3-[3-[9-ethenyl-2-[7-[2-[(3-ethyloxetan-3-yl)methoxy]ethyl]pyren-1-yl]-7-(7-methylpyren-1-yl)fluoren-9-yl]propoxymethyl]-3-ethyloxetane

C65H60O4 — CID 118655247

About 3-[3-[9-ethenyl-2-[7-[2-[(3-ethyloxetan-3-yl)methoxy]ethyl]pyren-1-yl]-7-(7-methylpyren-1-yl)fluoren-9-yl]propoxymethyl]-3-ethyloxetane

3-[3-[9-ethenyl-2-[7-[2-[(3-ethyloxetan-3-yl)methoxy]ethyl]pyren-1-yl]-7-(7-methylpyren-1-yl)fluoren-9-yl]propoxymethyl]-3-ethyloxetane (PubChem CID 118655247) has the molecular formula C65H60O4 and a molecular weight of 905.19 g/mol. Its IUPAC name is 3-[3-[9-ethenyl-2-[7-[2-[(3-ethyloxetan-3-yl)methoxy]ethyl]pyren-1-yl]-7-(7-methylpyren-1-yl)fluoren-9-yl]propoxymethyl]-3-ethyloxetane.

Molecular Properties

• Compound Name: 3-[3-[9-ethenyl-2-[7-[2-[(3-ethyloxetan-3-yl)methoxy]ethyl]pyren-1-yl]-7-(7-methylpyren-1-yl)fluoren-9-yl]propoxymethyl]-3-ethyloxetane
• PubChem CID: 118655247
• Molecular Formula: C65H60O4
• Molecular Weight: 905.19 g/mol
• Exact Mass: 904.45
• IUPAC Name: 3-[3-[9-ethenyl-2-[7-[2-[(3-ethyloxetan-3-yl)methoxy]ethyl]pyren-1-yl]-7-(7-methylpyren-1-yl)fluoren-9-yl]propoxymethyl]-3-ethyloxetane
• SMILES: C=CC1(CCCOCC2(CC)COC2)c2cc(-c3ccc4ccc5cc(C)cc6ccc3c4c56)ccc2-c2ccc(-c3ccc4ccc5cc(CCOCC6(CC)COC6)cc6ccc3c4c56)cc21
• InChI: InChI=1S/C65H60O4/c1-5-63(37-68-38-63)35-66-27-8-26-65(7-3)57-33-45(51-19-13-43-9-11-47-29-41(4)30-48-17-23-55(51)61(43)59(47)48)15-21-53(57)54-22-16-46(34-58(54)65)52-20-14-44-10-12-49-31-42(25-28-67-36-64(6-2)39-69-40-64)32-50-18-24-56(52)62(44)60(49)50/h7,9-24,29-34H,3,5-6,8,25-28,35-40H2,1-2,4H3
• InChIKey: DAFYKOIJGAWVFK-UHFFFAOYSA-N
• XLogP: 15.79
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	905.19
LogP ≤ 5	15.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[9-ethenyl-2-[7-[2-[(3-ethyloxetan-3-yl)methoxy]ethyl]pyren-1-yl]-7-(7-methylpyren-1-yl)fluoren-9-yl]propoxymethyl]-3-ethyloxetane?

The IUPAC name of 3-[3-[9-ethenyl-2-[7-[2-[(3-ethyloxetan-3-yl)methoxy]ethyl]pyren-1-yl]-7-(7-methylpyren-1-yl)fluoren-9-yl]propoxymethyl]-3-ethyloxetane (CID 118655247) is 3-[3-[9-ethenyl-2-[7-[2-[(3-ethyloxetan-3-yl)methoxy]ethyl]pyren-1-yl]-7-(7-methylpyren-1-yl)fluoren-9-yl]propoxymethyl]-3-ethyloxetane.

What is the SMILES notation for 3-[3-[9-ethenyl-2-[7-[2-[(3-ethyloxetan-3-yl)methoxy]ethyl]pyren-1-yl]-7-(7-methylpyren-1-yl)fluoren-9-yl]propoxymethyl]-3-ethyloxetane?

The canonical SMILES for 3-[3-[9-ethenyl-2-[7-[2-[(3-ethyloxetan-3-yl)methoxy]ethyl]pyren-1-yl]-7-(7-methylpyren-1-yl)fluoren-9-yl]propoxymethyl]-3-ethyloxetane is C=CC1(CCCOCC2(CC)COC2)c2cc(-c3ccc4ccc5cc(C)cc6ccc3c4c56)ccc2-c2ccc(-c3ccc4ccc5cc(CCOCC6(CC)COC6)cc6ccc3c4c56)cc21.

What is the InChIKey of 3-[3-[9-ethenyl-2-[7-[2-[(3-ethyloxetan-3-yl)methoxy]ethyl]pyren-1-yl]-7-(7-methylpyren-1-yl)fluoren-9-yl]propoxymethyl]-3-ethyloxetane?

The InChIKey is DAFYKOIJGAWVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H60O4/c1-5-63(37-68-38-63)35-66-27-8-26-65(7-3)57-33-45(51-19-13-43-9-11-47-29-41(4)30-48-17-23-55(51)61(43)59(47)48)15-21-53(57)54-22-16-46(34-58(54)65)52-20-14-44-10-12-49-31-42(25-28-67-36-64(6-2)39-69-40-64)32-50-18-24-56(52)62(44)60(49)50/h7,9-24,29-34H,3,5-6,8,25-28,35-40H2,1-2,4H3.

What are the key properties of 3-[3-[9-ethenyl-2-[7-[2-[(3-ethyloxetan-3-yl)methoxy]ethyl]pyren-1-yl]-7-(7-methylpyren-1-yl)fluoren-9-yl]propoxymethyl]-3-ethyloxetane?

3-[3-[9-ethenyl-2-[7-[2-[(3-ethyloxetan-3-yl)methoxy]ethyl]pyren-1-yl]-7-(7-methylpyren-1-yl)fluoren-9-yl]propoxymethyl]-3-ethyloxetane has a molecular weight of 905.19 g/mol, XLogP of 15.79, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[9-ethenyl-2-[7-[2-[(3-ethyloxetan-3-yl)methoxy]ethyl]pyren-1-yl]-7-(7-methylpyren-1-yl)fluoren-9-yl]propoxymethyl]-3-ethyloxetane is sourced from PubChem (CID 118655247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).