3-[3-[2-[7-(7-tert-butylpyren-1-yl)-9-methyl-9-(trifluoromethyl)fluoren-2-yl]-9-ethenylfluoren-9-yl]propoxymethyl]-3-ethyloxetane

C59H53F3O2 — CID 129056197

IUPAC3-[3-[2-[7-(7-tert-butylpyren-1-yl)-9-methyl-9-(trifluoromethyl)fluoren-2-yl]-9-ethenylfluoren-9-yl]propoxymethyl]-3-ethyloxetane
SMILESC=CC1(CCCOCC2(CC)COC2)c2ccccc2-c2ccc(-c3ccc4c(c3)C(C)(C(F)(F)F)c3cc(-c5ccc6ccc7cc(C(C)(C)C)cc8ccc5c6c78)ccc3-4)cc21
InChIInChI=1S/C59H53F3O2/c1-7-57(34-64-35-57)33-63-27-11-26-58(8-2)49-13-10-9-12-44(49)47-23-18-38(31-52(47)58)37-17-22-45-46-24-19-39(32-51(46)56(6,50(45)30-37)59(60,61)62)43-21-16-36-14-15-40-28-42(55(3,4)5)29-41-20-25-48(43)54(36)53(40)41/h8-10,12-25,28-32H,2,7,11,26-27,33-35H2,1,3-6H3
InChIKeyWSIIPJVVHPYXTH-UHFFFAOYSA-N
MW851.06 g/mol
LogP15.74
Rot. Bonds10

About 3-[3-[2-[7-(7-tert-butylpyren-1-yl)-9-methyl-9-(trifluoromethyl)fluoren-2-yl]-9-ethenylfluoren-9-yl]propoxymethyl]-3-ethyloxetane

3-[3-[2-[7-(7-tert-butylpyren-1-yl)-9-methyl-9-(trifluoromethyl)fluoren-2-yl]-9-ethenylfluoren-9-yl]propoxymethyl]-3-ethyloxetane (PubChem CID 129056197) has the molecular formula C59H53F3O2 and a molecular weight of 851.06 g/mol. Its IUPAC name is 3-[3-[2-[7-(7-tert-butylpyren-1-yl)-9-methyl-9-(trifluoromethyl)fluoren-2-yl]-9-ethenylfluoren-9-yl]propoxymethyl]-3-ethyloxetane.

Molecular Properties

Compound Name3-[3-[2-[7-(7-tert-butylpyren-1-yl)-9-methyl-9-(trifluoromethyl)fluoren-2-yl]-9-ethenylfluoren-9-yl]propoxymethyl]-3-ethyloxetane
PubChem CID129056197
Molecular FormulaC59H53F3O2
Molecular Weight851.06 g/mol
Exact Mass850.40
IUPAC Name3-[3-[2-[7-(7-tert-butylpyren-1-yl)-9-methyl-9-(trifluoromethyl)fluoren-2-yl]-9-ethenylfluoren-9-yl]propoxymethyl]-3-ethyloxetane
SMILESC=CC1(CCCOCC2(CC)COC2)c2ccccc2-c2ccc(-c3ccc4c(c3)C(C)(C(F)(F)F)c3cc(-c5ccc6ccc7cc(C(C)(C)C)cc8ccc5c6c78)ccc3-4)cc21
InChIInChI=1S/C59H53F3O2/c1-7-57(34-64-35-57)33-63-27-11-26-58(8-2)49-13-10-9-12-44(49)47-23-18-38(31-52(47)58)37-17-22-45-46-24-19-39(32-51(46)56(6,50(45)30-37)59(60,61)62)43-21-16-36-14-15-40-28-42(55(3,4)5)29-41-20-25-48(43)54(36)53(40)41/h8-10,12-25,28-32H,2,7,11,26-27,33-35H2,1,3-6H3
InChIKeyWSIIPJVVHPYXTH-UHFFFAOYSA-N
XLogP15.74
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.06
LogP ≤ 515.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[2-[7-(7-tert-butylpyren-1-yl)-9-methyl-9-(trifluoromethyl)fluoren-2-yl]-9-ethenylfluoren-9-yl]propoxymethyl]-3-ethyloxetane?
The IUPAC name of 3-[3-[2-[7-(7-tert-butylpyren-1-yl)-9-methyl-9-(trifluoromethyl)fluoren-2-yl]-9-ethenylfluoren-9-yl]propoxymethyl]-3-ethyloxetane (CID 129056197) is 3-[3-[2-[7-(7-tert-butylpyren-1-yl)-9-methyl-9-(trifluoromethyl)fluoren-2-yl]-9-ethenylfluoren-9-yl]propoxymethyl]-3-ethyloxetane.
What is the SMILES notation for 3-[3-[2-[7-(7-tert-butylpyren-1-yl)-9-methyl-9-(trifluoromethyl)fluoren-2-yl]-9-ethenylfluoren-9-yl]propoxymethyl]-3-ethyloxetane?
The canonical SMILES for 3-[3-[2-[7-(7-tert-butylpyren-1-yl)-9-methyl-9-(trifluoromethyl)fluoren-2-yl]-9-ethenylfluoren-9-yl]propoxymethyl]-3-ethyloxetane is C=CC1(CCCOCC2(CC)COC2)c2ccccc2-c2ccc(-c3ccc4c(c3)C(C)(C(F)(F)F)c3cc(-c5ccc6ccc7cc(C(C)(C)C)cc8ccc5c6c78)ccc3-4)cc21.
What is the InChIKey of 3-[3-[2-[7-(7-tert-butylpyren-1-yl)-9-methyl-9-(trifluoromethyl)fluoren-2-yl]-9-ethenylfluoren-9-yl]propoxymethyl]-3-ethyloxetane?
The InChIKey is WSIIPJVVHPYXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H53F3O2/c1-7-57(34-64-35-57)33-63-27-11-26-58(8-2)49-13-10-9-12-44(49)47-23-18-38(31-52(47)58)37-17-22-45-46-24-19-39(32-51(46)56(6,50(45)30-37)59(60,61)62)43-21-16-36-14-15-40-28-42(55(3,4)5)29-41-20-25-48(43)54(36)53(40)41/h8-10,12-25,28-32H,2,7,11,26-27,33-35H2,1,3-6H3.
What are the key properties of 3-[3-[2-[7-(7-tert-butylpyren-1-yl)-9-methyl-9-(trifluoromethyl)fluoren-2-yl]-9-ethenylfluoren-9-yl]propoxymethyl]-3-ethyloxetane?
3-[3-[2-[7-(7-tert-butylpyren-1-yl)-9-methyl-9-(trifluoromethyl)fluoren-2-yl]-9-ethenylfluoren-9-yl]propoxymethyl]-3-ethyloxetane has a molecular weight of 851.06 g/mol, XLogP of 15.74, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[7-(7-tert-butylpyren-1-yl)-9-methyl-9-(trifluoromethyl)fluoren-2-yl]-9-ethenylfluoren-9-yl]propoxymethyl]-3-ethyloxetane is sourced from PubChem (CID 129056197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).