2-[8-[3-(8,9-dimethyldecyl)-5-hexyl-4-octylcyclohexyl]octyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

C50H82N2O4 — CID 139314617

About 2-[8-[3-(8,9-dimethyldecyl)-5-hexyl-4-octylcyclohexyl]octyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

2-[8-[3-(8,9-dimethyldecyl)-5-hexyl-4-octylcyclohexyl]octyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (PubChem CID 139314617) has the molecular formula C50H82N2O4 and a molecular weight of 775.22 g/mol. Its IUPAC name is 2-[8-[3-(8,9-dimethyldecyl)-5-hexyl-4-octylcyclohexyl]octyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

Molecular Properties

• Compound Name: 2-[8-[3-(8,9-dimethyldecyl)-5-hexyl-4-octylcyclohexyl]octyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
• PubChem CID: 139314617
• Molecular Formula: C50H82N2O4
• Molecular Weight: 775.22 g/mol
• Exact Mass: 774.63
• IUPAC Name: 2-[8-[3-(8,9-dimethyldecyl)-5-hexyl-4-octylcyclohexyl]octyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
• SMILES: CCCCCCCCC1C(CCCCCC)CC(CCCCCCCCn2c(=O)c3cc4c(=O)[nH]c(=O)c4cc3c2=O)CC1CCCCCCCC(C)C(C)C
• InChI: InChI=1S/C50H82N2O4/c1-6-8-10-12-19-25-31-42-40(29-23-11-9-7-2)33-39(34-41(42)30-24-18-15-16-21-27-38(5)37(3)4)28-22-17-13-14-20-26-32-52-49(55)45-35-43-44(36-46(45)50(52)56)48(54)51-47(43)53/h35-42H,6-34H2,1-5H3,(H,51,53,54)
• InChIKey: VSMVPNQZZXKQDS-UHFFFAOYSA-N
• XLogP: 13.17
• TPSA: 89.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 30
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.22
LogP ≤ 5	13.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[8-[3-(8,9-dimethyldecyl)-5-hexyl-4-octylcyclohexyl]octyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?

The IUPAC name of 2-[8-[3-(8,9-dimethyldecyl)-5-hexyl-4-octylcyclohexyl]octyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (CID 139314617) is 2-[8-[3-(8,9-dimethyldecyl)-5-hexyl-4-octylcyclohexyl]octyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

What is the SMILES notation for 2-[8-[3-(8,9-dimethyldecyl)-5-hexyl-4-octylcyclohexyl]octyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?

The canonical SMILES for 2-[8-[3-(8,9-dimethyldecyl)-5-hexyl-4-octylcyclohexyl]octyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is CCCCCCCCC1C(CCCCCC)CC(CCCCCCCCn2c(=O)c3cc4c(=O)[nH]c(=O)c4cc3c2=O)CC1CCCCCCCC(C)C(C)C.

What is the InChIKey of 2-[8-[3-(8,9-dimethyldecyl)-5-hexyl-4-octylcyclohexyl]octyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?

The InChIKey is VSMVPNQZZXKQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H82N2O4/c1-6-8-10-12-19-25-31-42-40(29-23-11-9-7-2)33-39(34-41(42)30-24-18-15-16-21-27-38(5)37(3)4)28-22-17-13-14-20-26-32-52-49(55)45-35-43-44(36-46(45)50(52)56)48(54)51-47(43)53/h35-42H,6-34H2,1-5H3,(H,51,53,54).

What are the key properties of 2-[8-[3-(8,9-dimethyldecyl)-5-hexyl-4-octylcyclohexyl]octyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?

2-[8-[3-(8,9-dimethyldecyl)-5-hexyl-4-octylcyclohexyl]octyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone has a molecular weight of 775.22 g/mol, XLogP of 13.17, 30 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-[3-(8,9-dimethyldecyl)-5-hexyl-4-octylcyclohexyl]octyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 139314617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).