3-ethyl-3-[6-[4-[4-[2-[5-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]phenoxy]hexoxymethyl]oxetane

C51H62F6O6S2 — CID 101466936

About 3-ethyl-3-[6-[4-[4-[2-[5-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]phenoxy]hexoxymethyl]oxetane

3-ethyl-3-[6-[4-[4-[2-[5-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]phenoxy]hexoxymethyl]oxetane (PubChem CID 101466936) has the molecular formula C51H62F6O6S2 and a molecular weight of 949.17 g/mol. Its IUPAC name is 3-ethyl-3-[6-[4-[4-[2-[5-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]phenoxy]hexoxymethyl]oxetane.

Molecular Properties

• Compound Name: 3-ethyl-3-[6-[4-[4-[2-[5-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]phenoxy]hexoxymethyl]oxetane
• PubChem CID: 101466936
• Molecular Formula: C51H62F6O6S2
• Molecular Weight: 949.17 g/mol
• Exact Mass: 948.39
• IUPAC Name: 3-ethyl-3-[6-[4-[4-[2-[5-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]phenoxy]hexoxymethyl]oxetane
• SMILES: CCC1(COCCCCCCOc2ccc(-c3cc(C4=C(c5cc(-c6ccc(OCCCCCCOCC7(CC)COC7)cc6)sc5C)C(F)(F)C(F)(F)C4(F)F)c(C)s3)cc2)COC1
• InChI: InChI=1S/C51H62F6O6S2/c1-5-47(31-60-32-47)29-58-23-11-7-9-13-25-62-39-19-15-37(16-20-39)43-27-41(35(3)64-43)45-46(50(54,55)51(56,57)49(45,52)53)42-28-44(65-36(42)4)38-17-21-40(22-18-38)63-26-14-10-8-12-24-59-30-48(6-2)33-61-34-48/h15-22,27-28H,5-14,23-26,29-34H2,1-4H3
• InChIKey: BWYIZCHZJJGEIR-UHFFFAOYSA-N
• XLogP: 14.36
• TPSA: 55.38 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 26
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	949.17
LogP ≤ 5	14.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-[6-[4-[4-[2-[5-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]phenoxy]hexoxymethyl]oxetane?

The IUPAC name of 3-ethyl-3-[6-[4-[4-[2-[5-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]phenoxy]hexoxymethyl]oxetane (CID 101466936) is 3-ethyl-3-[6-[4-[4-[2-[5-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]phenoxy]hexoxymethyl]oxetane.

What is the SMILES notation for 3-ethyl-3-[6-[4-[4-[2-[5-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]phenoxy]hexoxymethyl]oxetane?

The canonical SMILES for 3-ethyl-3-[6-[4-[4-[2-[5-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]phenoxy]hexoxymethyl]oxetane is CCC1(COCCCCCCOc2ccc(-c3cc(C4=C(c5cc(-c6ccc(OCCCCCCOCC7(CC)COC7)cc6)sc5C)C(F)(F)C(F)(F)C4(F)F)c(C)s3)cc2)COC1.

What is the InChIKey of 3-ethyl-3-[6-[4-[4-[2-[5-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]phenoxy]hexoxymethyl]oxetane?

The InChIKey is BWYIZCHZJJGEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H62F6O6S2/c1-5-47(31-60-32-47)29-58-23-11-7-9-13-25-62-39-19-15-37(16-20-39)43-27-41(35(3)64-43)45-46(50(54,55)51(56,57)49(45,52)53)42-28-44(65-36(42)4)38-17-21-40(22-18-38)63-26-14-10-8-12-24-59-30-48(6-2)33-61-34-48/h15-22,27-28H,5-14,23-26,29-34H2,1-4H3.

What are the key properties of 3-ethyl-3-[6-[4-[4-[2-[5-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]phenoxy]hexoxymethyl]oxetane?

3-ethyl-3-[6-[4-[4-[2-[5-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]phenoxy]hexoxymethyl]oxetane has a molecular weight of 949.17 g/mol, XLogP of 14.36, 26 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-3-[6-[4-[4-[2-[5-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]phenoxy]hexoxymethyl]oxetane is sourced from PubChem (CID 101466936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).