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

C46H28N6O2 — CID 134234558

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

2-(2,6-diphenylphenyl)-4-[3,6-di(pyrimidin-5-yl)carbazol-9-yl]isoindole-1,3-dione (PubChem CID 134234558) has the molecular formula C46H28N6O2 and a molecular weight of 696.77 g/mol. Its IUPAC name is 2-(2,6-diphenylphenyl)-4-[3,6-di(pyrimidin-5-yl)carbazol-9-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-diphenylphenyl)-4-[3,6-di(pyrimidin-5-yl)carbazol-9-yl]isoindole-1,3-dione
• PubChem CID: 134234558
• Molecular Formula: C46H28N6O2
• Molecular Weight: 696.77 g/mol
• Exact Mass: 696.23
• IUPAC Name: 2-(2,6-diphenylphenyl)-4-[3,6-di(pyrimidin-5-yl)carbazol-9-yl]isoindole-1,3-dione
• SMILES: O=C1c2cccc(-n3c4ccc(-c5cncnc5)cc4c4cc(-c5cncnc5)ccc43)c2C(=O)N1c1c(-c2ccccc2)cccc1-c1ccccc1
• InChI: InChI=1S/C46H28N6O2/c53-45-37-15-8-16-42(43(37)46(54)52(45)44-35(29-9-3-1-4-10-29)13-7-14-36(44)30-11-5-2-6-12-30)51-40-19-17-31(33-23-47-27-48-24-33)21-38(40)39-22-32(18-20-41(39)51)34-25-49-28-50-26-34/h1-28H
• InChIKey: ZBRVGIJQJTZIOM-UHFFFAOYSA-N
• XLogP: 9.83
• TPSA: 93.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.77
LogP ≤ 5	9.83
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 2-(2,6-diphenylphenyl)-4-[3,6-di(pyrimidin-5-yl)carbazol-9-yl]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-diphenylphenyl)-4-[3,6-di(pyrimidin-5-yl)carbazol-9-yl]isoindole-1,3-dione (CID 134234558) is 2-(2,6-diphenylphenyl)-4-[3,6-di(pyrimidin-5-yl)carbazol-9-yl]isoindole-1,3-dione.

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

The canonical SMILES for 2-(2,6-diphenylphenyl)-4-[3,6-di(pyrimidin-5-yl)carbazol-9-yl]isoindole-1,3-dione is O=C1c2cccc(-n3c4ccc(-c5cncnc5)cc4c4cc(-c5cncnc5)ccc43)c2C(=O)N1c1c(-c2ccccc2)cccc1-c1ccccc1.

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

The InChIKey is ZBRVGIJQJTZIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N6O2/c53-45-37-15-8-16-42(43(37)46(54)52(45)44-35(29-9-3-1-4-10-29)13-7-14-36(44)30-11-5-2-6-12-30)51-40-19-17-31(33-23-47-27-48-24-33)21-38(40)39-22-32(18-20-41(39)51)34-25-49-28-50-26-34/h1-28H.

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

2-(2,6-diphenylphenyl)-4-[3,6-di(pyrimidin-5-yl)carbazol-9-yl]isoindole-1,3-dione has a molecular weight of 696.77 g/mol, XLogP of 9.83, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-diphenylphenyl)-4-[3,6-di(pyrimidin-5-yl)carbazol-9-yl]isoindole-1,3-dione is sourced from PubChem (CID 134234558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).