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

C54H64N2O6 — CID 101405021

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

2-cyclohexyl-5-[2-[4-[2-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)ethynyl]-2,5-dioctoxyphenyl]ethynyl]isoindole-1,3-dione (PubChem CID 101405021) has the molecular formula C54H64N2O6 and a molecular weight of 837.11 g/mol. Its IUPAC name is 2-cyclohexyl-5-[2-[4-[2-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)ethynyl]-2,5-dioctoxyphenyl]ethynyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-cyclohexyl-5-[2-[4-[2-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)ethynyl]-2,5-dioctoxyphenyl]ethynyl]isoindole-1,3-dione
• PubChem CID: 101405021
• Molecular Formula: C54H64N2O6
• Molecular Weight: 837.11 g/mol
• Exact Mass: 836.48
• IUPAC Name: 2-cyclohexyl-5-[2-[4-[2-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)ethynyl]-2,5-dioctoxyphenyl]ethynyl]isoindole-1,3-dione
• SMILES: CCCCCCCCOc1cc(C#Cc2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)c(OCCCCCCCC)cc1C#Cc1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O
• InChI: InChI=1S/C54H64N2O6/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/h27-28,31-32,35-38,43-44H,3-24,33-34H2,1-2H3
• InChIKey: WCKOIWHUNAXOJA-UHFFFAOYSA-N
• XLogP: 11.82
• TPSA: 93.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.11
LogP ≤ 5	11.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-5-[2-[4-[2-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)ethynyl]-2,5-dioctoxyphenyl]ethynyl]isoindole-1,3-dione?

The IUPAC name of 2-cyclohexyl-5-[2-[4-[2-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)ethynyl]-2,5-dioctoxyphenyl]ethynyl]isoindole-1,3-dione (CID 101405021) is 2-cyclohexyl-5-[2-[4-[2-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)ethynyl]-2,5-dioctoxyphenyl]ethynyl]isoindole-1,3-dione.

What is the SMILES notation for 2-cyclohexyl-5-[2-[4-[2-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)ethynyl]-2,5-dioctoxyphenyl]ethynyl]isoindole-1,3-dione?

The canonical SMILES for 2-cyclohexyl-5-[2-[4-[2-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)ethynyl]-2,5-dioctoxyphenyl]ethynyl]isoindole-1,3-dione is CCCCCCCCOc1cc(C#Cc2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)c(OCCCCCCCC)cc1C#Cc1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O.

What is the InChIKey of 2-cyclohexyl-5-[2-[4-[2-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)ethynyl]-2,5-dioctoxyphenyl]ethynyl]isoindole-1,3-dione?

The InChIKey is WCKOIWHUNAXOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H64N2O6/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/h27-28,31-32,35-38,43-44H,3-24,33-34H2,1-2H3.

What are the key properties of 2-cyclohexyl-5-[2-[4-[2-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)ethynyl]-2,5-dioctoxyphenyl]ethynyl]isoindole-1,3-dione?

2-cyclohexyl-5-[2-[4-[2-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)ethynyl]-2,5-dioctoxyphenyl]ethynyl]isoindole-1,3-dione has a molecular weight of 837.11 g/mol, XLogP of 11.82, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexyl-5-[2-[4-[2-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)ethynyl]-2,5-dioctoxyphenyl]ethynyl]isoindole-1,3-dione is sourced from PubChem (CID 101405021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).