6-[8-[2-[7-(2,5-dioxopyrrol-1-yl)heptyl]-4-hexyl-3-octylcyclohexyl]octyl]-2-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

C89H144N4O8 — CID 153452394

IUPAC6-[8-[2-[7-(2,5-dioxopyrrol-1-yl)heptyl]-4-hexyl-3-octylcyclohexyl]octyl]-2-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCCCCCCCCC1C(CCCCCC)CCC(CCCCCCCCN2C(=O)C=CC2=O)C1CCCCCCCCn1c(=O)c2cc3c(=O)n(CCCCCCCCC4CCC(CCCCCC)C(CCCCCCCC)C4CCCCCCCN4C(=O)C=CC4=O)c(=O)c3cc2c1=O
InChIInChI=1S/C89H144N4O8/c1-5-9-13-17-28-40-52-74-70(48-36-15-11-7-3)56-58-72(50-38-26-19-22-32-44-64-90-82(94)60-61-83(90)95)76(74)54-42-30-21-24-34-47-67-93-88(100)80-68-78-79(69-81(80)89(93)101)87(99)92(86(78)98)66-46-33-23-20-27-39-51-73-59-57-71(49-37-16-12-8-4)75(53-41-29-18-14-10-6-2)77(73)55-43-31-25-35-45-65-91-84(96)62-63-85(91)97/h60-63,68-77H,5-59,64-67H2,1-4H3
InChIKeyDXNKAVVNGRRYGL-UHFFFAOYSA-N
MW1398.15 g/mol
LogP22.25
Rot. Bonds59

About 6-[8-[2-[7-(2,5-dioxopyrrol-1-yl)heptyl]-4-hexyl-3-octylcyclohexyl]octyl]-2-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

6-[8-[2-[7-(2,5-dioxopyrrol-1-yl)heptyl]-4-hexyl-3-octylcyclohexyl]octyl]-2-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (PubChem CID 153452394) has the molecular formula C89H144N4O8 and a molecular weight of 1398.15 g/mol. Its IUPAC name is 6-[8-[2-[7-(2,5-dioxopyrrol-1-yl)heptyl]-4-hexyl-3-octylcyclohexyl]octyl]-2-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

Molecular Properties

Compound Name6-[8-[2-[7-(2,5-dioxopyrrol-1-yl)heptyl]-4-hexyl-3-octylcyclohexyl]octyl]-2-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
PubChem CID153452394
Molecular FormulaC89H144N4O8
Molecular Weight1398.15 g/mol
Exact Mass1397.10
IUPAC Name6-[8-[2-[7-(2,5-dioxopyrrol-1-yl)heptyl]-4-hexyl-3-octylcyclohexyl]octyl]-2-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCCCCCCCCC1C(CCCCCC)CCC(CCCCCCCCN2C(=O)C=CC2=O)C1CCCCCCCCn1c(=O)c2cc3c(=O)n(CCCCCCCCC4CCC(CCCCCC)C(CCCCCCCC)C4CCCCCCCN4C(=O)C=CC4=O)c(=O)c3cc2c1=O
InChIInChI=1S/C89H144N4O8/c1-5-9-13-17-28-40-52-74-70(48-36-15-11-7-3)56-58-72(50-38-26-19-22-32-44-64-90-82(94)60-61-83(90)95)76(74)54-42-30-21-24-34-47-67-93-88(100)80-68-78-79(69-81(80)89(93)101)87(99)92(86(78)98)66-46-33-23-20-27-39-51-73-59-57-71(49-37-16-12-8-4)75(53-41-29-18-14-10-6-2)77(73)55-43-31-25-35-45-65-91-84(96)62-63-85(91)97/h60-63,68-77H,5-59,64-67H2,1-4H3
InChIKeyDXNKAVVNGRRYGL-UHFFFAOYSA-N
XLogP22.25
TPSA152.90 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds59
Heavy Atoms101
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001398.15
LogP ≤ 522.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 6-[8-[2-[7-(2,5-dioxopyrrol-1-yl)heptyl]-4-hexyl-3-octylcyclohexyl]octyl]-2-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone with MolForge

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Related Compounds

1-[7-[2-[7-(2,5-dioxopyrrol-1-yl)heptyl]-4-heptyl-3-nonylcyclohexyl]heptyl]pyrrole-2,5-dione
CID 164776468
1-[8-[2-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-4-octylcyclohexyl]octyl]pyrrole-2,5-dione
CID 170380794
2-[[8-[[6-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-4-hexyl-5-octylcyclohex-3-en-1-yl]octyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]methyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl]-6-[6-[2-[8-(2,5-dioxopyrrol-1-yl)octyl]-4-hexyl-3-octylcyclohexyl]hexyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 155625929
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
N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-N-[8-(3-hexyl-6-methyl-2-octylcyclohexyl)octyl]acetamide
CID 123823165
N-butyl-N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dioxopyrrolidin-3-yl]acetamide
CID 58319804
1-hexadecylpyrrole-2,5-dione
CID 4526314
N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-N-[8-(3-hexyl-6-methyl-2-octylcyclohexyl)octyl]benzamide
CID 123292058
N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dioxopyrrolidin-3-yl]-N-hexylbenzamide
CID 118919564
N-[6-[acetyl-(2,5-dihydroxy-1-methylpyrrol-3-yl)amino]-3,5,5-trimethylhexyl]-N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]acetamide
CID 123856419
6-octylfuro[3,4-f]isoindole-1,3,5,7-tetrone
CID 11404713
2-[8-[3-(8,9-dimethyldecyl)-5-hexyl-4-octylcyclohexyl]octyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 139314617

Frequently Asked Questions

What is the IUPAC name of 6-[8-[2-[7-(2,5-dioxopyrrol-1-yl)heptyl]-4-hexyl-3-octylcyclohexyl]octyl]-2-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The IUPAC name of 6-[8-[2-[7-(2,5-dioxopyrrol-1-yl)heptyl]-4-hexyl-3-octylcyclohexyl]octyl]-2-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (CID 153452394) is 6-[8-[2-[7-(2,5-dioxopyrrol-1-yl)heptyl]-4-hexyl-3-octylcyclohexyl]octyl]-2-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.
What is the SMILES notation for 6-[8-[2-[7-(2,5-dioxopyrrol-1-yl)heptyl]-4-hexyl-3-octylcyclohexyl]octyl]-2-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The canonical SMILES for 6-[8-[2-[7-(2,5-dioxopyrrol-1-yl)heptyl]-4-hexyl-3-octylcyclohexyl]octyl]-2-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is CCCCCCCCC1C(CCCCCC)CCC(CCCCCCCCN2C(=O)C=CC2=O)C1CCCCCCCCn1c(=O)c2cc3c(=O)n(CCCCCCCCC4CCC(CCCCCC)C(CCCCCCCC)C4CCCCCCCN4C(=O)C=CC4=O)c(=O)c3cc2c1=O.
What is the InChIKey of 6-[8-[2-[7-(2,5-dioxopyrrol-1-yl)heptyl]-4-hexyl-3-octylcyclohexyl]octyl]-2-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The InChIKey is DXNKAVVNGRRYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C89H144N4O8/c1-5-9-13-17-28-40-52-74-70(48-36-15-11-7-3)56-58-72(50-38-26-19-22-32-44-64-90-82(94)60-61-83(90)95)76(74)54-42-30-21-24-34-47-67-93-88(100)80-68-78-79(69-81(80)89(93)101)87(99)92(86(78)98)66-46-33-23-20-27-39-51-73-59-57-71(49-37-16-12-8-4)75(53-41-29-18-14-10-6-2)77(73)55-43-31-25-35-45-65-91-84(96)62-63-85(91)97/h60-63,68-77H,5-59,64-67H2,1-4H3.
What are the key properties of 6-[8-[2-[7-(2,5-dioxopyrrol-1-yl)heptyl]-4-hexyl-3-octylcyclohexyl]octyl]-2-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
6-[8-[2-[7-(2,5-dioxopyrrol-1-yl)heptyl]-4-hexyl-3-octylcyclohexyl]octyl]-2-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone has a molecular weight of 1398.15 g/mol, XLogP of 22.25, 59 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[8-[2-[7-(2,5-dioxopyrrol-1-yl)heptyl]-4-hexyl-3-octylcyclohexyl]octyl]-2-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 153452394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).