6-dodecyl-2-[2-(6-dodecyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

C46H58N4O8 — CID 122674536

About 6-dodecyl-2-[2-(6-dodecyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

6-dodecyl-2-[2-(6-dodecyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (PubChem CID 122674536) has the molecular formula C46H58N4O8 and a molecular weight of 794.99 g/mol. Its IUPAC name is 6-dodecyl-2-[2-(6-dodecyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

Molecular Properties

• Compound Name: 6-dodecyl-2-[2-(6-dodecyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
• PubChem CID: 122674536
• Molecular Formula: C46H58N4O8
• Molecular Weight: 794.99 g/mol
• Exact Mass: 794.43
• IUPAC Name: 6-dodecyl-2-[2-(6-dodecyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
• SMILES: CCCCCCCCCCCCn1c(=O)c2cc3c(=O)n(CCn4c(=O)c5cc6c(=O)n(CCCCCCCCCCCC)c(=O)c6cc5c4=O)c(=O)c3cc2c1=O
• InChI: InChI=1S/C46H58N4O8/c1-3-5-7-9-11-13-15-17-19-21-23-47-39(51)31-27-35-36(28-32(31)40(47)52)44(56)49(43(35)55)25-26-50-45(57)37-29-33-34(30-38(37)46(50)58)42(54)48(41(33)53)24-22-20-18-16-14-12-10-8-6-4-2/h27-30H,3-26H2,1-2H3
• InChIKey: VBDHJTFCOGAJAZ-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 156.28 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	794.99
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-dodecyl-2-[2-(6-dodecyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?

The IUPAC name of 6-dodecyl-2-[2-(6-dodecyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (CID 122674536) is 6-dodecyl-2-[2-(6-dodecyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

What is the SMILES notation for 6-dodecyl-2-[2-(6-dodecyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?

The canonical SMILES for 6-dodecyl-2-[2-(6-dodecyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is CCCCCCCCCCCCn1c(=O)c2cc3c(=O)n(CCn4c(=O)c5cc6c(=O)n(CCCCCCCCCCCC)c(=O)c6cc5c4=O)c(=O)c3cc2c1=O.

What is the InChIKey of 6-dodecyl-2-[2-(6-dodecyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?

The InChIKey is VBDHJTFCOGAJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H58N4O8/c1-3-5-7-9-11-13-15-17-19-21-23-47-39(51)31-27-35-36(28-32(31)40(47)52)44(56)49(43(35)55)25-26-50-45(57)37-29-33-34(30-38(37)46(50)58)42(54)48(41(33)53)24-22-20-18-16-14-12-10-8-6-4-2/h27-30H,3-26H2,1-2H3.

What are the key properties of 6-dodecyl-2-[2-(6-dodecyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?

6-dodecyl-2-[2-(6-dodecyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone has a molecular weight of 794.99 g/mol, XLogP of 6.68, 25 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-dodecyl-2-[2-(6-dodecyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 122674536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).