2,6-bis[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

C42H22N4O10 — CID 15248747

About 2,6-bis[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

2,6-bis[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (PubChem CID 15248747) has the molecular formula C42H22N4O10 and a molecular weight of 742.66 g/mol. Its IUPAC name is 2,6-bis[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

Molecular Properties

• Compound Name: 2,6-bis[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
• PubChem CID: 15248747
• Molecular Formula: C42H22N4O10
• Molecular Weight: 742.66 g/mol
• Exact Mass: 742.13
• IUPAC Name: 2,6-bis[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
• SMILES: O=C1C=CC(=O)N1c1ccc(Oc2ccc(-n3c(=O)c4cc5c(=O)n(-c6ccc(Oc7ccc(N8C(=O)C=CC8=O)cc7)cc6)c(=O)c5cc4c3=O)cc2)cc1
• InChI: InChI=1S/C42H22N4O10/c47-35-17-18-36(48)43(35)23-1-9-27(10-2-23)55-29-13-5-25(6-14-29)45-39(51)31-21-33-34(22-32(31)40(45)52)42(54)46(41(33)53)26-7-15-30(16-8-26)56-28-11-3-24(4-12-28)44-37(49)19-20-38(44)50/h1-22H
• InChIKey: WFUHNWCOJXAPEO-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 171.36 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.66
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?

The IUPAC name of 2,6-bis[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (CID 15248747) is 2,6-bis[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

What is the SMILES notation for 2,6-bis[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?

The canonical SMILES for 2,6-bis[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is O=C1C=CC(=O)N1c1ccc(Oc2ccc(-n3c(=O)c4cc5c(=O)n(-c6ccc(Oc7ccc(N8C(=O)C=CC8=O)cc7)cc6)c(=O)c5cc4c3=O)cc2)cc1.

What is the InChIKey of 2,6-bis[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?

The InChIKey is WFUHNWCOJXAPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H22N4O10/c47-35-17-18-36(48)43(35)23-1-9-27(10-2-23)55-29-13-5-25(6-14-29)45-39(51)31-21-33-34(22-32(31)40(45)52)42(54)46(41(33)53)26-7-15-30(16-8-26)56-28-11-3-24(4-12-28)44-37(49)19-20-38(44)50/h1-22H.

What are the key properties of 2,6-bis[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?

2,6-bis[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone has a molecular weight of 742.66 g/mol, XLogP of 4.33, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-bis[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 15248747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).