2-[2-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-4'-yl)phenyl]-4-phenyl-6-triphenylen-2-yl-1,3,5-triazine

C61H41N3O — CID 146495867

About 2-[2-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-4'-yl)phenyl]-4-phenyl-6-triphenylen-2-yl-1,3,5-triazine

2-[2-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-4'-yl)phenyl]-4-phenyl-6-triphenylen-2-yl-1,3,5-triazine (PubChem CID 146495867) has the molecular formula C61H41N3O and a molecular weight of 832.02 g/mol. Its IUPAC name is 2-[2-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-4'-yl)phenyl]-4-phenyl-6-triphenylen-2-yl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[2-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-4'-yl)phenyl]-4-phenyl-6-triphenylen-2-yl-1,3,5-triazine
• PubChem CID: 146495867
• Molecular Formula: C61H41N3O
• Molecular Weight: 832.02 g/mol
• Exact Mass: 831.32
• IUPAC Name: 2-[2-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-4'-yl)phenyl]-4-phenyl-6-triphenylen-2-yl-1,3,5-triazine
• SMILES: CC1(C)c2ccccc2C2(c3ccccc3Oc3c(-c4ccccc4-c4nc(-c5ccccc5)nc(-c5ccc6c7ccccc7c7ccccc7c6c5)n4)cccc32)c2ccccc21
• InChI: InChI=1S/C61H41N3O/c1-60(2)49-28-12-14-30-51(49)61(52-31-15-13-29-50(52)60)53-32-16-17-34-55(53)65-56-46(27-18-33-54(56)61)44-25-10-11-26-47(44)59-63-57(38-19-4-3-5-20-38)62-58(64-59)39-35-36-45-42-23-7-6-21-40(42)41-22-8-9-24-43(41)48(45)37-39/h3-37H,1-2H3
• InChIKey: TXRGMYAQRXVHEF-UHFFFAOYSA-N
• XLogP: 15.13
• TPSA: 47.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.02
LogP ≤ 5	15.13
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-[2-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-4'-yl)phenyl]-4-phenyl-6-triphenylen-2-yl-1,3,5-triazine?

The IUPAC name of 2-[2-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-4'-yl)phenyl]-4-phenyl-6-triphenylen-2-yl-1,3,5-triazine (CID 146495867) is 2-[2-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-4'-yl)phenyl]-4-phenyl-6-triphenylen-2-yl-1,3,5-triazine.

What is the SMILES notation for 2-[2-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-4'-yl)phenyl]-4-phenyl-6-triphenylen-2-yl-1,3,5-triazine?

The canonical SMILES for 2-[2-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-4'-yl)phenyl]-4-phenyl-6-triphenylen-2-yl-1,3,5-triazine is CC1(C)c2ccccc2C2(c3ccccc3Oc3c(-c4ccccc4-c4nc(-c5ccccc5)nc(-c5ccc6c7ccccc7c7ccccc7c6c5)n4)cccc32)c2ccccc21.

What is the InChIKey of 2-[2-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-4'-yl)phenyl]-4-phenyl-6-triphenylen-2-yl-1,3,5-triazine?

The InChIKey is TXRGMYAQRXVHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H41N3O/c1-60(2)49-28-12-14-30-51(49)61(52-31-15-13-29-50(52)60)53-32-16-17-34-55(53)65-56-46(27-18-33-54(56)61)44-25-10-11-26-47(44)59-63-57(38-19-4-3-5-20-38)62-58(64-59)39-35-36-45-42-23-7-6-21-40(42)41-22-8-9-24-43(41)48(45)37-39/h3-37H,1-2H3.

What are the key properties of 2-[2-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-4'-yl)phenyl]-4-phenyl-6-triphenylen-2-yl-1,3,5-triazine?

2-[2-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-4'-yl)phenyl]-4-phenyl-6-triphenylen-2-yl-1,3,5-triazine has a molecular weight of 832.02 g/mol, XLogP of 15.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-4'-yl)phenyl]-4-phenyl-6-triphenylen-2-yl-1,3,5-triazine is sourced from PubChem (CID 146495867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).