1-[4-[3,4-diethyl-4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-propan-2-yloxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenyl]hexan-3-yl]oxyphenyl]-4-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenoxy]benzene

C70H72F6O8S2 — CID 89201560

IUPAC1-[4-[3,4-diethyl-4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-propan-2-yloxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenyl]hexan-3-yl]oxyphenyl]-4-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenoxy]benzene
SMILESCCC(C)(CC)c1ccc(S(=O)(=O)c2ccc(Oc3ccc(-c4ccc(OC(CC)(CC)C(CC)(CC)c5ccc(S(=O)(=O)c6ccc(Oc7ccc(C(c8ccc(OC(C)C)cc8)(C(F)(F)F)C(F)(F)F)cc7)cc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C70H72F6O8S2/c1-10-65(9,11-2)51-24-40-61(41-25-51)85(77,78)63-44-36-58(37-45-63)82-56-28-16-49(17-29-56)50-18-30-60(31-19-50)84-67(14-5,15-6)66(12-3,13-4)52-26-42-62(43-27-52)86(79,80)64-46-38-59(39-47-64)83-57-34-22-54(23-35-57)68(69(71,72)73,70(74,75)76)53-20-32-55(33-21-53)81-48(7)8/h16-48H,10-15H2,1-9H3
InChIKeyHLBAEPVMDQLZQG-UHFFFAOYSA-N
MW1219.46 g/mol
LogP19.58
Rot. Bonds24

About 1-[4-[3,4-diethyl-4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-propan-2-yloxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenyl]hexan-3-yl]oxyphenyl]-4-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenoxy]benzene

1-[4-[3,4-diethyl-4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-propan-2-yloxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenyl]hexan-3-yl]oxyphenyl]-4-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenoxy]benzene (PubChem CID 89201560) has the molecular formula C70H72F6O8S2 and a molecular weight of 1219.46 g/mol. Its IUPAC name is 1-[4-[3,4-diethyl-4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-propan-2-yloxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenyl]hexan-3-yl]oxyphenyl]-4-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenoxy]benzene.

Molecular Properties

Compound Name1-[4-[3,4-diethyl-4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-propan-2-yloxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenyl]hexan-3-yl]oxyphenyl]-4-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenoxy]benzene
PubChem CID89201560
Molecular FormulaC70H72F6O8S2
Molecular Weight1219.46 g/mol
Exact Mass1218.46
IUPAC Name1-[4-[3,4-diethyl-4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-propan-2-yloxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenyl]hexan-3-yl]oxyphenyl]-4-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenoxy]benzene
SMILESCCC(C)(CC)c1ccc(S(=O)(=O)c2ccc(Oc3ccc(-c4ccc(OC(CC)(CC)C(CC)(CC)c5ccc(S(=O)(=O)c6ccc(Oc7ccc(C(c8ccc(OC(C)C)cc8)(C(F)(F)F)C(F)(F)F)cc7)cc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C70H72F6O8S2/c1-10-65(9,11-2)51-24-40-61(41-25-51)85(77,78)63-44-36-58(37-45-63)82-56-28-16-49(17-29-56)50-18-30-60(31-19-50)84-67(14-5,15-6)66(12-3,13-4)52-26-42-62(43-27-52)86(79,80)64-46-38-59(39-47-64)83-57-34-22-54(23-35-57)68(69(71,72)73,70(74,75)76)53-20-32-55(33-21-53)81-48(7)8/h16-48H,10-15H2,1-9H3
InChIKeyHLBAEPVMDQLZQG-UHFFFAOYSA-N
XLogP19.58
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001219.46
LogP ≤ 519.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[4-[3,4-diethyl-4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-propan-2-yloxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenyl]hexan-3-yl]oxyphenyl]-4-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenoxy]benzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3,4-diethyl-4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-propan-2-yloxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenyl]hexan-3-yl]oxyphenyl]-4-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenoxy]benzene?
The IUPAC name of 1-[4-[3,4-diethyl-4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-propan-2-yloxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenyl]hexan-3-yl]oxyphenyl]-4-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenoxy]benzene (CID 89201560) is 1-[4-[3,4-diethyl-4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-propan-2-yloxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenyl]hexan-3-yl]oxyphenyl]-4-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenoxy]benzene.
What is the SMILES notation for 1-[4-[3,4-diethyl-4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-propan-2-yloxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenyl]hexan-3-yl]oxyphenyl]-4-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenoxy]benzene?
The canonical SMILES for 1-[4-[3,4-diethyl-4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-propan-2-yloxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenyl]hexan-3-yl]oxyphenyl]-4-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenoxy]benzene is CCC(C)(CC)c1ccc(S(=O)(=O)c2ccc(Oc3ccc(-c4ccc(OC(CC)(CC)C(CC)(CC)c5ccc(S(=O)(=O)c6ccc(Oc7ccc(C(c8ccc(OC(C)C)cc8)(C(F)(F)F)C(F)(F)F)cc7)cc6)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of 1-[4-[3,4-diethyl-4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-propan-2-yloxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenyl]hexan-3-yl]oxyphenyl]-4-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenoxy]benzene?
The InChIKey is HLBAEPVMDQLZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H72F6O8S2/c1-10-65(9,11-2)51-24-40-61(41-25-51)85(77,78)63-44-36-58(37-45-63)82-56-28-16-49(17-29-56)50-18-30-60(31-19-50)84-67(14-5,15-6)66(12-3,13-4)52-26-42-62(43-27-52)86(79,80)64-46-38-59(39-47-64)83-57-34-22-54(23-35-57)68(69(71,72)73,70(74,75)76)53-20-32-55(33-21-53)81-48(7)8/h16-48H,10-15H2,1-9H3.
What are the key properties of 1-[4-[3,4-diethyl-4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-propan-2-yloxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenyl]hexan-3-yl]oxyphenyl]-4-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenoxy]benzene?
1-[4-[3,4-diethyl-4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-propan-2-yloxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenyl]hexan-3-yl]oxyphenyl]-4-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenoxy]benzene has a molecular weight of 1219.46 g/mol, XLogP of 19.58, 24 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3,4-diethyl-4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-propan-2-yloxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenyl]hexan-3-yl]oxyphenyl]-4-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenoxy]benzene is sourced from PubChem (CID 89201560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).