bis(2,6-dibutyl-4,8-bis(2-phenylethynyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone);1,4-dimethoxybenzene

C76H66N4O10 — CID 139090680

About bis(2,6-dibutyl-4,8-bis(2-phenylethynyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone);1,4-dimethoxybenzene

bis(2,6-dibutyl-4,8-bis(2-phenylethynyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone);1,4-dimethoxybenzene (PubChem CID 139090680) has the molecular formula C76H66N4O10 and a molecular weight of 1195.38 g/mol. Its IUPAC name is bis(2,6-dibutyl-4,8-bis(2-phenylethynyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone);1,4-dimethoxybenzene.

Molecular Properties

• Compound Name: bis(2,6-dibutyl-4,8-bis(2-phenylethynyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone);1,4-dimethoxybenzene
• PubChem CID: 139090680
• Molecular Formula: C76H66N4O10
• Molecular Weight: 1195.38 g/mol
• Exact Mass: 1194.48
• IUPAC Name: bis(2,6-dibutyl-4,8-bis(2-phenylethynyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone);1,4-dimethoxybenzene
• SMILES: CCCCn1c(=O)c2c(C#Cc3ccccc3)c3c(=O)n(CCCC)c(=O)c3c(C#Cc3ccccc3)c2c1=O.CCCCn1c(=O)c2c(C#Cc3ccccc3)c3c(=O)n(CCCC)c(=O)c3c(C#Cc3ccccc3)c2c1=O.COc1ccc(OC)cc1
• InChI: InChI=1S/2C34H28N2O4.C8H10O2/c2*1-3-5-21-35-31(37)27-25(19-17-23-13-9-7-10-14-23)29-30(34(40)36(33(29)39)22-6-4-2)26(28(27)32(35)38)20-18-24-15-11-8-12-16-24;1-9-7-3-5-8(10-2)6-4-7/h2*7-16H,3-6,21-22H2,1-2H3;3-6H,1-2H3
• InChIKey: XPPAXROMDDHJDW-UHFFFAOYSA-N
• XLogP: 10.33
• TPSA: 174.74 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1195.38
LogP ≤ 5	10.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(2,6-dibutyl-4,8-bis(2-phenylethynyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone);1,4-dimethoxybenzene?

The IUPAC name of bis(2,6-dibutyl-4,8-bis(2-phenylethynyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone);1,4-dimethoxybenzene (CID 139090680) is bis(2,6-dibutyl-4,8-bis(2-phenylethynyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone);1,4-dimethoxybenzene.

What is the SMILES notation for bis(2,6-dibutyl-4,8-bis(2-phenylethynyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone);1,4-dimethoxybenzene?

The canonical SMILES for bis(2,6-dibutyl-4,8-bis(2-phenylethynyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone);1,4-dimethoxybenzene is CCCCn1c(=O)c2c(C#Cc3ccccc3)c3c(=O)n(CCCC)c(=O)c3c(C#Cc3ccccc3)c2c1=O.CCCCn1c(=O)c2c(C#Cc3ccccc3)c3c(=O)n(CCCC)c(=O)c3c(C#Cc3ccccc3)c2c1=O.COc1ccc(OC)cc1.

What is the InChIKey of bis(2,6-dibutyl-4,8-bis(2-phenylethynyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone);1,4-dimethoxybenzene?

The InChIKey is XPPAXROMDDHJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C34H28N2O4.C8H10O2/c2*1-3-5-21-35-31(37)27-25(19-17-23-13-9-7-10-14-23)29-30(34(40)36(33(29)39)22-6-4-2)26(28(27)32(35)38)20-18-24-15-11-8-12-16-24;1-9-7-3-5-8(10-2)6-4-7/h2*7-16H,3-6,21-22H2,1-2H3;3-6H,1-2H3.

What are the key properties of bis(2,6-dibutyl-4,8-bis(2-phenylethynyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone);1,4-dimethoxybenzene?

bis(2,6-dibutyl-4,8-bis(2-phenylethynyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone);1,4-dimethoxybenzene has a molecular weight of 1195.38 g/mol, XLogP of 10.33, 14 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2,6-dibutyl-4,8-bis(2-phenylethynyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone);1,4-dimethoxybenzene is sourced from PubChem (CID 139090680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).