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

C50H35N3O2 — CID 138575327

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

2-cyclohexa-2,4-dien-1-yl-4-[4-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-6-phenanthren-2-yl-1,3,5-triazine (PubChem CID 138575327) has the molecular formula C50H35N3O2 and a molecular weight of 709.85 g/mol. Its IUPAC name is 2-cyclohexa-2,4-dien-1-yl-4-[4-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-6-phenanthren-2-yl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-cyclohexa-2,4-dien-1-yl-4-[4-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-6-phenanthren-2-yl-1,3,5-triazine
• PubChem CID: 138575327
• Molecular Formula: C50H35N3O2
• Molecular Weight: 709.85 g/mol
• Exact Mass: 709.27
• IUPAC Name: 2-cyclohexa-2,4-dien-1-yl-4-[4-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-6-phenanthren-2-yl-1,3,5-triazine
• SMILES: CC1(C)c2ccccc2-c2c1ccc1c2Oc2cccc(-c3ccc(-c4nc(-c5ccc6c(ccc7ccccc76)c5)nc(C5C=CC=CC5)n4)cc3)c2O1
• InChI: InChI=1S/C50H35N3O2/c1-50(2)40-17-9-8-15-39(40)44-41(50)27-28-43-46(44)55-42-18-10-16-38(45(42)54-43)31-19-22-33(23-20-31)48-51-47(32-12-4-3-5-13-32)52-49(53-48)35-25-26-37-34(29-35)24-21-30-11-6-7-14-36(30)37/h3-12,14-29,32H,13H2,1-2H3
• InChIKey: CRBGRNZEQRWJFI-UHFFFAOYSA-N
• XLogP: 12.98
• TPSA: 57.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.85
LogP ≤ 5	12.98
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-cyclohexa-2,4-dien-1-yl-4-[4-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-6-phenanthren-2-yl-1,3,5-triazine?

The IUPAC name of 2-cyclohexa-2,4-dien-1-yl-4-[4-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-6-phenanthren-2-yl-1,3,5-triazine (CID 138575327) is 2-cyclohexa-2,4-dien-1-yl-4-[4-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-6-phenanthren-2-yl-1,3,5-triazine.

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

The canonical SMILES for 2-cyclohexa-2,4-dien-1-yl-4-[4-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-6-phenanthren-2-yl-1,3,5-triazine is CC1(C)c2ccccc2-c2c1ccc1c2Oc2cccc(-c3ccc(-c4nc(-c5ccc6c(ccc7ccccc76)c5)nc(C5C=CC=CC5)n4)cc3)c2O1.

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

The InChIKey is CRBGRNZEQRWJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H35N3O2/c1-50(2)40-17-9-8-15-39(40)44-41(50)27-28-43-46(44)55-42-18-10-16-38(45(42)54-43)31-19-22-33(23-20-31)48-51-47(32-12-4-3-5-13-32)52-49(53-48)35-25-26-37-34(29-35)24-21-30-11-6-7-14-36(30)37/h3-12,14-29,32H,13H2,1-2H3.

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

2-cyclohexa-2,4-dien-1-yl-4-[4-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-6-phenanthren-2-yl-1,3,5-triazine has a molecular weight of 709.85 g/mol, XLogP of 12.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexa-2,4-dien-1-yl-4-[4-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-6-phenanthren-2-yl-1,3,5-triazine is sourced from PubChem (CID 138575327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).