1,4-bis[4-(N-phenylanilino)phenyl]-2,5-bis(4-phenylbenzoyl)pyrrolo[3,4-c]pyrrole-3,6-dione

C68H46N4O4 — CID 167351178

About 1,4-bis[4-(N-phenylanilino)phenyl]-2,5-bis(4-phenylbenzoyl)pyrrolo[3,4-c]pyrrole-3,6-dione

1,4-bis[4-(N-phenylanilino)phenyl]-2,5-bis(4-phenylbenzoyl)pyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 167351178) has the molecular formula C68H46N4O4 and a molecular weight of 983.14 g/mol. Its IUPAC name is 1,4-bis[4-(N-phenylanilino)phenyl]-2,5-bis(4-phenylbenzoyl)pyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

• Compound Name: 1,4-bis[4-(N-phenylanilino)phenyl]-2,5-bis(4-phenylbenzoyl)pyrrolo[3,4-c]pyrrole-3,6-dione
• PubChem CID: 167351178
• Molecular Formula: C68H46N4O4
• Molecular Weight: 983.14 g/mol
• Exact Mass: 982.35
• IUPAC Name: 1,4-bis[4-(N-phenylanilino)phenyl]-2,5-bis(4-phenylbenzoyl)pyrrolo[3,4-c]pyrrole-3,6-dione
• SMILES: O=C1C2=C(c3ccc(N(c4ccccc4)c4ccccc4)cc3)N(C(=O)c3ccc(-c4ccccc4)cc3)C(=O)C2=C(c2ccc(N(c3ccccc3)c3ccccc3)cc2)N1C(=O)c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C68H46N4O4/c73-65(53-35-31-49(32-36-53)47-19-7-1-8-20-47)71-63(51-39-43-59(44-40-51)69(55-23-11-3-12-24-55)56-25-13-4-14-26-56)61-62(67(71)75)64(72(68(61)76)66(74)54-37-33-50(34-38-54)48-21-9-2-10-22-48)52-41-45-60(46-42-52)70(57-27-15-5-16-28-57)58-29-17-6-18-30-58/h1-46H
• InChIKey: ZGOSTXQWOQNTSA-UHFFFAOYSA-N
• XLogP: 15.45
• TPSA: 81.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	983.14
LogP ≤ 5	15.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[4-(N-phenylanilino)phenyl]-2,5-bis(4-phenylbenzoyl)pyrrolo[3,4-c]pyrrole-3,6-dione?

The IUPAC name of 1,4-bis[4-(N-phenylanilino)phenyl]-2,5-bis(4-phenylbenzoyl)pyrrolo[3,4-c]pyrrole-3,6-dione (CID 167351178) is 1,4-bis[4-(N-phenylanilino)phenyl]-2,5-bis(4-phenylbenzoyl)pyrrolo[3,4-c]pyrrole-3,6-dione.

What is the SMILES notation for 1,4-bis[4-(N-phenylanilino)phenyl]-2,5-bis(4-phenylbenzoyl)pyrrolo[3,4-c]pyrrole-3,6-dione?

The canonical SMILES for 1,4-bis[4-(N-phenylanilino)phenyl]-2,5-bis(4-phenylbenzoyl)pyrrolo[3,4-c]pyrrole-3,6-dione is O=C1C2=C(c3ccc(N(c4ccccc4)c4ccccc4)cc3)N(C(=O)c3ccc(-c4ccccc4)cc3)C(=O)C2=C(c2ccc(N(c3ccccc3)c3ccccc3)cc2)N1C(=O)c1ccc(-c2ccccc2)cc1.

What is the InChIKey of 1,4-bis[4-(N-phenylanilino)phenyl]-2,5-bis(4-phenylbenzoyl)pyrrolo[3,4-c]pyrrole-3,6-dione?

The InChIKey is ZGOSTXQWOQNTSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H46N4O4/c73-65(53-35-31-49(32-36-53)47-19-7-1-8-20-47)71-63(51-39-43-59(44-40-51)69(55-23-11-3-12-24-55)56-25-13-4-14-26-56)61-62(67(71)75)64(72(68(61)76)66(74)54-37-33-50(34-38-54)48-21-9-2-10-22-48)52-41-45-60(46-42-52)70(57-27-15-5-16-28-57)58-29-17-6-18-30-58/h1-46H.

What are the key properties of 1,4-bis[4-(N-phenylanilino)phenyl]-2,5-bis(4-phenylbenzoyl)pyrrolo[3,4-c]pyrrole-3,6-dione?

1,4-bis[4-(N-phenylanilino)phenyl]-2,5-bis(4-phenylbenzoyl)pyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 983.14 g/mol, XLogP of 15.45, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4-bis[4-(N-phenylanilino)phenyl]-2,5-bis(4-phenylbenzoyl)pyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 167351178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).