(2)44-25-13-12-23-42(44)48-45(54)29-30-47-50(48)59-46-26-14-24-40(49(46)58-47)38-21-10-11-22-41(38)53-56-51(32-15-4-3-5-16-32)55-52(57-53)33-27-28-39-36-19-7-6-17-34(36)35-18-8-9-20-37(35)43(39)31-33/h3-31H,1-2H3
• InChIKey: FTIFYWNWDZLTBS-UHFFFAOYSA-N
• XLogP: 14.20
• TPSA: 57.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.89
LogP ≤ 5	14.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-4-phenyl-6-triphenylen-2-yl-1,3,5-triazine?

The IUPAC name of 2-[2-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-4-phenyl-6-triphenylen-2-yl-1,3,5-triazine (CID 138575338) is 2-[2-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-4-phenyl-6-triphenylen-2-yl-1,3,5-triazine.

What is the SMILES notation for 2-[2-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-4-phenyl-6-triphenylen-2-yl-1,3,5-triazine?

The canonical SMILES for 2-[2-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-4-phenyl-6-triphenylen-2-yl-1,3,5-triazine is CC1(C)c2ccccc2-c2c1ccc1c2Oc2cccc(-c3ccccc3-c3nc(-c4ccccc4)nc(-c4ccc5c6ccccc6c6ccccc6c5c4)n3)c2O1.

What is the InChIKey of 2-[2-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-4-phenyl-6-triphenylen-2-yl-1,3,5-triazine?

The InChIKey is FTIFYWNWDZLTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H35N3O2/c1-54(2)44-25-13-12-23-42(44)48-45(54)29-30-47-50(48)59-46-26-14-24-40(49(46)58-47)38-21-10-11-22-41(38)53-56-51(32-15-4-3-5-16-32)55-52(57-53)33-27-28-39-36-19-7-6-17-34(36)35-18-8-9-20-37(35)43(39)31-33/h3-31H,1-2H3.

What are the key properties of 2-[2-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-4-phenyl-6-triphenylen-2-yl-1,3,5-triazine?

2-[2-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-4-phenyl-6-triphenylen-2-yl-1,3,5-triazine has a molecular weight of 757.89 g/mol, XLogP of 14.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-4-phenyl-6-triphenylen-2-yl-1,3,5-triazine is sourced from PubChem (CID 138575338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).