5-[4-[2-[4-[2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]-8-tricyclo[5.2.1.02,6]decanyl]methyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-[8-(4-hexyl-2-nonyl-3-octylcyclohexyl)octyl]isoindole-1,3-dione

C84H113N3O8 — CID 168727177

IUPAC5-[4-[2-[4-[2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]-8-tricyclo[5.2.1.02,6]decanyl]methyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-[8-(4-hexyl-2-nonyl-3-octylcyclohexyl)octyl]isoindole-1,3-dione
SMILESCCCCCCCCCC1C(CCCCCCCCN2C(=O)c3ccc(Oc4ccc(C(C)(C)c5ccc(Oc6ccc7c(c6)C(=O)N(CC6CC8CC6C6CC(CN9C(=O)C=CC9=O)CC86)C7=O)cc5)cc4)cc3C2=O)CCC(CCCCCC)C1CCCCCCCC
InChIInChI=1S/C84H113N3O8/c1-6-9-12-15-17-22-27-32-70-60(34-33-59(29-24-14-11-8-3)69(70)31-26-21-16-13-10-7-2)30-25-20-18-19-23-28-49-85-80(90)71-45-43-67(54-76(71)82(85)92)94-65-39-35-63(36-40-65)84(4,5)64-37-41-66(42-38-64)95-68-44-46-72-77(55-68)83(93)87(81(72)91)57-62-52-61-53-74(62)75-51-58(50-73(61)75)56-86-78(88)47-48-79(86)89/h35-48,54-55,58-62,69-70,73-75H,6-34,49-53,56-57H2,1-5H3
InChIKeyYCXKFFGVDKUGPM-UHFFFAOYSA-N
MW1292.84 g/mol
LogP20.86
Rot. Bonds39

About 5-[4-[2-[4-[2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]-8-tricyclo[5.2.1.02,6]decanyl]methyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-[8-(4-hexyl-2-nonyl-3-octylcyclohexyl)octyl]isoindole-1,3-dione

5-[4-[2-[4-[2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]-8-tricyclo[5.2.1.02,6]decanyl]methyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-[8-(4-hexyl-2-nonyl-3-octylcyclohexyl)octyl]isoindole-1,3-dione (PubChem CID 168727177) has the molecular formula C84H113N3O8 and a molecular weight of 1292.84 g/mol. Its IUPAC name is 5-[4-[2-[4-[2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]-8-tricyclo[5.2.1.02,6]decanyl]methyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-[8-(4-hexyl-2-nonyl-3-octylcyclohexyl)octyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-[4-[2-[4-[2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]-8-tricyclo[5.2.1.02,6]decanyl]methyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-[8-(4-hexyl-2-nonyl-3-octylcyclohexyl)octyl]isoindole-1,3-dione
PubChem CID168727177
Molecular FormulaC84H113N3O8
Molecular Weight1292.84 g/mol
Exact Mass1291.85
IUPAC Name5-[4-[2-[4-[2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]-8-tricyclo[5.2.1.02,6]decanyl]methyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-[8-(4-hexyl-2-nonyl-3-octylcyclohexyl)octyl]isoindole-1,3-dione
SMILESCCCCCCCCCC1C(CCCCCCCCN2C(=O)c3ccc(Oc4ccc(C(C)(C)c5ccc(Oc6ccc7c(c6)C(=O)N(CC6CC8CC6C6CC(CN9C(=O)C=CC9=O)CC86)C7=O)cc5)cc4)cc3C2=O)CCC(CCCCCC)C1CCCCCCCC
InChIInChI=1S/C84H113N3O8/c1-6-9-12-15-17-22-27-32-70-60(34-33-59(29-24-14-11-8-3)69(70)31-26-21-16-13-10-7-2)30-25-20-18-19-23-28-49-85-80(90)71-45-43-67(54-76(71)82(85)92)94-65-39-35-63(36-40-65)84(4,5)64-37-41-66(42-38-64)95-68-44-46-72-77(55-68)83(93)87(81(72)91)57-62-52-61-53-74(62)75-51-58(50-73(61)75)56-86-78(88)47-48-79(86)89/h35-48,54-55,58-62,69-70,73-75H,6-34,49-53,56-57H2,1-5H3
InChIKeyYCXKFFGVDKUGPM-UHFFFAOYSA-N
XLogP20.86
TPSA130.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds39
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001292.84
LogP ≤ 520.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[4-[2-[4-[2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]-8-tricyclo[5.2.1.02,6]decanyl]methyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-[8-(4-hexyl-2-nonyl-3-octylcyclohexyl)octyl]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[4-[2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]-8-tricyclo[5.2.1.02,6]decanyl]methyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-[8-(4-hexyl-2-nonyl-3-octylcyclohexyl)octyl]isoindole-1,3-dione?
The IUPAC name of 5-[4-[2-[4-[2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]-8-tricyclo[5.2.1.02,6]decanyl]methyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-[8-(4-hexyl-2-nonyl-3-octylcyclohexyl)octyl]isoindole-1,3-dione (CID 168727177) is 5-[4-[2-[4-[2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]-8-tricyclo[5.2.1.02,6]decanyl]methyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-[8-(4-hexyl-2-nonyl-3-octylcyclohexyl)octyl]isoindole-1,3-dione.
What is the SMILES notation for 5-[4-[2-[4-[2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]-8-tricyclo[5.2.1.02,6]decanyl]methyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-[8-(4-hexyl-2-nonyl-3-octylcyclohexyl)octyl]isoindole-1,3-dione?
The canonical SMILES for 5-[4-[2-[4-[2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]-8-tricyclo[5.2.1.02,6]decanyl]methyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-[8-(4-hexyl-2-nonyl-3-octylcyclohexyl)octyl]isoindole-1,3-dione is CCCCCCCCCC1C(CCCCCCCCN2C(=O)c3ccc(Oc4ccc(C(C)(C)c5ccc(Oc6ccc7c(c6)C(=O)N(CC6CC8CC6C6CC(CN9C(=O)C=CC9=O)CC86)C7=O)cc5)cc4)cc3C2=O)CCC(CCCCCC)C1CCCCCCCC.
What is the InChIKey of 5-[4-[2-[4-[2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]-8-tricyclo[5.2.1.02,6]decanyl]methyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-[8-(4-hexyl-2-nonyl-3-octylcyclohexyl)octyl]isoindole-1,3-dione?
The InChIKey is YCXKFFGVDKUGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H113N3O8/c1-6-9-12-15-17-22-27-32-70-60(34-33-59(29-24-14-11-8-3)69(70)31-26-21-16-13-10-7-2)30-25-20-18-19-23-28-49-85-80(90)71-45-43-67(54-76(71)82(85)92)94-65-39-35-63(36-40-65)84(4,5)64-37-41-66(42-38-64)95-68-44-46-72-77(55-68)83(93)87(81(72)91)57-62-52-61-53-74(62)75-51-58(50-73(61)75)56-86-78(88)47-48-79(86)89/h35-48,54-55,58-62,69-70,73-75H,6-34,49-53,56-57H2,1-5H3.
What are the key properties of 5-[4-[2-[4-[2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]-8-tricyclo[5.2.1.02,6]decanyl]methyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-[8-(4-hexyl-2-nonyl-3-octylcyclohexyl)octyl]isoindole-1,3-dione?
5-[4-[2-[4-[2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]-8-tricyclo[5.2.1.02,6]decanyl]methyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-[8-(4-hexyl-2-nonyl-3-octylcyclohexyl)octyl]isoindole-1,3-dione has a molecular weight of 1292.84 g/mol, XLogP of 20.86, 39 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[4-[2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]-8-tricyclo[5.2.1.02,6]decanyl]methyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-[8-(4-hexyl-2-nonyl-3-octylcyclohexyl)octyl]isoindole-1,3-dione is sourced from PubChem (CID 168727177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).