4-[3,6-di(pyrimidin-5-yl)carbazol-9-yl]-2-(2-phenylphenyl)isoindole-1,3-dione

C40H24N6O2 — CID 134240974

About 4-[3,6-di(pyrimidin-5-yl)carbazol-9-yl]-2-(2-phenylphenyl)isoindole-1,3-dione

4-[3,6-di(pyrimidin-5-yl)carbazol-9-yl]-2-(2-phenylphenyl)isoindole-1,3-dione (PubChem CID 134240974) has the molecular formula C40H24N6O2 and a molecular weight of 620.67 g/mol. Its IUPAC name is 4-[3,6-di(pyrimidin-5-yl)carbazol-9-yl]-2-(2-phenylphenyl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[3,6-di(pyrimidin-5-yl)carbazol-9-yl]-2-(2-phenylphenyl)isoindole-1,3-dione
• PubChem CID: 134240974
• Molecular Formula: C40H24N6O2
• Molecular Weight: 620.67 g/mol
• Exact Mass: 620.20
• IUPAC Name: 4-[3,6-di(pyrimidin-5-yl)carbazol-9-yl]-2-(2-phenylphenyl)isoindole-1,3-dione
• SMILES: O=C1c2cccc(-n3c4ccc(-c5cncnc5)cc4c4cc(-c5cncnc5)ccc43)c2C(=O)N1c1ccccc1-c1ccccc1
• InChI: InChI=1S/C40H24N6O2/c47-39-31-10-6-12-37(38(31)40(48)46(39)34-11-5-4-9-30(34)25-7-2-1-3-8-25)45-35-15-13-26(28-19-41-23-42-20-28)17-32(35)33-18-27(14-16-36(33)45)29-21-43-24-44-22-29/h1-24H
• InChIKey: GTVKUKKXXZGONL-UHFFFAOYSA-N
• XLogP: 8.17
• TPSA: 93.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.67
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3,6-di(pyrimidin-5-yl)carbazol-9-yl]-2-(2-phenylphenyl)isoindole-1,3-dione?

The IUPAC name of 4-[3,6-di(pyrimidin-5-yl)carbazol-9-yl]-2-(2-phenylphenyl)isoindole-1,3-dione (CID 134240974) is 4-[3,6-di(pyrimidin-5-yl)carbazol-9-yl]-2-(2-phenylphenyl)isoindole-1,3-dione.

What is the SMILES notation for 4-[3,6-di(pyrimidin-5-yl)carbazol-9-yl]-2-(2-phenylphenyl)isoindole-1,3-dione?

The canonical SMILES for 4-[3,6-di(pyrimidin-5-yl)carbazol-9-yl]-2-(2-phenylphenyl)isoindole-1,3-dione is O=C1c2cccc(-n3c4ccc(-c5cncnc5)cc4c4cc(-c5cncnc5)ccc43)c2C(=O)N1c1ccccc1-c1ccccc1.

What is the InChIKey of 4-[3,6-di(pyrimidin-5-yl)carbazol-9-yl]-2-(2-phenylphenyl)isoindole-1,3-dione?

The InChIKey is GTVKUKKXXZGONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N6O2/c47-39-31-10-6-12-37(38(31)40(48)46(39)34-11-5-4-9-30(34)25-7-2-1-3-8-25)45-35-15-13-26(28-19-41-23-42-20-28)17-32(35)33-18-27(14-16-36(33)45)29-21-43-24-44-22-29/h1-24H.

What are the key properties of 4-[3,6-di(pyrimidin-5-yl)carbazol-9-yl]-2-(2-phenylphenyl)isoindole-1,3-dione?

4-[3,6-di(pyrimidin-5-yl)carbazol-9-yl]-2-(2-phenylphenyl)isoindole-1,3-dione has a molecular weight of 620.67 g/mol, XLogP of 8.17, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3,6-di(pyrimidin-5-yl)carbazol-9-yl]-2-(2-phenylphenyl)isoindole-1,3-dione is sourced from PubChem (CID 134240974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).