5-[4-[2-[4-[2-[8-(3-hexyl-2,6-dioctylcyclohexyl)octyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-methylisoindole-1,3-dione

C68H94N2O6 — CID 164805823

About 5-[4-[2-[4-[2-[8-(3-hexyl-2,6-dioctylcyclohexyl)octyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-methylisoindole-1,3-dione

5-[4-[2-[4-[2-[8-(3-hexyl-2,6-dioctylcyclohexyl)octyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-methylisoindole-1,3-dione (PubChem CID 164805823) has the molecular formula C68H94N2O6 and a molecular weight of 1035.51 g/mol. Its IUPAC name is 5-[4-[2-[4-[2-[8-(3-hexyl-2,6-dioctylcyclohexyl)octyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-methylisoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[4-[2-[4-[2-[8-(3-hexyl-2,6-dioctylcyclohexyl)octyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-methylisoindole-1,3-dione
• PubChem CID: 164805823
• Molecular Formula: C68H94N2O6
• Molecular Weight: 1035.51 g/mol
• Exact Mass: 1034.71
• IUPAC Name: 5-[4-[2-[4-[2-[8-(3-hexyl-2,6-dioctylcyclohexyl)octyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-methylisoindole-1,3-dione
• SMILES: CCCCCCCCC1CCC(CCCCCC)C(CCCCCCCC)C1CCCCCCCCN1C(=O)c2ccc(Oc3ccc(C(C)(C)c4ccc(Oc5ccc6c(c5)C(=O)N(C)C6=O)cc4)cc3)cc2C1=O
• InChI: InChI=1S/C68H94N2O6/c1-7-10-13-16-20-25-30-51-34-33-50(29-24-15-12-9-3)58(31-26-21-17-14-11-8-2)59(51)32-27-22-18-19-23-28-47-70-66(73)61-46-44-57(49-63(61)67(70)74)76-55-41-37-53(38-42-55)68(4,5)52-35-39-54(40-36-52)75-56-43-45-60-62(48-56)65(72)69(6)64(60)71/h35-46,48-51,58-59H,7-34,47H2,1-6H3
• InChIKey: XVNWNSYGXSGXCU-UHFFFAOYSA-N
• XLogP: 18.88
• TPSA: 93.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 34
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1035.51
LogP ≤ 5	18.88
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'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[4-[2-[8-(3-hexyl-2,6-dioctylcyclohexyl)octyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-methylisoindole-1,3-dione?

The IUPAC name of 5-[4-[2-[4-[2-[8-(3-hexyl-2,6-dioctylcyclohexyl)octyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-methylisoindole-1,3-dione (CID 164805823) is 5-[4-[2-[4-[2-[8-(3-hexyl-2,6-dioctylcyclohexyl)octyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-methylisoindole-1,3-dione.

What is the SMILES notation for 5-[4-[2-[4-[2-[8-(3-hexyl-2,6-dioctylcyclohexyl)octyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-methylisoindole-1,3-dione?

The canonical SMILES for 5-[4-[2-[4-[2-[8-(3-hexyl-2,6-dioctylcyclohexyl)octyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-methylisoindole-1,3-dione is CCCCCCCCC1CCC(CCCCCC)C(CCCCCCCC)C1CCCCCCCCN1C(=O)c2ccc(Oc3ccc(C(C)(C)c4ccc(Oc5ccc6c(c5)C(=O)N(C)C6=O)cc4)cc3)cc2C1=O.

What is the InChIKey of 5-[4-[2-[4-[2-[8-(3-hexyl-2,6-dioctylcyclohexyl)octyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-methylisoindole-1,3-dione?

The InChIKey is XVNWNSYGXSGXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H94N2O6/c1-7-10-13-16-20-25-30-51-34-33-50(29-24-15-12-9-3)58(31-26-21-17-14-11-8-2)59(51)32-27-22-18-19-23-28-47-70-66(73)61-46-44-57(49-63(61)67(70)74)76-55-41-37-53(38-42-55)68(4,5)52-35-39-54(40-36-52)75-56-43-45-60-62(48-56)65(72)69(6)64(60)71/h35-46,48-51,58-59H,7-34,47H2,1-6H3.

What are the key properties of 5-[4-[2-[4-[2-[8-(3-hexyl-2,6-dioctylcyclohexyl)octyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-methylisoindole-1,3-dione?

5-[4-[2-[4-[2-[8-(3-hexyl-2,6-dioctylcyclohexyl)octyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-methylisoindole-1,3-dione has a molecular weight of 1035.51 g/mol, XLogP of 18.88, 34 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[2-[4-[2-[8-(3-hexyl-2,6-dioctylcyclohexyl)octyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-methylisoindole-1,3-dione is sourced from PubChem (CID 164805823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).