[4-[4-[4-[4-ethyl-3-methyl-4-[4-[4-[4-[4-(2-methylbutan-2-yloxy)phenyl]sulfanylphenoxy]benzoyl]phenyl]hexan-3-yl]oxyphenyl]phenoxy]phenyl]-[4-(3-methylpentan-3-yl)phenyl]methanone

C70H74O6S — CID 89201492

IUPAC[4-[4-[4-[4-ethyl-3-methyl-4-[4-[4-[4-[4-(2-methylbutan-2-yloxy)phenyl]sulfanylphenoxy]benzoyl]phenyl]hexan-3-yl]oxyphenyl]phenoxy]phenyl]-[4-(3-methylpentan-3-yl)phenyl]methanone
SMILESCCC(C)(C)Oc1ccc(Sc2ccc(Oc3ccc(C(=O)c4ccc(C(CC)(CC)C(C)(CC)Oc5ccc(-c6ccc(Oc7ccc(C(=O)c8ccc(C(C)(CC)CC)cc8)cc7)cc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C70H74O6S/c1-11-67(7,8)75-61-43-47-64(48-44-61)77-63-45-41-60(42-46-63)74-59-37-27-54(28-38-59)66(72)52-19-31-56(32-20-52)70(15-5,16-6)69(10,14-4)76-62-39-23-50(24-40-62)49-21-33-57(34-22-49)73-58-35-25-53(26-36-58)65(71)51-17-29-55(30-18-51)68(9,12-2)13-3/h17-48H,11-16H2,1-10H3
InChIKeyNWVWUZLHDWCNDY-UHFFFAOYSA-N
MW1043.42 g/mol
LogP19.50
Rot. Bonds24

About [4-[4-[4-[4-ethyl-3-methyl-4-[4-[4-[4-[4-(2-methylbutan-2-yloxy)phenyl]sulfanylphenoxy]benzoyl]phenyl]hexan-3-yl]oxyphenyl]phenoxy]phenyl]-[4-(3-methylpentan-3-yl)phenyl]methanone

[4-[4-[4-[4-ethyl-3-methyl-4-[4-[4-[4-[4-(2-methylbutan-2-yloxy)phenyl]sulfanylphenoxy]benzoyl]phenyl]hexan-3-yl]oxyphenyl]phenoxy]phenyl]-[4-(3-methylpentan-3-yl)phenyl]methanone (PubChem CID 89201492) has the molecular formula C70H74O6S and a molecular weight of 1043.42 g/mol. Its IUPAC name is [4-[4-[4-[4-ethyl-3-methyl-4-[4-[4-[4-[4-(2-methylbutan-2-yloxy)phenyl]sulfanylphenoxy]benzoyl]phenyl]hexan-3-yl]oxyphenyl]phenoxy]phenyl]-[4-(3-methylpentan-3-yl)phenyl]methanone.

Molecular Properties

Compound Name[4-[4-[4-[4-ethyl-3-methyl-4-[4-[4-[4-[4-(2-methylbutan-2-yloxy)phenyl]sulfanylphenoxy]benzoyl]phenyl]hexan-3-yl]oxyphenyl]phenoxy]phenyl]-[4-(3-methylpentan-3-yl)phenyl]methanone
PubChem CID89201492
Molecular FormulaC70H74O6S
Molecular Weight1043.42 g/mol
Exact Mass1042.52
IUPAC Name[4-[4-[4-[4-ethyl-3-methyl-4-[4-[4-[4-[4-(2-methylbutan-2-yloxy)phenyl]sulfanylphenoxy]benzoyl]phenyl]hexan-3-yl]oxyphenyl]phenoxy]phenyl]-[4-(3-methylpentan-3-yl)phenyl]methanone
SMILESCCC(C)(C)Oc1ccc(Sc2ccc(Oc3ccc(C(=O)c4ccc(C(CC)(CC)C(C)(CC)Oc5ccc(-c6ccc(Oc7ccc(C(=O)c8ccc(C(C)(CC)CC)cc8)cc7)cc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C70H74O6S/c1-11-67(7,8)75-61-43-47-64(48-44-61)77-63-45-41-60(42-46-63)74-59-37-27-54(28-38-59)66(72)52-19-31-56(32-20-52)70(15-5,16-6)69(10,14-4)76-62-39-23-50(24-40-62)49-21-33-57(34-22-49)73-58-35-25-53(26-36-58)65(71)51-17-29-55(30-18-51)68(9,12-2)13-3/h17-48H,11-16H2,1-10H3
InChIKeyNWVWUZLHDWCNDY-UHFFFAOYSA-N
XLogP19.50
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001043.42
LogP ≤ 519.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [4-[4-[4-[4-ethyl-3-methyl-4-[4-[4-[4-[4-(2-methylbutan-2-yloxy)phenyl]sulfanylphenoxy]benzoyl]phenyl]hexan-3-yl]oxyphenyl]phenoxy]phenyl]-[4-(3-methylpentan-3-yl)phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-[4-ethyl-3-methyl-4-[4-[4-[4-[4-(2-methylbutan-2-yloxy)phenyl]sulfanylphenoxy]benzoyl]phenyl]hexan-3-yl]oxyphenyl]phenoxy]phenyl]-[4-(3-methylpentan-3-yl)phenyl]methanone?
The IUPAC name of [4-[4-[4-[4-ethyl-3-methyl-4-[4-[4-[4-[4-(2-methylbutan-2-yloxy)phenyl]sulfanylphenoxy]benzoyl]phenyl]hexan-3-yl]oxyphenyl]phenoxy]phenyl]-[4-(3-methylpentan-3-yl)phenyl]methanone (CID 89201492) is [4-[4-[4-[4-ethyl-3-methyl-4-[4-[4-[4-[4-(2-methylbutan-2-yloxy)phenyl]sulfanylphenoxy]benzoyl]phenyl]hexan-3-yl]oxyphenyl]phenoxy]phenyl]-[4-(3-methylpentan-3-yl)phenyl]methanone.
What is the SMILES notation for [4-[4-[4-[4-ethyl-3-methyl-4-[4-[4-[4-[4-(2-methylbutan-2-yloxy)phenyl]sulfanylphenoxy]benzoyl]phenyl]hexan-3-yl]oxyphenyl]phenoxy]phenyl]-[4-(3-methylpentan-3-yl)phenyl]methanone?
The canonical SMILES for [4-[4-[4-[4-ethyl-3-methyl-4-[4-[4-[4-[4-(2-methylbutan-2-yloxy)phenyl]sulfanylphenoxy]benzoyl]phenyl]hexan-3-yl]oxyphenyl]phenoxy]phenyl]-[4-(3-methylpentan-3-yl)phenyl]methanone is CCC(C)(C)Oc1ccc(Sc2ccc(Oc3ccc(C(=O)c4ccc(C(CC)(CC)C(C)(CC)Oc5ccc(-c6ccc(Oc7ccc(C(=O)c8ccc(C(C)(CC)CC)cc8)cc7)cc6)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[4-[4-[4-ethyl-3-methyl-4-[4-[4-[4-[4-(2-methylbutan-2-yloxy)phenyl]sulfanylphenoxy]benzoyl]phenyl]hexan-3-yl]oxyphenyl]phenoxy]phenyl]-[4-(3-methylpentan-3-yl)phenyl]methanone?
The InChIKey is NWVWUZLHDWCNDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H74O6S/c1-11-67(7,8)75-61-43-47-64(48-44-61)77-63-45-41-60(42-46-63)74-59-37-27-54(28-38-59)66(72)52-19-31-56(32-20-52)70(15-5,16-6)69(10,14-4)76-62-39-23-50(24-40-62)49-21-33-57(34-22-49)73-58-35-25-53(26-36-58)65(71)51-17-29-55(30-18-51)68(9,12-2)13-3/h17-48H,11-16H2,1-10H3.
What are the key properties of [4-[4-[4-[4-ethyl-3-methyl-4-[4-[4-[4-[4-(2-methylbutan-2-yloxy)phenyl]sulfanylphenoxy]benzoyl]phenyl]hexan-3-yl]oxyphenyl]phenoxy]phenyl]-[4-(3-methylpentan-3-yl)phenyl]methanone?
[4-[4-[4-[4-ethyl-3-methyl-4-[4-[4-[4-[4-(2-methylbutan-2-yloxy)phenyl]sulfanylphenoxy]benzoyl]phenyl]hexan-3-yl]oxyphenyl]phenoxy]phenyl]-[4-(3-methylpentan-3-yl)phenyl]methanone has a molecular weight of 1043.42 g/mol, XLogP of 19.50, 24 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-[4-ethyl-3-methyl-4-[4-[4-[4-[4-(2-methylbutan-2-yloxy)phenyl]sulfanylphenoxy]benzoyl]phenyl]hexan-3-yl]oxyphenyl]phenoxy]phenyl]-[4-(3-methylpentan-3-yl)phenyl]methanone is sourced from PubChem (CID 89201492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).