2-cyclohexyl-5-[(E)-2-[4-[(E)-2-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)ethenyl]-2,5-dioctoxyphenyl]ethenyl]isoindole-1,3-dione

C54H68N2O6 — CID 102181942

IUPAC2-cyclohexyl-5-[(E)-2-[4-[(E)-2-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)ethenyl]-2,5-dioctoxyphenyl]ethenyl]isoindole-1,3-dione
SMILESCCCCCCCCOc1cc(/C=C/c2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)c(OCCCCCCCC)cc1/C=C/c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O
InChIInChI=1S/C54H68N2O6/c1-3-5-7-9-11-19-33-61-49-37-42(30-26-40-28-32-46-48(36-40)54(60)56(52(46)58)44-23-17-14-18-24-44)50(62-34-20-12-10-8-6-4-2)38-41(49)29-25-39-27-31-45-47(35-39)53(59)55(51(45)57)43-21-15-13-16-22-43/h25-32,35-38,43-44H,3-24,33-34H2,1-2H3/b29-25+,30-26+
InChIKeyRABLTRBURWTVPH-XDHTVYJESA-N
MW841.15 g/mol
LogP13.36
Rot. Bonds22

About 2-cyclohexyl-5-[(E)-2-[4-[(E)-2-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)ethenyl]-2,5-dioctoxyphenyl]ethenyl]isoindole-1,3-dione

2-cyclohexyl-5-[(E)-2-[4-[(E)-2-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)ethenyl]-2,5-dioctoxyphenyl]ethenyl]isoindole-1,3-dione (PubChem CID 102181942) has the molecular formula C54H68N2O6 and a molecular weight of 841.15 g/mol. Its IUPAC name is 2-cyclohexyl-5-[(E)-2-[4-[(E)-2-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)ethenyl]-2,5-dioctoxyphenyl]ethenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-cyclohexyl-5-[(E)-2-[4-[(E)-2-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)ethenyl]-2,5-dioctoxyphenyl]ethenyl]isoindole-1,3-dione
PubChem CID102181942
Molecular FormulaC54H68N2O6
Molecular Weight841.15 g/mol
Exact Mass840.51
IUPAC Name2-cyclohexyl-5-[(E)-2-[4-[(E)-2-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)ethenyl]-2,5-dioctoxyphenyl]ethenyl]isoindole-1,3-dione
SMILESCCCCCCCCOc1cc(/C=C/c2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)c(OCCCCCCCC)cc1/C=C/c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O
InChIInChI=1S/C54H68N2O6/c1-3-5-7-9-11-19-33-61-49-37-42(30-26-40-28-32-46-48(36-40)54(60)56(52(46)58)44-23-17-14-18-24-44)50(62-34-20-12-10-8-6-4-2)38-41(49)29-25-39-27-31-45-47(35-39)53(59)55(51(45)57)43-21-15-13-16-22-43/h25-32,35-38,43-44H,3-24,33-34H2,1-2H3/b29-25+,30-26+
InChIKeyRABLTRBURWTVPH-XDHTVYJESA-N
XLogP13.36
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.15
LogP ≤ 513.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-cyclohexyl-5-[(E)-2-[4-[(E)-2-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)ethenyl]-2,5-dioctoxyphenyl]ethenyl]isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-5-[(E)-2-[4-[(E)-2-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)ethenyl]-2,5-dioctoxyphenyl]ethenyl]isoindole-1,3-dione?
The IUPAC name of 2-cyclohexyl-5-[(E)-2-[4-[(E)-2-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)ethenyl]-2,5-dioctoxyphenyl]ethenyl]isoindole-1,3-dione (CID 102181942) is 2-cyclohexyl-5-[(E)-2-[4-[(E)-2-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)ethenyl]-2,5-dioctoxyphenyl]ethenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-cyclohexyl-5-[(E)-2-[4-[(E)-2-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)ethenyl]-2,5-dioctoxyphenyl]ethenyl]isoindole-1,3-dione?
The canonical SMILES for 2-cyclohexyl-5-[(E)-2-[4-[(E)-2-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)ethenyl]-2,5-dioctoxyphenyl]ethenyl]isoindole-1,3-dione is CCCCCCCCOc1cc(/C=C/c2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)c(OCCCCCCCC)cc1/C=C/c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O.
What is the InChIKey of 2-cyclohexyl-5-[(E)-2-[4-[(E)-2-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)ethenyl]-2,5-dioctoxyphenyl]ethenyl]isoindole-1,3-dione?
The InChIKey is RABLTRBURWTVPH-XDHTVYJESA-N. The full InChI is InChI=1S/C54H68N2O6/c1-3-5-7-9-11-19-33-61-49-37-42(30-26-40-28-32-46-48(36-40)54(60)56(52(46)58)44-23-17-14-18-24-44)50(62-34-20-12-10-8-6-4-2)38-41(49)29-25-39-27-31-45-47(35-39)53(59)55(51(45)57)43-21-15-13-16-22-43/h25-32,35-38,43-44H,3-24,33-34H2,1-2H3/b29-25+,30-26+.
What are the key properties of 2-cyclohexyl-5-[(E)-2-[4-[(E)-2-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)ethenyl]-2,5-dioctoxyphenyl]ethenyl]isoindole-1,3-dione?
2-cyclohexyl-5-[(E)-2-[4-[(E)-2-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)ethenyl]-2,5-dioctoxyphenyl]ethenyl]isoindole-1,3-dione has a molecular weight of 841.15 g/mol, XLogP of 13.36, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-5-[(E)-2-[4-[(E)-2-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)ethenyl]-2,5-dioctoxyphenyl]ethenyl]isoindole-1,3-dione is sourced from PubChem (CID 102181942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).