4-(3,6-ditert-butylcarbazol-9-yl)-2-[3-[4-(3,6-ditert-butylcarbazol-9-yl)-1,3-dioxoisoindol-2-yl]phenyl]isoindole-1,3-dione

C62H58N4O4 — CID 118972370

About 4-(3,6-ditert-butylcarbazol-9-yl)-2-[3-[4-(3,6-ditert-butylcarbazol-9-yl)-1,3-dioxoisoindol-2-yl]phenyl]isoindole-1,3-dione

4-(3,6-ditert-butylcarbazol-9-yl)-2-[3-[4-(3,6-ditert-butylcarbazol-9-yl)-1,3-dioxoisoindol-2-yl]phenyl]isoindole-1,3-dione (PubChem CID 118972370) has the molecular formula C62H58N4O4 and a molecular weight of 923.17 g/mol. Its IUPAC name is 4-(3,6-ditert-butylcarbazol-9-yl)-2-[3-[4-(3,6-ditert-butylcarbazol-9-yl)-1,3-dioxoisoindol-2-yl]phenyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-(3,6-ditert-butylcarbazol-9-yl)-2-[3-[4-(3,6-ditert-butylcarbazol-9-yl)-1,3-dioxoisoindol-2-yl]phenyl]isoindole-1,3-dione
• PubChem CID: 118972370
• Molecular Formula: C62H58N4O4
• Molecular Weight: 923.17 g/mol
• Exact Mass: 922.45
• IUPAC Name: 4-(3,6-ditert-butylcarbazol-9-yl)-2-[3-[4-(3,6-ditert-butylcarbazol-9-yl)-1,3-dioxoisoindol-2-yl]phenyl]isoindole-1,3-dione
• SMILES: CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cccc2c1C(=O)N(c1cccc(N3C(=O)c4cccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)c4C3=O)c1)C2=O
• InChI: InChI=1S/C62H58N4O4/c1-59(2,3)35-22-26-47-43(30-35)44-31-36(60(4,5)6)23-27-48(44)65(47)51-20-14-18-41-53(51)57(69)63(55(41)67)39-16-13-17-40(34-39)64-56(68)42-19-15-21-52(54(42)58(64)70)66-49-28-24-37(61(7,8)9)32-45(49)46-33-38(62(10,11)12)25-29-50(46)66/h13-34H,1-12H3
• InChIKey: YFEMYACJXCSKPT-UHFFFAOYSA-N
• XLogP: 14.67
• TPSA: 84.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	923.17
LogP ≤ 5	14.67
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-[3-[4-(3,6-ditert-butylcarbazol-9-yl)-1,3-dioxoisoindol-2-yl]phenyl]isoindole-1,3-dione?

The IUPAC name of 4-(3,6-ditert-butylcarbazol-9-yl)-2-[3-[4-(3,6-ditert-butylcarbazol-9-yl)-1,3-dioxoisoindol-2-yl]phenyl]isoindole-1,3-dione (CID 118972370) is 4-(3,6-ditert-butylcarbazol-9-yl)-2-[3-[4-(3,6-ditert-butylcarbazol-9-yl)-1,3-dioxoisoindol-2-yl]phenyl]isoindole-1,3-dione.

What is the SMILES notation for 4-(3,6-ditert-butylcarbazol-9-yl)-2-[3-[4-(3,6-ditert-butylcarbazol-9-yl)-1,3-dioxoisoindol-2-yl]phenyl]isoindole-1,3-dione?

The canonical SMILES for 4-(3,6-ditert-butylcarbazol-9-yl)-2-[3-[4-(3,6-ditert-butylcarbazol-9-yl)-1,3-dioxoisoindol-2-yl]phenyl]isoindole-1,3-dione is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cccc2c1C(=O)N(c1cccc(N3C(=O)c4cccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)c4C3=O)c1)C2=O.

What is the InChIKey of 4-(3,6-ditert-butylcarbazol-9-yl)-2-[3-[4-(3,6-ditert-butylcarbazol-9-yl)-1,3-dioxoisoindol-2-yl]phenyl]isoindole-1,3-dione?

The InChIKey is YFEMYACJXCSKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H58N4O4/c1-59(2,3)35-22-26-47-43(30-35)44-31-36(60(4,5)6)23-27-48(44)65(47)51-20-14-18-41-53(51)57(69)63(55(41)67)39-16-13-17-40(34-39)64-56(68)42-19-15-21-52(54(42)58(64)70)66-49-28-24-37(61(7,8)9)32-45(49)46-33-38(62(10,11)12)25-29-50(46)66/h13-34H,1-12H3.

What are the key properties of 4-(3,6-ditert-butylcarbazol-9-yl)-2-[3-[4-(3,6-ditert-butylcarbazol-9-yl)-1,3-dioxoisoindol-2-yl]phenyl]isoindole-1,3-dione?

4-(3,6-ditert-butylcarbazol-9-yl)-2-[3-[4-(3,6-ditert-butylcarbazol-9-yl)-1,3-dioxoisoindol-2-yl]phenyl]isoindole-1,3-dione has a molecular weight of 923.17 g/mol, XLogP of 14.67, 4 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-[3-[4-(3,6-ditert-butylcarbazol-9-yl)-1,3-dioxoisoindol-2-yl]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 118972370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).