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

IUPAC3-[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
SMILESC=CC1(CCCOCC2(CC)COC2)c2cc(-c3ccc4ccc5cc(C)cc6ccc3c4c56)ccc2-c2ccc(-c3ccc4ccc5cc(CCOCC6(CC)COC6)cc6ccc3c4c56)cc21
InChIInChI=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
InChIKeyDAFYKOIJGAWVFK-UHFFFAOYSA-N
MW905.19 g/mol
LogP15.79
Rot. Bonds16

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 Name3-[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 CID118655247
Molecular FormulaC65H60O4
Molecular Weight905.19 g/mol
Exact Mass904.45
IUPAC Name3-[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
SMILESC=CC1(CCCOCC2(CC)COC2)c2cc(-c3ccc4ccc5cc(C)cc6ccc3c4c56)ccc2-c2ccc(-c3ccc4ccc5cc(CCOCC6(CC)COC6)cc6ccc3c4c56)cc21
InChIInChI=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
InChIKeyDAFYKOIJGAWVFK-UHFFFAOYSA-N
XLogP15.79
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.19
LogP ≤ 515.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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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).