2-phenanthren-2-yl-4-phenyl-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazine

C48H29N3O — CID 130379619

About 2-phenanthren-2-yl-4-phenyl-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazine

2-phenanthren-2-yl-4-phenyl-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazine (PubChem CID 130379619) has the molecular formula C48H29N3O and a molecular weight of 663.78 g/mol. Its IUPAC name is 2-phenanthren-2-yl-4-phenyl-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-phenanthren-2-yl-4-phenyl-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazine
• PubChem CID: 130379619
• Molecular Formula: C48H29N3O
• Molecular Weight: 663.78 g/mol
• Exact Mass: 663.23
• IUPAC Name: 2-phenanthren-2-yl-4-phenyl-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccc4c(c3)C3(c5ccccc5O4)c4ccccc4-c4ccccc43)nc(-c3ccc4c(ccc5ccccc54)c3)n2)cc1
• InChI: InChI=1S/C48H29N3O/c1-2-13-31(14-3-1)45-49-46(33-24-26-36-32(28-33)23-22-30-12-4-5-15-35(30)36)51-47(50-45)34-25-27-44-42(29-34)48(41-20-10-11-21-43(41)52-44)39-18-8-6-16-37(39)38-17-7-9-19-40(38)48/h1-29H
• InChIKey: CUIUFFAYHIBCGK-UHFFFAOYSA-N
• XLogP: 11.65
• TPSA: 47.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.78
LogP ≤ 5	11.65
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-phenanthren-2-yl-4-phenyl-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazine?

The IUPAC name of 2-phenanthren-2-yl-4-phenyl-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazine (CID 130379619) is 2-phenanthren-2-yl-4-phenyl-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazine.

What is the SMILES notation for 2-phenanthren-2-yl-4-phenyl-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazine?

The canonical SMILES for 2-phenanthren-2-yl-4-phenyl-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazine is c1ccc(-c2nc(-c3ccc4c(c3)C3(c5ccccc5O4)c4ccccc4-c4ccccc43)nc(-c3ccc4c(ccc5ccccc54)c3)n2)cc1.

What is the InChIKey of 2-phenanthren-2-yl-4-phenyl-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazine?

The InChIKey is CUIUFFAYHIBCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H29N3O/c1-2-13-31(14-3-1)45-49-46(33-24-26-36-32(28-33)23-22-30-12-4-5-15-35(30)36)51-47(50-45)34-25-27-44-42(29-34)48(41-20-10-11-21-43(41)52-44)39-18-8-6-16-37(39)38-17-7-9-19-40(38)48/h1-29H.

What are the key properties of 2-phenanthren-2-yl-4-phenyl-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazine?

2-phenanthren-2-yl-4-phenyl-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazine has a molecular weight of 663.78 g/mol, XLogP of 11.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenanthren-2-yl-4-phenyl-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazine is sourced from PubChem (CID 130379619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).