5-[2-[2-[2-[3,6-bis(N-phenylanilino)carbazol-9-yl]phenyl]ethynyl]phenyl]-2-phenylisoindole-1,3-dione

C64H42N4O2 — CID 122429778

About 5-[2-[2-[2-[3,6-bis(N-phenylanilino)carbazol-9-yl]phenyl]ethynyl]phenyl]-2-phenylisoindole-1,3-dione

5-[2-[2-[2-[3,6-bis(N-phenylanilino)carbazol-9-yl]phenyl]ethynyl]phenyl]-2-phenylisoindole-1,3-dione (PubChem CID 122429778) has the molecular formula C64H42N4O2 and a molecular weight of 899.07 g/mol. Its IUPAC name is 5-[2-[2-[2-[3,6-bis(N-phenylanilino)carbazol-9-yl]phenyl]ethynyl]phenyl]-2-phenylisoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[2-[2-[2-[3,6-bis(N-phenylanilino)carbazol-9-yl]phenyl]ethynyl]phenyl]-2-phenylisoindole-1,3-dione
• PubChem CID: 122429778
• Molecular Formula: C64H42N4O2
• Molecular Weight: 899.07 g/mol
• Exact Mass: 898.33
• IUPAC Name: 5-[2-[2-[2-[3,6-bis(N-phenylanilino)carbazol-9-yl]phenyl]ethynyl]phenyl]-2-phenylisoindole-1,3-dione
• SMILES: O=C1c2ccc(-c3ccccc3C#Cc3ccccc3-n3c4ccc(N(c5ccccc5)c5ccccc5)cc4c4cc(N(c5ccccc5)c5ccccc5)ccc43)cc2C(=O)N1c1ccccc1
• InChI: InChI=1S/C64H42N4O2/c69-63-56-39-36-47(42-59(56)64(70)67(63)52-30-14-5-15-31-52)55-32-18-16-20-45(55)34-35-46-21-17-19-33-60(46)68-61-40-37-53(65(48-22-6-1-7-23-48)49-24-8-2-9-25-49)43-57(61)58-44-54(38-41-62(58)68)66(50-26-10-3-11-27-50)51-28-12-4-13-29-51/h1-33,36-44H
• InChIKey: JONWZARZHQXPTO-UHFFFAOYSA-N
• XLogP: 15.59
• TPSA: 48.79 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.07
LogP ≤ 5	15.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[2-[3,6-bis(N-phenylanilino)carbazol-9-yl]phenyl]ethynyl]phenyl]-2-phenylisoindole-1,3-dione?

The IUPAC name of 5-[2-[2-[2-[3,6-bis(N-phenylanilino)carbazol-9-yl]phenyl]ethynyl]phenyl]-2-phenylisoindole-1,3-dione (CID 122429778) is 5-[2-[2-[2-[3,6-bis(N-phenylanilino)carbazol-9-yl]phenyl]ethynyl]phenyl]-2-phenylisoindole-1,3-dione.

What is the SMILES notation for 5-[2-[2-[2-[3,6-bis(N-phenylanilino)carbazol-9-yl]phenyl]ethynyl]phenyl]-2-phenylisoindole-1,3-dione?

The canonical SMILES for 5-[2-[2-[2-[3,6-bis(N-phenylanilino)carbazol-9-yl]phenyl]ethynyl]phenyl]-2-phenylisoindole-1,3-dione is O=C1c2ccc(-c3ccccc3C#Cc3ccccc3-n3c4ccc(N(c5ccccc5)c5ccccc5)cc4c4cc(N(c5ccccc5)c5ccccc5)ccc43)cc2C(=O)N1c1ccccc1.

What is the InChIKey of 5-[2-[2-[2-[3,6-bis(N-phenylanilino)carbazol-9-yl]phenyl]ethynyl]phenyl]-2-phenylisoindole-1,3-dione?

The InChIKey is JONWZARZHQXPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H42N4O2/c69-63-56-39-36-47(42-59(56)64(70)67(63)52-30-14-5-15-31-52)55-32-18-16-20-45(55)34-35-46-21-17-19-33-60(46)68-61-40-37-53(65(48-22-6-1-7-23-48)49-24-8-2-9-25-49)43-57(61)58-44-54(38-41-62(58)68)66(50-26-10-3-11-27-50)51-28-12-4-13-29-51/h1-33,36-44H.

What are the key properties of 5-[2-[2-[2-[3,6-bis(N-phenylanilino)carbazol-9-yl]phenyl]ethynyl]phenyl]-2-phenylisoindole-1,3-dione?

5-[2-[2-[2-[3,6-bis(N-phenylanilino)carbazol-9-yl]phenyl]ethynyl]phenyl]-2-phenylisoindole-1,3-dione has a molecular weight of 899.07 g/mol, XLogP of 15.59, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-[2-[3,6-bis(N-phenylanilino)carbazol-9-yl]phenyl]ethynyl]phenyl]-2-phenylisoindole-1,3-dione is sourced from PubChem (CID 122429778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).