2-[8-[2-[1-(2,5-dioxopyrrol-1-yl)octyl]-3,4-dimethylcyclohexyl]octyl]-5-[2-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-2,3-dimethylcyclohexyl]octyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione

C72H102N4O9 — CID 165019209

IUPAC2-[8-[2-[1-(2,5-dioxopyrrol-1-yl)octyl]-3,4-dimethylcyclohexyl]octyl]-5-[2-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-2,3-dimethylcyclohexyl]octyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
SMILESCCCCCCCC(C1C(CCCCCCCCN2C(=O)c3ccc(Oc4ccc5c(c4)C(=O)N(CCCCCCCCC4C(CCCCCCCCN6C(=O)C=CC6=O)CCC(C)C4C)C5=O)cc3C2=O)CCC(C)C1C)N1C(=O)C=CC1=O
InChIInChI=1S/C72H102N4O9/c1-6-7-8-15-25-32-63(76-66(79)43-44-67(76)80)68-53(5)51(3)34-36-55(68)30-23-17-10-13-20-27-46-74-69(81)59-39-37-56(48-61(59)71(74)83)85-57-38-40-60-62(49-57)72(84)75(70(60)82)47-28-21-14-11-18-24-31-58-52(4)50(2)33-35-54(58)29-22-16-9-12-19-26-45-73-64(77)41-42-65(73)78/h37-44,48-55,58,63,68H,6-36,45-47H2,1-5H3
InChIKeyHHKUHINVBAIRFH-UHFFFAOYSA-N
MW1167.63 g/mol
LogP16.04
Rot. Bonds37

About 2-[8-[2-[1-(2,5-dioxopyrrol-1-yl)octyl]-3,4-dimethylcyclohexyl]octyl]-5-[2-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-2,3-dimethylcyclohexyl]octyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione

2-[8-[2-[1-(2,5-dioxopyrrol-1-yl)octyl]-3,4-dimethylcyclohexyl]octyl]-5-[2-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-2,3-dimethylcyclohexyl]octyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione (PubChem CID 165019209) has the molecular formula C72H102N4O9 and a molecular weight of 1167.63 g/mol. Its IUPAC name is 2-[8-[2-[1-(2,5-dioxopyrrol-1-yl)octyl]-3,4-dimethylcyclohexyl]octyl]-5-[2-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-2,3-dimethylcyclohexyl]octyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione.

Molecular Properties

Compound Name2-[8-[2-[1-(2,5-dioxopyrrol-1-yl)octyl]-3,4-dimethylcyclohexyl]octyl]-5-[2-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-2,3-dimethylcyclohexyl]octyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
PubChem CID165019209
Molecular FormulaC72H102N4O9
Molecular Weight1167.63 g/mol
Exact Mass1166.76
IUPAC Name2-[8-[2-[1-(2,5-dioxopyrrol-1-yl)octyl]-3,4-dimethylcyclohexyl]octyl]-5-[2-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-2,3-dimethylcyclohexyl]octyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
SMILESCCCCCCCC(C1C(CCCCCCCCN2C(=O)c3ccc(Oc4ccc5c(c4)C(=O)N(CCCCCCCCC4C(CCCCCCCCN6C(=O)C=CC6=O)CCC(C)C4C)C5=O)cc3C2=O)CCC(C)C1C)N1C(=O)C=CC1=O
InChIInChI=1S/C72H102N4O9/c1-6-7-8-15-25-32-63(76-66(79)43-44-67(76)80)68-53(5)51(3)34-36-55(68)30-23-17-10-13-20-27-46-74-69(81)59-39-37-56(48-61(59)71(74)83)85-57-38-40-60-62(49-57)72(84)75(70(60)82)47-28-21-14-11-18-24-31-58-52(4)50(2)33-35-54(58)29-22-16-9-12-19-26-45-73-64(77)41-42-65(73)78/h37-44,48-55,58,63,68H,6-36,45-47H2,1-5H3
InChIKeyHHKUHINVBAIRFH-UHFFFAOYSA-N
XLogP16.04
TPSA158.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds37
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001167.63
LogP ≤ 516.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[8-[2-[1-(2,5-dioxopyrrol-1-yl)octyl]-3,4-dimethylcyclohexyl]octyl]-5-[2-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-2,3-dimethylcyclohexyl]octyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione with MolForge

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Related Compounds

5,5'-((1-Methylethylidene)bis(4,1-phenyleneoxy))bis(2-methyl-1H-isoindole-1,3(2H)-dione)
CID 108586
1H-Isoindole-1,3(2H)-dione, 5,5'-oxybis[2-methyl-
CID 119652
1H-Isoindole-1,3(2H)-dione, 5,5'-[[1,1'-biphenyl]-4,4'-diylbis(oxy)]bis[2-methyl-
CID 6454553
2-(3-Hydroxypropyl)-5-[2-(3-hydroxypropyl)-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
CID 1803566
2-(2-(1-Benzylpiperidin-4-yl)ethyl)-5-methoxyisoindoline-1,3-dione
CID 10474803
2-{5-[2-(Carboxymethyl)-1,3-dioxobenzo[c]azolin-5-yloxy]-1,3-dioxobenzo[c]azol in-2-yl}acetic acid
CID 3147210
2-Methyl-5-phenoxyisoindole-1,3-dione
CID 821556
2-(4-Hydroxybutyl)-5-{[2-(4-hydroxybutyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-5-YL]oxy}-2,3-dihydro-1H-isoindole-1,3-dione
CID 652420
3-{5-[2-(2-Carboxy-ethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yloxy]-1,3-dioxo-1,3-dihydro-isoindol-2-yl}-propionic acid
CID 3130477
2-cyclopentyl-5-[(3-phenylphenyl)methoxy]-3H-isoindol-1-one
CID 53390601
5-(4-methylphenoxy)-2-(tetrahydro-2-furanylmethyl)-1H-isoindole-1,3(2H)-dione
CID 2935441
1H-Isoindole-1,3(2H)-dione, 5,5'-oxybis[2-(2-hydroxyethyl)-
CID 1160301

Frequently Asked Questions

What is the IUPAC name of 2-[8-[2-[1-(2,5-dioxopyrrol-1-yl)octyl]-3,4-dimethylcyclohexyl]octyl]-5-[2-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-2,3-dimethylcyclohexyl]octyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione?
The IUPAC name of 2-[8-[2-[1-(2,5-dioxopyrrol-1-yl)octyl]-3,4-dimethylcyclohexyl]octyl]-5-[2-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-2,3-dimethylcyclohexyl]octyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione (CID 165019209) is 2-[8-[2-[1-(2,5-dioxopyrrol-1-yl)octyl]-3,4-dimethylcyclohexyl]octyl]-5-[2-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-2,3-dimethylcyclohexyl]octyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione.
What is the SMILES notation for 2-[8-[2-[1-(2,5-dioxopyrrol-1-yl)octyl]-3,4-dimethylcyclohexyl]octyl]-5-[2-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-2,3-dimethylcyclohexyl]octyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione?
The canonical SMILES for 2-[8-[2-[1-(2,5-dioxopyrrol-1-yl)octyl]-3,4-dimethylcyclohexyl]octyl]-5-[2-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-2,3-dimethylcyclohexyl]octyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione is CCCCCCCC(C1C(CCCCCCCCN2C(=O)c3ccc(Oc4ccc5c(c4)C(=O)N(CCCCCCCCC4C(CCCCCCCCN6C(=O)C=CC6=O)CCC(C)C4C)C5=O)cc3C2=O)CCC(C)C1C)N1C(=O)C=CC1=O.
What is the InChIKey of 2-[8-[2-[1-(2,5-dioxopyrrol-1-yl)octyl]-3,4-dimethylcyclohexyl]octyl]-5-[2-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-2,3-dimethylcyclohexyl]octyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione?
The InChIKey is HHKUHINVBAIRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H102N4O9/c1-6-7-8-15-25-32-63(76-66(79)43-44-67(76)80)68-53(5)51(3)34-36-55(68)30-23-17-10-13-20-27-46-74-69(81)59-39-37-56(48-61(59)71(74)83)85-57-38-40-60-62(49-57)72(84)75(70(60)82)47-28-21-14-11-18-24-31-58-52(4)50(2)33-35-54(58)29-22-16-9-12-19-26-45-73-64(77)41-42-65(73)78/h37-44,48-55,58,63,68H,6-36,45-47H2,1-5H3.
What are the key properties of 2-[8-[2-[1-(2,5-dioxopyrrol-1-yl)octyl]-3,4-dimethylcyclohexyl]octyl]-5-[2-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-2,3-dimethylcyclohexyl]octyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione?
2-[8-[2-[1-(2,5-dioxopyrrol-1-yl)octyl]-3,4-dimethylcyclohexyl]octyl]-5-[2-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-2,3-dimethylcyclohexyl]octyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione has a molecular weight of 1167.63 g/mol, XLogP of 16.04, 37 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[2-[1-(2,5-dioxopyrrol-1-yl)octyl]-3,4-dimethylcyclohexyl]octyl]-5-[2-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-2,3-dimethylcyclohexyl]octyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione is sourced from PubChem (CID 165019209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).