2,4-diphenyl-6-[3-(2-phenyl-6-spiro[cyclohexane-1,9'-fluorene]-2'-ylpyrimidin-4-yl)phenyl]-1,3,5-triazine

C49H37N5 — CID 174301372

About 2,4-diphenyl-6-[3-(2-phenyl-6-spiro[cyclohexane-1,9'-fluorene]-2'-ylpyrimidin-4-yl)phenyl]-1,3,5-triazine

2,4-diphenyl-6-[3-(2-phenyl-6-spiro[cyclohexane-1,9'-fluorene]-2'-ylpyrimidin-4-yl)phenyl]-1,3,5-triazine (PubChem CID 174301372) has the molecular formula C49H37N5 and a molecular weight of 695.87 g/mol. Its IUPAC name is 2,4-diphenyl-6-[3-(2-phenyl-6-spiro[cyclohexane-1,9'-fluorene]-2'-ylpyrimidin-4-yl)phenyl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2,4-diphenyl-6-[3-(2-phenyl-6-spiro[cyclohexane-1,9'-fluorene]-2'-ylpyrimidin-4-yl)phenyl]-1,3,5-triazine
• PubChem CID: 174301372
• Molecular Formula: C49H37N5
• Molecular Weight: 695.87 g/mol
• Exact Mass: 695.30
• IUPAC Name: 2,4-diphenyl-6-[3-(2-phenyl-6-spiro[cyclohexane-1,9'-fluorene]-2'-ylpyrimidin-4-yl)phenyl]-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)cc(-c3ccc4c(c3)C3(CCCCC3)c3ccccc3-4)n2)cc1
• InChI: InChI=1S/C49H37N5/c1-5-16-33(17-6-1)45-50-43(32-44(51-45)37-26-27-40-39-24-11-12-25-41(39)49(42(40)31-37)28-13-4-14-29-49)36-22-15-23-38(30-36)48-53-46(34-18-7-2-8-19-34)52-47(54-48)35-20-9-3-10-21-35/h1-3,5-12,15-27,30-32H,4,13-14,28-29H2
• InChIKey: NCQBXCKASOEXIJ-UHFFFAOYSA-N
• XLogP: 11.89
• TPSA: 64.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.87
LogP ≤ 5	11.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-6-[3-(2-phenyl-6-spiro[cyclohexane-1,9'-fluorene]-2'-ylpyrimidin-4-yl)phenyl]-1,3,5-triazine?

The IUPAC name of 2,4-diphenyl-6-[3-(2-phenyl-6-spiro[cyclohexane-1,9'-fluorene]-2'-ylpyrimidin-4-yl)phenyl]-1,3,5-triazine (CID 174301372) is 2,4-diphenyl-6-[3-(2-phenyl-6-spiro[cyclohexane-1,9'-fluorene]-2'-ylpyrimidin-4-yl)phenyl]-1,3,5-triazine.

What is the SMILES notation for 2,4-diphenyl-6-[3-(2-phenyl-6-spiro[cyclohexane-1,9'-fluorene]-2'-ylpyrimidin-4-yl)phenyl]-1,3,5-triazine?

The canonical SMILES for 2,4-diphenyl-6-[3-(2-phenyl-6-spiro[cyclohexane-1,9'-fluorene]-2'-ylpyrimidin-4-yl)phenyl]-1,3,5-triazine is c1ccc(-c2nc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)cc(-c3ccc4c(c3)C3(CCCCC3)c3ccccc3-4)n2)cc1.

What is the InChIKey of 2,4-diphenyl-6-[3-(2-phenyl-6-spiro[cyclohexane-1,9'-fluorene]-2'-ylpyrimidin-4-yl)phenyl]-1,3,5-triazine?

The InChIKey is NCQBXCKASOEXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H37N5/c1-5-16-33(17-6-1)45-50-43(32-44(51-45)37-26-27-40-39-24-11-12-25-41(39)49(42(40)31-37)28-13-4-14-29-49)36-22-15-23-38(30-36)48-53-46(34-18-7-2-8-19-34)52-47(54-48)35-20-9-3-10-21-35/h1-3,5-12,15-27,30-32H,4,13-14,28-29H2.

What are the key properties of 2,4-diphenyl-6-[3-(2-phenyl-6-spiro[cyclohexane-1,9'-fluorene]-2'-ylpyrimidin-4-yl)phenyl]-1,3,5-triazine?

2,4-diphenyl-6-[3-(2-phenyl-6-spiro[cyclohexane-1,9'-fluorene]-2'-ylpyrimidin-4-yl)phenyl]-1,3,5-triazine has a molecular weight of 695.87 g/mol, XLogP of 11.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-diphenyl-6-[3-(2-phenyl-6-spiro[cyclohexane-1,9'-fluorene]-2'-ylpyrimidin-4-yl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 174301372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).