4-(1,8-ditert-butylcarbazol-9-yl)-2-(2,4,6-triphenylphenyl)isoindole-1,3-dione

C52H44N2O2 — CID 142280870

About 4-(1,8-ditert-butylcarbazol-9-yl)-2-(2,4,6-triphenylphenyl)isoindole-1,3-dione

4-(1,8-ditert-butylcarbazol-9-yl)-2-(2,4,6-triphenylphenyl)isoindole-1,3-dione (PubChem CID 142280870) has the molecular formula C52H44N2O2 and a molecular weight of 728.94 g/mol. Its IUPAC name is 4-(1,8-ditert-butylcarbazol-9-yl)-2-(2,4,6-triphenylphenyl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-(1,8-ditert-butylcarbazol-9-yl)-2-(2,4,6-triphenylphenyl)isoindole-1,3-dione
• PubChem CID: 142280870
• Molecular Formula: C52H44N2O2
• Molecular Weight: 728.94 g/mol
• Exact Mass: 728.34
• IUPAC Name: 4-(1,8-ditert-butylcarbazol-9-yl)-2-(2,4,6-triphenylphenyl)isoindole-1,3-dione
• SMILES: CC(C)(C)c1cccc2c3cccc(C(C)(C)C)c3n(-c3cccc4c3C(=O)N(c3c(-c5ccccc5)cc(-c5ccccc5)cc3-c3ccccc3)C4=O)c12
• InChI: InChI=1S/C52H44N2O2/c1-51(2,3)42-28-16-25-37-38-26-17-29-43(52(4,5)6)48(38)53(47(37)42)44-30-18-27-39-45(44)50(56)54(49(39)55)46-40(34-21-12-8-13-22-34)31-36(33-19-10-7-11-20-33)32-41(46)35-23-14-9-15-24-35/h7-32H,1-6H3
• InChIKey: WFQJNRROIIDAJG-UHFFFAOYSA-N
• XLogP: 13.18
• TPSA: 42.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.94
LogP ≤ 5	13.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(1,8-ditert-butylcarbazol-9-yl)-2-(2,4,6-triphenylphenyl)isoindole-1,3-dione?

The IUPAC name of 4-(1,8-ditert-butylcarbazol-9-yl)-2-(2,4,6-triphenylphenyl)isoindole-1,3-dione (CID 142280870) is 4-(1,8-ditert-butylcarbazol-9-yl)-2-(2,4,6-triphenylphenyl)isoindole-1,3-dione.

What is the SMILES notation for 4-(1,8-ditert-butylcarbazol-9-yl)-2-(2,4,6-triphenylphenyl)isoindole-1,3-dione?

The canonical SMILES for 4-(1,8-ditert-butylcarbazol-9-yl)-2-(2,4,6-triphenylphenyl)isoindole-1,3-dione is CC(C)(C)c1cccc2c3cccc(C(C)(C)C)c3n(-c3cccc4c3C(=O)N(c3c(-c5ccccc5)cc(-c5ccccc5)cc3-c3ccccc3)C4=O)c12.

What is the InChIKey of 4-(1,8-ditert-butylcarbazol-9-yl)-2-(2,4,6-triphenylphenyl)isoindole-1,3-dione?

The InChIKey is WFQJNRROIIDAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H44N2O2/c1-51(2,3)42-28-16-25-37-38-26-17-29-43(52(4,5)6)48(38)53(47(37)42)44-30-18-27-39-45(44)50(56)54(49(39)55)46-40(34-21-12-8-13-22-34)31-36(33-19-10-7-11-20-33)32-41(46)35-23-14-9-15-24-35/h7-32H,1-6H3.

What are the key properties of 4-(1,8-ditert-butylcarbazol-9-yl)-2-(2,4,6-triphenylphenyl)isoindole-1,3-dione?

4-(1,8-ditert-butylcarbazol-9-yl)-2-(2,4,6-triphenylphenyl)isoindole-1,3-dione has a molecular weight of 728.94 g/mol, XLogP of 13.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,8-ditert-butylcarbazol-9-yl)-2-(2,4,6-triphenylphenyl)isoindole-1,3-dione is sourced from PubChem (CID 142280870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).