3,3,4,4-tetramethyl-1-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]pyrrolidine-2,5-dione

C42H32N4O2 — CID 177145055

About 3,3,4,4-tetramethyl-1-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]pyrrolidine-2,5-dione

3,3,4,4-tetramethyl-1-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]pyrrolidine-2,5-dione (PubChem CID 177145055) has the molecular formula C42H32N4O2 and a molecular weight of 624.74 g/mol. Its IUPAC name is 3,3,4,4-tetramethyl-1-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: 3,3,4,4-tetramethyl-1-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]pyrrolidine-2,5-dione
• PubChem CID: 177145055
• Molecular Formula: C42H32N4O2
• Molecular Weight: 624.74 g/mol
• Exact Mass: 624.25
• IUPAC Name: 3,3,4,4-tetramethyl-1-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]pyrrolidine-2,5-dione
• SMILES: CC1(C)C(=O)N(c2nc(-c3ccccc3)nc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)n2)C(=O)C1(C)C
• InChI: InChI=1S/C42H32N4O2/c1-40(2)37(47)46(38(48)41(40,3)4)39-44-35(25-14-6-5-7-15-25)43-36(45-39)26-22-23-30-29-18-10-13-21-33(29)42(34(30)24-26)31-19-11-8-16-27(31)28-17-9-12-20-32(28)42/h5-24H,1-4H3
• InChIKey: SVOSGXGJKFWKTJ-UHFFFAOYSA-N
• XLogP: 8.47
• TPSA: 76.05 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.74
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4-tetramethyl-1-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]pyrrolidine-2,5-dione?

The IUPAC name of 3,3,4,4-tetramethyl-1-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]pyrrolidine-2,5-dione (CID 177145055) is 3,3,4,4-tetramethyl-1-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]pyrrolidine-2,5-dione.

What is the SMILES notation for 3,3,4,4-tetramethyl-1-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]pyrrolidine-2,5-dione?

The canonical SMILES for 3,3,4,4-tetramethyl-1-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]pyrrolidine-2,5-dione is CC1(C)C(=O)N(c2nc(-c3ccccc3)nc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)n2)C(=O)C1(C)C.

What is the InChIKey of 3,3,4,4-tetramethyl-1-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]pyrrolidine-2,5-dione?

The InChIKey is SVOSGXGJKFWKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32N4O2/c1-40(2)37(47)46(38(48)41(40,3)4)39-44-35(25-14-6-5-7-15-25)43-36(45-39)26-22-23-30-29-18-10-13-21-33(29)42(34(30)24-26)31-19-11-8-16-27(31)28-17-9-12-20-32(28)42/h5-24H,1-4H3.

What are the key properties of 3,3,4,4-tetramethyl-1-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]pyrrolidine-2,5-dione?

3,3,4,4-tetramethyl-1-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]pyrrolidine-2,5-dione has a molecular weight of 624.74 g/mol, XLogP of 8.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3,4,4-tetramethyl-1-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 177145055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).