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

C42H29N3O2 — CID 138576199

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

2-[4-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 138576199) has the molecular formula C42H29N3O2 and a molecular weight of 607.71 g/mol. Its IUPAC name is 2-[4-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[4-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 138576199
• Molecular Formula: C42H29N3O2
• Molecular Weight: 607.71 g/mol
• Exact Mass: 607.23
• IUPAC Name: 2-[4-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
• SMILES: CC1(C)c2ccccc2-c2c1ccc1c2Oc2cccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)c2O1
• InChI: InChI=1S/C42H29N3O2/c1-42(2)32-18-10-9-16-31(32)36-33(42)24-25-35-38(36)47-34-19-11-17-30(37(34)46-35)26-20-22-29(23-21-26)41-44-39(27-12-5-3-6-13-27)43-40(45-41)28-14-7-4-8-15-28/h3-25H,1-2H3
• InChIKey: MUQKPQQMJUCQHK-UHFFFAOYSA-N
• XLogP: 10.74
• TPSA: 57.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.71
LogP ≤ 5	10.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[4-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine (CID 138576199) is 2-[4-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine.

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

The canonical SMILES for 2-[4-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine is CC1(C)c2ccccc2-c2c1ccc1c2Oc2cccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)c2O1.

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

The InChIKey is MUQKPQQMJUCQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29N3O2/c1-42(2)32-18-10-9-16-31(32)36-33(42)24-25-35-38(36)47-34-19-11-17-30(37(34)46-35)26-20-22-29(23-21-26)41-44-39(27-12-5-3-6-13-27)43-40(45-41)28-14-7-4-8-15-28/h3-25H,1-2H3.

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

2-[4-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 607.71 g/mol, XLogP of 10.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 138576199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).