1-[4-[3-ethyl-3-[4-[4-[4-[4-(3-methylpentan-3-yloxy)phenoxy]phenoxy]phenyl]sulfonylphenyl]pentan-2-yl]oxyphenyl]-4-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenoxy]benzene

C67H72O9S2 — CID 89201483

IUPAC1-[4-[3-ethyl-3-[4-[4-[4-[4-(3-methylpentan-3-yloxy)phenoxy]phenoxy]phenyl]sulfonylphenyl]pentan-2-yl]oxyphenyl]-4-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenoxy]benzene
SMILESCCC(C)(CC)Oc1ccc(Oc2ccc(Oc3ccc(S(=O)(=O)c4ccc(C(CC)(CC)C(C)Oc5ccc(-c6ccc(Oc7ccc(S(=O)(=O)c8ccc(C(C)(CC)CC)cc8)cc7)cc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C67H72O9S2/c1-10-65(8,11-2)51-20-40-61(41-21-51)77(68,69)63-44-36-58(37-45-63)73-54-26-18-50(19-27-54)49-16-24-53(25-17-49)72-48(7)67(14-5,15-6)52-22-42-62(43-23-52)78(70,71)64-46-38-59(39-47-64)75-56-30-28-55(29-31-56)74-57-32-34-60(35-33-57)76-66(9,12-3)13-4/h16-48H,10-15H2,1-9H3
InChIKeyYGYVYYINOVXWRQ-UHFFFAOYSA-N
MW1085.44 g/mol
LogP17.96
Rot. Bonds24

About 1-[4-[3-ethyl-3-[4-[4-[4-[4-(3-methylpentan-3-yloxy)phenoxy]phenoxy]phenyl]sulfonylphenyl]pentan-2-yl]oxyphenyl]-4-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenoxy]benzene

1-[4-[3-ethyl-3-[4-[4-[4-[4-(3-methylpentan-3-yloxy)phenoxy]phenoxy]phenyl]sulfonylphenyl]pentan-2-yl]oxyphenyl]-4-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenoxy]benzene (PubChem CID 89201483) has the molecular formula C67H72O9S2 and a molecular weight of 1085.44 g/mol. Its IUPAC name is 1-[4-[3-ethyl-3-[4-[4-[4-[4-(3-methylpentan-3-yloxy)phenoxy]phenoxy]phenyl]sulfonylphenyl]pentan-2-yl]oxyphenyl]-4-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenoxy]benzene.

Molecular Properties

Compound Name1-[4-[3-ethyl-3-[4-[4-[4-[4-(3-methylpentan-3-yloxy)phenoxy]phenoxy]phenyl]sulfonylphenyl]pentan-2-yl]oxyphenyl]-4-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenoxy]benzene
PubChem CID89201483
Molecular FormulaC67H72O9S2
Molecular Weight1085.44 g/mol
Exact Mass1084.46
IUPAC Name1-[4-[3-ethyl-3-[4-[4-[4-[4-(3-methylpentan-3-yloxy)phenoxy]phenoxy]phenyl]sulfonylphenyl]pentan-2-yl]oxyphenyl]-4-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenoxy]benzene
SMILESCCC(C)(CC)Oc1ccc(Oc2ccc(Oc3ccc(S(=O)(=O)c4ccc(C(CC)(CC)C(C)Oc5ccc(-c6ccc(Oc7ccc(S(=O)(=O)c8ccc(C(C)(CC)CC)cc8)cc7)cc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C67H72O9S2/c1-10-65(8,11-2)51-20-40-61(41-21-51)77(68,69)63-44-36-58(37-45-63)73-54-26-18-50(19-27-54)49-16-24-53(25-17-49)72-48(7)67(14-5,15-6)52-22-42-62(43-23-52)78(70,71)64-46-38-59(39-47-64)75-56-30-28-55(29-31-56)74-57-32-34-60(35-33-57)76-66(9,12-3)13-4/h16-48H,10-15H2,1-9H3
InChIKeyYGYVYYINOVXWRQ-UHFFFAOYSA-N
XLogP17.96
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001085.44
LogP ≤ 517.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-[4-[3-ethyl-3-[4-[4-[4-[4-(3-methylpentan-3-yloxy)phenoxy]phenoxy]phenyl]sulfonylphenyl]pentan-2-yl]oxyphenyl]-4-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenoxy]benzene with MolForge

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Related Compounds

1-[4-[4-[4-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenyl]sulfanylphenyl]sulfonylphenyl]-4-[4-(3-methylpentan-3-yl)phenyl]sulfanylbenzene
CID 134502793
3-methyl-7-[4-[4-[4-[4-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]phenyl]sulfonyltricyclo[3.3.1.03,9]nona-1(8),5(9),6-triene
CID 91031264
[4-[4-[4-[4-(3-methylpentan-3-yloxy)phenyl]phenoxy]benzoyl]phenyl]-[4-(3-methylpentan-3-yl)phenyl]methanone
CID 134502787
1-methyl-4-[4-[2-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenoxy]propan-2-yl]phenyl]sulfonylbenzene
CID 70799182
1-(2-methylbutan-2-yloxy)-4-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenoxy]naphthalene
CID 71153664
2-(2-methylpentan-2-yloxy)-6-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenoxy]naphthalene
CID 71204952
4-[4-[2-[4-[4-[4-[4-(2-hydroxypentan-2-yl)phenyl]phenoxy]phenyl]sulfonylphenyl]butan-2-yloxy]phenyl]phenol
CID 145180657
1-(2-phenylpropan-2-yl)-4-[4-(4-propan-2-yloxyphenyl)sulfonylphenoxy]benzene
CID 155694440
1-methyl-4-[4-[4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylbenzene
CID 142408445
1-(3-methylpentan-3-yloxy)-4-[2-(4-propan-2-yloxyphenyl)propan-2-yl]benzene
CID 70794455
[4-[4-[4-(4-tert-butylphenyl)sulfonylphenoxy]phenyl]phenyl]oxidanium
CID 143174606
1-tert-butyl-4-[1-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylphenoxy]phenyl]ethyl]benzene
CID 155477330

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-ethyl-3-[4-[4-[4-[4-(3-methylpentan-3-yloxy)phenoxy]phenoxy]phenyl]sulfonylphenyl]pentan-2-yl]oxyphenyl]-4-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenoxy]benzene?
The IUPAC name of 1-[4-[3-ethyl-3-[4-[4-[4-[4-(3-methylpentan-3-yloxy)phenoxy]phenoxy]phenyl]sulfonylphenyl]pentan-2-yl]oxyphenyl]-4-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenoxy]benzene (CID 89201483) is 1-[4-[3-ethyl-3-[4-[4-[4-[4-(3-methylpentan-3-yloxy)phenoxy]phenoxy]phenyl]sulfonylphenyl]pentan-2-yl]oxyphenyl]-4-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenoxy]benzene.
What is the SMILES notation for 1-[4-[3-ethyl-3-[4-[4-[4-[4-(3-methylpentan-3-yloxy)phenoxy]phenoxy]phenyl]sulfonylphenyl]pentan-2-yl]oxyphenyl]-4-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenoxy]benzene?
The canonical SMILES for 1-[4-[3-ethyl-3-[4-[4-[4-[4-(3-methylpentan-3-yloxy)phenoxy]phenoxy]phenyl]sulfonylphenyl]pentan-2-yl]oxyphenyl]-4-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenoxy]benzene is CCC(C)(CC)Oc1ccc(Oc2ccc(Oc3ccc(S(=O)(=O)c4ccc(C(CC)(CC)C(C)Oc5ccc(-c6ccc(Oc7ccc(S(=O)(=O)c8ccc(C(C)(CC)CC)cc8)cc7)cc6)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of 1-[4-[3-ethyl-3-[4-[4-[4-[4-(3-methylpentan-3-yloxy)phenoxy]phenoxy]phenyl]sulfonylphenyl]pentan-2-yl]oxyphenyl]-4-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenoxy]benzene?
The InChIKey is YGYVYYINOVXWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H72O9S2/c1-10-65(8,11-2)51-20-40-61(41-21-51)77(68,69)63-44-36-58(37-45-63)73-54-26-18-50(19-27-54)49-16-24-53(25-17-49)72-48(7)67(14-5,15-6)52-22-42-62(43-23-52)78(70,71)64-46-38-59(39-47-64)75-56-30-28-55(29-31-56)74-57-32-34-60(35-33-57)76-66(9,12-3)13-4/h16-48H,10-15H2,1-9H3.
What are the key properties of 1-[4-[3-ethyl-3-[4-[4-[4-[4-(3-methylpentan-3-yloxy)phenoxy]phenoxy]phenyl]sulfonylphenyl]pentan-2-yl]oxyphenyl]-4-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenoxy]benzene?
1-[4-[3-ethyl-3-[4-[4-[4-[4-(3-methylpentan-3-yloxy)phenoxy]phenoxy]phenyl]sulfonylphenyl]pentan-2-yl]oxyphenyl]-4-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenoxy]benzene has a molecular weight of 1085.44 g/mol, XLogP of 17.96, 24 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-ethyl-3-[4-[4-[4-[4-(3-methylpentan-3-yloxy)phenoxy]phenoxy]phenyl]sulfonylphenyl]pentan-2-yl]oxyphenyl]-4-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenoxy]benzene is sourced from PubChem (CID 89201483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).