3,3,4,4-tetramethyl-1-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]pyrrolidine-2,5-dione

C36H31N3O2 — CID 177144976

About 3,3,4,4-tetramethyl-1-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]pyrrolidine-2,5-dione

3,3,4,4-tetramethyl-1-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]pyrrolidine-2,5-dione (PubChem CID 177144976) has the molecular formula C36H31N3O2 and a molecular weight of 537.66 g/mol. Its IUPAC name is 3,3,4,4-tetramethyl-1-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: 3,3,4,4-tetramethyl-1-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]pyrrolidine-2,5-dione
• PubChem CID: 177144976
• Molecular Formula: C36H31N3O2
• Molecular Weight: 537.66 g/mol
• Exact Mass: 537.24
• IUPAC Name: 3,3,4,4-tetramethyl-1-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]pyrrolidine-2,5-dione
• SMILES: CC1(C)C(=O)N(c2nc(-c3ccc(-c4ccccc4)cc3)cc(-c3cccc(-c4ccccc4)c3)n2)C(=O)C1(C)C
• InChI: InChI=1S/C36H31N3O2/c1-35(2)32(40)39(33(41)36(35,3)4)34-37-30(27-20-18-26(19-21-27)24-12-7-5-8-13-24)23-31(38-34)29-17-11-16-28(22-29)25-14-9-6-10-15-25/h5-23H,1-4H3
• InChIKey: KYHWYZOTHANDPY-UHFFFAOYSA-N
• XLogP: 8.07
• TPSA: 63.16 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.66
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]pyrrolidine-2,5-dione?

The IUPAC name of 3,3,4,4-tetramethyl-1-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]pyrrolidine-2,5-dione (CID 177144976) is 3,3,4,4-tetramethyl-1-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]pyrrolidine-2,5-dione.

What is the SMILES notation for 3,3,4,4-tetramethyl-1-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]pyrrolidine-2,5-dione?

The canonical SMILES for 3,3,4,4-tetramethyl-1-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]pyrrolidine-2,5-dione is CC1(C)C(=O)N(c2nc(-c3ccc(-c4ccccc4)cc3)cc(-c3cccc(-c4ccccc4)c3)n2)C(=O)C1(C)C.

What is the InChIKey of 3,3,4,4-tetramethyl-1-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]pyrrolidine-2,5-dione?

The InChIKey is KYHWYZOTHANDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31N3O2/c1-35(2)32(40)39(33(41)36(35,3)4)34-37-30(27-20-18-26(19-21-27)24-12-7-5-8-13-24)23-31(38-34)29-17-11-16-28(22-29)25-14-9-6-10-15-25/h5-23H,1-4H3.

What are the key properties of 3,3,4,4-tetramethyl-1-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]pyrrolidine-2,5-dione?

3,3,4,4-tetramethyl-1-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]pyrrolidine-2,5-dione has a molecular weight of 537.66 g/mol, XLogP of 8.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3,4,4-tetramethyl-1-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 177144976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).