4-(3,6-ditert-butylcarbazol-9-yl)-2-[5-[2-[9-[1,3-dioxo-2-(3-phenylphenyl)isoindol-4-yl]carbazol-1-yl]pentyl]-2-phenylphenyl]isoindole-1,3-dione

C77H64N4O4 — CID 166989542

About 4-(3,6-ditert-butylcarbazol-9-yl)-2-[5-[2-[9-[1,3-dioxo-2-(3-phenylphenyl)isoindol-4-yl]carbazol-1-yl]pentyl]-2-phenylphenyl]isoindole-1,3-dione

4-(3,6-ditert-butylcarbazol-9-yl)-2-[5-[2-[9-[1,3-dioxo-2-(3-phenylphenyl)isoindol-4-yl]carbazol-1-yl]pentyl]-2-phenylphenyl]isoindole-1,3-dione (PubChem CID 166989542) has the molecular formula C77H64N4O4 and a molecular weight of 1109.38 g/mol. Its IUPAC name is 4-(3,6-ditert-butylcarbazol-9-yl)-2-[5-[2-[9-[1,3-dioxo-2-(3-phenylphenyl)isoindol-4-yl]carbazol-1-yl]pentyl]-2-phenylphenyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-(3,6-ditert-butylcarbazol-9-yl)-2-[5-[2-[9-[1,3-dioxo-2-(3-phenylphenyl)isoindol-4-yl]carbazol-1-yl]pentyl]-2-phenylphenyl]isoindole-1,3-dione
• PubChem CID: 166989542
• Molecular Formula: C77H64N4O4
• Molecular Weight: 1109.38 g/mol
• Exact Mass: 1108.49
• IUPAC Name: 4-(3,6-ditert-butylcarbazol-9-yl)-2-[5-[2-[9-[1,3-dioxo-2-(3-phenylphenyl)isoindol-4-yl]carbazol-1-yl]pentyl]-2-phenylphenyl]isoindole-1,3-dione
• SMILES: CCCC(Cc1ccc(-c2ccccc2)c(N2C(=O)c3cccc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)c3C2=O)c1)c1cccc2c3ccccc3n(-c3cccc4c3C(=O)N(c3cccc(-c5ccccc5)c3)C4=O)c12
• InChI: InChI=1S/C77H64N4O4/c1-8-21-51(56-29-18-30-58-57-28-15-16-33-63(57)80(71(56)58)67-35-20-31-59-70(67)74(84)78(72(59)82)54-27-17-26-50(44-54)48-22-11-9-12-23-48)42-47-36-39-55(49-24-13-10-14-25-49)68(43-47)81-73(83)60-32-19-34-66(69(60)75(81)85)79-64-40-37-52(76(2,3)4)45-61(64)62-46-53(77(5,6)7)38-41-65(62)79/h9-20,22-41,43-46,51H,8,21,42H2,1-7H3
• InChIKey: RLXZRVAXOYNXGU-UHFFFAOYSA-N
• XLogP: 18.54
• TPSA: 84.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1109.38
LogP ≤ 5	18.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3,6-ditert-butylcarbazol-9-yl)-2-[5-[2-[9-[1,3-dioxo-2-(3-phenylphenyl)isoindol-4-yl]carbazol-1-yl]pentyl]-2-phenylphenyl]isoindole-1,3-dione?

The IUPAC name of 4-(3,6-ditert-butylcarbazol-9-yl)-2-[5-[2-[9-[1,3-dioxo-2-(3-phenylphenyl)isoindol-4-yl]carbazol-1-yl]pentyl]-2-phenylphenyl]isoindole-1,3-dione (CID 166989542) is 4-(3,6-ditert-butylcarbazol-9-yl)-2-[5-[2-[9-[1,3-dioxo-2-(3-phenylphenyl)isoindol-4-yl]carbazol-1-yl]pentyl]-2-phenylphenyl]isoindole-1,3-dione.

What is the SMILES notation for 4-(3,6-ditert-butylcarbazol-9-yl)-2-[5-[2-[9-[1,3-dioxo-2-(3-phenylphenyl)isoindol-4-yl]carbazol-1-yl]pentyl]-2-phenylphenyl]isoindole-1,3-dione?

The canonical SMILES for 4-(3,6-ditert-butylcarbazol-9-yl)-2-[5-[2-[9-[1,3-dioxo-2-(3-phenylphenyl)isoindol-4-yl]carbazol-1-yl]pentyl]-2-phenylphenyl]isoindole-1,3-dione is CCCC(Cc1ccc(-c2ccccc2)c(N2C(=O)c3cccc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)c3C2=O)c1)c1cccc2c3ccccc3n(-c3cccc4c3C(=O)N(c3cccc(-c5ccccc5)c3)C4=O)c12.

What is the InChIKey of 4-(3,6-ditert-butylcarbazol-9-yl)-2-[5-[2-[9-[1,3-dioxo-2-(3-phenylphenyl)isoindol-4-yl]carbazol-1-yl]pentyl]-2-phenylphenyl]isoindole-1,3-dione?

The InChIKey is RLXZRVAXOYNXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H64N4O4/c1-8-21-51(56-29-18-30-58-57-28-15-16-33-63(57)80(71(56)58)67-35-20-31-59-70(67)74(84)78(72(59)82)54-27-17-26-50(44-54)48-22-11-9-12-23-48)42-47-36-39-55(49-24-13-10-14-25-49)68(43-47)81-73(83)60-32-19-34-66(69(60)75(81)85)79-64-40-37-52(76(2,3)4)45-61(64)62-46-53(77(5,6)7)38-41-65(62)79/h9-20,22-41,43-46,51H,8,21,42H2,1-7H3.

What are the key properties of 4-(3,6-ditert-butylcarbazol-9-yl)-2-[5-[2-[9-[1,3-dioxo-2-(3-phenylphenyl)isoindol-4-yl]carbazol-1-yl]pentyl]-2-phenylphenyl]isoindole-1,3-dione?

4-(3,6-ditert-butylcarbazol-9-yl)-2-[5-[2-[9-[1,3-dioxo-2-(3-phenylphenyl)isoindol-4-yl]carbazol-1-yl]pentyl]-2-phenylphenyl]isoindole-1,3-dione has a molecular weight of 1109.38 g/mol, XLogP of 18.54, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,6-ditert-butylcarbazol-9-yl)-2-[5-[2-[9-[1,3-dioxo-2-(3-phenylphenyl)isoindol-4-yl]carbazol-1-yl]pentyl]-2-phenylphenyl]isoindole-1,3-dione is sourced from PubChem (CID 166989542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).