1-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]-4-methylbenzene;1-methoxy-4-[(4-methylphenyl)methyl]benzene;1-methoxy-4-(4-methylphenyl)sulfanylbenzene;(4-methoxyphenyl)-dimethyl-(4-methylphenyl)silane

C62H64F6O4SSi — CID 158797523

IUPAC1-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]-4-methylbenzene;1-methoxy-4-[(4-methylphenyl)methyl]benzene;1-methoxy-4-(4-methylphenyl)sulfanylbenzene;(4-methoxyphenyl)-dimethyl-(4-methylphenyl)silane
SMILESCOc1ccc(C(c2ccc(C)cc2)(C(F)(F)F)C(F)(F)F)cc1.COc1ccc(Cc2ccc(C)cc2)cc1.COc1ccc(Sc2ccc(C)cc2)cc1.COc1ccc([Si](C)(C)c2ccc(C)cc2)cc1
InChIInChI=1S/C17H14F6O.C16H20OSi.C15H16O.C14H14OS/c1-11-3-5-12(6-4-11)15(16(18,19)20,17(21,22)23)13-7-9-14(24-2)10-8-13;1-13-5-9-15(10-6-13)18(3,4)16-11-7-14(17-2)8-12-16;1-12-3-5-13(6-4-12)11-14-7-9-15(16-2)10-8-14;1-11-3-7-13(8-4-11)16-14-9-5-12(15-2)6-10-14/h3-10H,1-2H3;5-12H,1-4H3;3-10H,11H2,1-2H3;3-10H,1-2H3
InChIKeyITAWNGBMNBQTAX-UHFFFAOYSA-N
MW1047.33 g/mol
LogP15.99
Rot. Bonds12

About 1-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]-4-methylbenzene;1-methoxy-4-[(4-methylphenyl)methyl]benzene;1-methoxy-4-(4-methylphenyl)sulfanylbenzene;(4-methoxyphenyl)-dimethyl-(4-methylphenyl)silane

1-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]-4-methylbenzene;1-methoxy-4-[(4-methylphenyl)methyl]benzene;1-methoxy-4-(4-methylphenyl)sulfanylbenzene;(4-methoxyphenyl)-dimethyl-(4-methylphenyl)silane (PubChem CID 158797523) has the molecular formula C62H64F6O4SSi and a molecular weight of 1047.33 g/mol. Its IUPAC name is 1-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]-4-methylbenzene;1-methoxy-4-[(4-methylphenyl)methyl]benzene;1-methoxy-4-(4-methylphenyl)sulfanylbenzene;(4-methoxyphenyl)-dimethyl-(4-methylphenyl)silane.

Molecular Properties

Compound Name1-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]-4-methylbenzene;1-methoxy-4-[(4-methylphenyl)methyl]benzene;1-methoxy-4-(4-methylphenyl)sulfanylbenzene;(4-methoxyphenyl)-dimethyl-(4-methylphenyl)silane
PubChem CID158797523
Molecular FormulaC62H64F6O4SSi
Molecular Weight1047.33 g/mol
Exact Mass1046.42
IUPAC Name1-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]-4-methylbenzene;1-methoxy-4-[(4-methylphenyl)methyl]benzene;1-methoxy-4-(4-methylphenyl)sulfanylbenzene;(4-methoxyphenyl)-dimethyl-(4-methylphenyl)silane
SMILESCOc1ccc(C(c2ccc(C)cc2)(C(F)(F)F)C(F)(F)F)cc1.COc1ccc(Cc2ccc(C)cc2)cc1.COc1ccc(Sc2ccc(C)cc2)cc1.COc1ccc([Si](C)(C)c2ccc(C)cc2)cc1
InChIInChI=1S/C17H14F6O.C16H20OSi.C15H16O.C14H14OS/c1-11-3-5-12(6-4-11)15(16(18,19)20,17(21,22)23)13-7-9-14(24-2)10-8-13;1-13-5-9-15(10-6-13)18(3,4)16-11-7-14(17-2)8-12-16;1-12-3-5-13(6-4-12)11-14-7-9-15(16-2)10-8-14;1-11-3-7-13(8-4-11)16-14-9-5-12(15-2)6-10-14/h3-10H,1-2H3;5-12H,1-4H3;3-10H,11H2,1-2H3;3-10H,1-2H3
InChIKeyITAWNGBMNBQTAX-UHFFFAOYSA-N
XLogP15.99
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001047.33
LogP ≤ 515.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]-4-methylbenzene;1-methoxy-4-[(4-methylphenyl)methyl]benzene;1-methoxy-4-(4-methylphenyl)sulfanylbenzene;(4-methoxyphenyl)-dimethyl-(4-methylphenyl)silane?
The IUPAC name of 1-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]-4-methylbenzene;1-methoxy-4-[(4-methylphenyl)methyl]benzene;1-methoxy-4-(4-methylphenyl)sulfanylbenzene;(4-methoxyphenyl)-dimethyl-(4-methylphenyl)silane (CID 158797523) is 1-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]-4-methylbenzene;1-methoxy-4-[(4-methylphenyl)methyl]benzene;1-methoxy-4-(4-methylphenyl)sulfanylbenzene;(4-methoxyphenyl)-dimethyl-(4-methylphenyl)silane.
What is the SMILES notation for 1-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]-4-methylbenzene;1-methoxy-4-[(4-methylphenyl)methyl]benzene;1-methoxy-4-(4-methylphenyl)sulfanylbenzene;(4-methoxyphenyl)-dimethyl-(4-methylphenyl)silane?
The canonical SMILES for 1-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]-4-methylbenzene;1-methoxy-4-[(4-methylphenyl)methyl]benzene;1-methoxy-4-(4-methylphenyl)sulfanylbenzene;(4-methoxyphenyl)-dimethyl-(4-methylphenyl)silane is COc1ccc(C(c2ccc(C)cc2)(C(F)(F)F)C(F)(F)F)cc1.COc1ccc(Cc2ccc(C)cc2)cc1.COc1ccc(Sc2ccc(C)cc2)cc1.COc1ccc([Si](C)(C)c2ccc(C)cc2)cc1.
What is the InChIKey of 1-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]-4-methylbenzene;1-methoxy-4-[(4-methylphenyl)methyl]benzene;1-methoxy-4-(4-methylphenyl)sulfanylbenzene;(4-methoxyphenyl)-dimethyl-(4-methylphenyl)silane?
The InChIKey is ITAWNGBMNBQTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F6O.C16H20OSi.C15H16O.C14H14OS/c1-11-3-5-12(6-4-11)15(16(18,19)20,17(21,22)23)13-7-9-14(24-2)10-8-13;1-13-5-9-15(10-6-13)18(3,4)16-11-7-14(17-2)8-12-16;1-12-3-5-13(6-4-12)11-14-7-9-15(16-2)10-8-14;1-11-3-7-13(8-4-11)16-14-9-5-12(15-2)6-10-14/h3-10H,1-2H3;5-12H,1-4H3;3-10H,11H2,1-2H3;3-10H,1-2H3.
What are the key properties of 1-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]-4-methylbenzene;1-methoxy-4-[(4-methylphenyl)methyl]benzene;1-methoxy-4-(4-methylphenyl)sulfanylbenzene;(4-methoxyphenyl)-dimethyl-(4-methylphenyl)silane?
1-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]-4-methylbenzene;1-methoxy-4-[(4-methylphenyl)methyl]benzene;1-methoxy-4-(4-methylphenyl)sulfanylbenzene;(4-methoxyphenyl)-dimethyl-(4-methylphenyl)silane has a molecular weight of 1047.33 g/mol, XLogP of 15.99, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]-4-methylbenzene;1-methoxy-4-[(4-methylphenyl)methyl]benzene;1-methoxy-4-(4-methylphenyl)sulfanylbenzene;(4-methoxyphenyl)-dimethyl-(4-methylphenyl)silane is sourced from PubChem (CID 158797523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).