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

C64H63F3O4 — CID 129041399

IUPAC3-[3-[2-[7-(7-tert-butylpyren-1-yl)-9-methyl-9-(trifluoromethyl)fluoren-2-yl]-9-[(3-ethyloxetan-3-yl)methoxymethyl]fluoren-9-yl]propoxymethyl]-3-ethyloxetane
SMILESCCC1(COCCCC2(COCC3(CC)COC3)c3ccccc3-c3ccc(-c4ccc5c(c4)C(C)(C(F)(F)F)c4cc(-c6ccc7ccc8cc(C(C)(C)C)cc9ccc6c7c89)ccc4-5)cc32)COC1
InChIInChI=1S/C64H63F3O4/c1-7-61(34-69-35-61)33-68-27-11-26-63(39-71-38-62(8-2)36-70-37-62)53-13-10-9-12-48(53)51-23-18-42(31-56(51)63)41-17-22-49-50-24-19-43(32-55(50)60(6,54(49)30-41)64(65,66)67)47-21-16-40-14-15-44-28-46(59(3,4)5)29-45-20-25-52(47)58(40)57(44)45/h9-10,12-25,28-32H,7-8,11,26-27,33-39H2,1-6H3
InChIKeyMXIYCEZSJIDHBF-UHFFFAOYSA-N
MW953.20 g/mol
LogP16.00
Rot. Bonds14

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

3-[3-[2-[7-(7-tert-butylpyren-1-yl)-9-methyl-9-(trifluoromethyl)fluoren-2-yl]-9-[(3-ethyloxetan-3-yl)methoxymethyl]fluoren-9-yl]propoxymethyl]-3-ethyloxetane (PubChem CID 129041399) has the molecular formula C64H63F3O4 and a molecular weight of 953.20 g/mol. Its IUPAC name is 3-[3-[2-[7-(7-tert-butylpyren-1-yl)-9-methyl-9-(trifluoromethyl)fluoren-2-yl]-9-[(3-ethyloxetan-3-yl)methoxymethyl]fluoren-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-[(3-ethyloxetan-3-yl)methoxymethyl]fluoren-9-yl]propoxymethyl]-3-ethyloxetane
PubChem CID129041399
Molecular FormulaC64H63F3O4
Molecular Weight953.20 g/mol
Exact Mass952.47
IUPAC Name3-[3-[2-[7-(7-tert-butylpyren-1-yl)-9-methyl-9-(trifluoromethyl)fluoren-2-yl]-9-[(3-ethyloxetan-3-yl)methoxymethyl]fluoren-9-yl]propoxymethyl]-3-ethyloxetane
SMILESCCC1(COCCCC2(COCC3(CC)COC3)c3ccccc3-c3ccc(-c4ccc5c(c4)C(C)(C(F)(F)F)c4cc(-c6ccc7ccc8cc(C(C)(C)C)cc9ccc6c7c89)ccc4-5)cc32)COC1
InChIInChI=1S/C64H63F3O4/c1-7-61(34-69-35-61)33-68-27-11-26-63(39-71-38-62(8-2)36-70-37-62)53-13-10-9-12-48(53)51-23-18-42(31-56(51)63)41-17-22-49-50-24-19-43(32-55(50)60(6,54(49)30-41)64(65,66)67)47-21-16-40-14-15-44-28-46(59(3,4)5)29-45-20-25-52(47)58(40)57(44)45/h9-10,12-25,28-32H,7-8,11,26-27,33-39H2,1-6H3
InChIKeyMXIYCEZSJIDHBF-UHFFFAOYSA-N
XLogP16.00
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500953.20
LogP ≤ 516.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[(3-ethyloxetan-3-yl)methoxymethyl]fluoren-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-[(3-ethyloxetan-3-yl)methoxymethyl]fluoren-9-yl]propoxymethyl]-3-ethyloxetane (CID 129041399) is 3-[3-[2-[7-(7-tert-butylpyren-1-yl)-9-methyl-9-(trifluoromethyl)fluoren-2-yl]-9-[(3-ethyloxetan-3-yl)methoxymethyl]fluoren-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-[(3-ethyloxetan-3-yl)methoxymethyl]fluoren-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-[(3-ethyloxetan-3-yl)methoxymethyl]fluoren-9-yl]propoxymethyl]-3-ethyloxetane is CCC1(COCCCC2(COCC3(CC)COC3)c3ccccc3-c3ccc(-c4ccc5c(c4)C(C)(C(F)(F)F)c4cc(-c6ccc7ccc8cc(C(C)(C)C)cc9ccc6c7c89)ccc4-5)cc32)COC1.
What is the InChIKey of 3-[3-[2-[7-(7-tert-butylpyren-1-yl)-9-methyl-9-(trifluoromethyl)fluoren-2-yl]-9-[(3-ethyloxetan-3-yl)methoxymethyl]fluoren-9-yl]propoxymethyl]-3-ethyloxetane?
The InChIKey is MXIYCEZSJIDHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H63F3O4/c1-7-61(34-69-35-61)33-68-27-11-26-63(39-71-38-62(8-2)36-70-37-62)53-13-10-9-12-48(53)51-23-18-42(31-56(51)63)41-17-22-49-50-24-19-43(32-55(50)60(6,54(49)30-41)64(65,66)67)47-21-16-40-14-15-44-28-46(59(3,4)5)29-45-20-25-52(47)58(40)57(44)45/h9-10,12-25,28-32H,7-8,11,26-27,33-39H2,1-6H3.
What are the key properties of 3-[3-[2-[7-(7-tert-butylpyren-1-yl)-9-methyl-9-(trifluoromethyl)fluoren-2-yl]-9-[(3-ethyloxetan-3-yl)methoxymethyl]fluoren-9-yl]propoxymethyl]-3-ethyloxetane?
3-[3-[2-[7-(7-tert-butylpyren-1-yl)-9-methyl-9-(trifluoromethyl)fluoren-2-yl]-9-[(3-ethyloxetan-3-yl)methoxymethyl]fluoren-9-yl]propoxymethyl]-3-ethyloxetane has a molecular weight of 953.20 g/mol, XLogP of 16.00, 14 rotatable bonds, 0 hydrogen bond donors, and 4 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-[(3-ethyloxetan-3-yl)methoxymethyl]fluoren-9-yl]propoxymethyl]-3-ethyloxetane is sourced from PubChem (CID 129041399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).