4-tert-butyl-2-[[2-[[5-tert-butyl-3-(3,5-diethyl-1-adamantyl)-2-hydroxyphenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(3,5-diethyl-1-adamantyl)phenol

C58H88O2S2 — CID 90442373

IUPAC4-tert-butyl-2-[[2-[[5-tert-butyl-3-(3,5-diethyl-1-adamantyl)-2-hydroxyphenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(3,5-diethyl-1-adamantyl)phenol
SMILESCCC12CC3CC(CC)(C1)CC(c1cc(C(C)(C)C)cc(CSC4CCCCCCC4SCc4cc(C(C)(C)C)cc(C56CC7CC(CC)(CC(CC)(C7)C5)C6)c4O)c1O)(C3)C2
InChIInChI=1S/C58H88O2S2/c1-11-53-25-39-26-54(12-2,33-53)36-57(29-39,35-53)45-23-43(51(5,6)7)21-41(49(45)59)31-61-47-19-17-15-16-18-20-48(47)62-32-42-22-44(52(8,9)10)24-46(50(42)60)58-30-40-27-55(13-3,37-58)34-56(14-4,28-40)38-58/h21-24,39-40,47-48,59-60H,11-20,25-38H2,1-10H3
InChIKeyYFLAIMGWCRMXGX-UHFFFAOYSA-N
MW881.47 g/mol
LogP17.01
Rot. Bonds12

About 4-tert-butyl-2-[[2-[[5-tert-butyl-3-(3,5-diethyl-1-adamantyl)-2-hydroxyphenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(3,5-diethyl-1-adamantyl)phenol

4-tert-butyl-2-[[2-[[5-tert-butyl-3-(3,5-diethyl-1-adamantyl)-2-hydroxyphenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(3,5-diethyl-1-adamantyl)phenol (PubChem CID 90442373) has the molecular formula C58H88O2S2 and a molecular weight of 881.47 g/mol. Its IUPAC name is 4-tert-butyl-2-[[2-[[5-tert-butyl-3-(3,5-diethyl-1-adamantyl)-2-hydroxyphenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(3,5-diethyl-1-adamantyl)phenol.

Molecular Properties

Compound Name4-tert-butyl-2-[[2-[[5-tert-butyl-3-(3,5-diethyl-1-adamantyl)-2-hydroxyphenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(3,5-diethyl-1-adamantyl)phenol
PubChem CID90442373
Molecular FormulaC58H88O2S2
Molecular Weight881.47 g/mol
Exact Mass880.62
IUPAC Name4-tert-butyl-2-[[2-[[5-tert-butyl-3-(3,5-diethyl-1-adamantyl)-2-hydroxyphenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(3,5-diethyl-1-adamantyl)phenol
SMILESCCC12CC3CC(CC)(C1)CC(c1cc(C(C)(C)C)cc(CSC4CCCCCCC4SCc4cc(C(C)(C)C)cc(C56CC7CC(CC)(CC(CC)(C7)C5)C6)c4O)c1O)(C3)C2
InChIInChI=1S/C58H88O2S2/c1-11-53-25-39-26-54(12-2,33-53)36-57(29-39,35-53)45-23-43(51(5,6)7)21-41(49(45)59)31-61-47-19-17-15-16-18-20-48(47)62-32-42-22-44(52(8,9)10)24-46(50(42)60)58-30-40-27-55(13-3,37-58)34-56(14-4,28-40)38-58/h21-24,39-40,47-48,59-60H,11-20,25-38H2,1-10H3
InChIKeyYFLAIMGWCRMXGX-UHFFFAOYSA-N
XLogP17.01
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.47
LogP ≤ 517.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-tert-butyl-2-[[2-[[5-tert-butyl-3-(3,5-diethyl-1-adamantyl)-2-hydroxyphenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(3,5-diethyl-1-adamantyl)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[[2-[[5-tert-butyl-3-(3,5-diethyl-1-adamantyl)-2-hydroxyphenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(3,5-diethyl-1-adamantyl)phenol?
The IUPAC name of 4-tert-butyl-2-[[2-[[5-tert-butyl-3-(3,5-diethyl-1-adamantyl)-2-hydroxyphenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(3,5-diethyl-1-adamantyl)phenol (CID 90442373) is 4-tert-butyl-2-[[2-[[5-tert-butyl-3-(3,5-diethyl-1-adamantyl)-2-hydroxyphenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(3,5-diethyl-1-adamantyl)phenol.
What is the SMILES notation for 4-tert-butyl-2-[[2-[[5-tert-butyl-3-(3,5-diethyl-1-adamantyl)-2-hydroxyphenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(3,5-diethyl-1-adamantyl)phenol?
The canonical SMILES for 4-tert-butyl-2-[[2-[[5-tert-butyl-3-(3,5-diethyl-1-adamantyl)-2-hydroxyphenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(3,5-diethyl-1-adamantyl)phenol is CCC12CC3CC(CC)(C1)CC(c1cc(C(C)(C)C)cc(CSC4CCCCCCC4SCc4cc(C(C)(C)C)cc(C56CC7CC(CC)(CC(CC)(C7)C5)C6)c4O)c1O)(C3)C2.
What is the InChIKey of 4-tert-butyl-2-[[2-[[5-tert-butyl-3-(3,5-diethyl-1-adamantyl)-2-hydroxyphenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(3,5-diethyl-1-adamantyl)phenol?
The InChIKey is YFLAIMGWCRMXGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H88O2S2/c1-11-53-25-39-26-54(12-2,33-53)36-57(29-39,35-53)45-23-43(51(5,6)7)21-41(49(45)59)31-61-47-19-17-15-16-18-20-48(47)62-32-42-22-44(52(8,9)10)24-46(50(42)60)58-30-40-27-55(13-3,37-58)34-56(14-4,28-40)38-58/h21-24,39-40,47-48,59-60H,11-20,25-38H2,1-10H3.
What are the key properties of 4-tert-butyl-2-[[2-[[5-tert-butyl-3-(3,5-diethyl-1-adamantyl)-2-hydroxyphenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(3,5-diethyl-1-adamantyl)phenol?
4-tert-butyl-2-[[2-[[5-tert-butyl-3-(3,5-diethyl-1-adamantyl)-2-hydroxyphenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(3,5-diethyl-1-adamantyl)phenol has a molecular weight of 881.47 g/mol, XLogP of 17.01, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[[2-[[5-tert-butyl-3-(3,5-diethyl-1-adamantyl)-2-hydroxyphenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(3,5-diethyl-1-adamantyl)phenol is sourced from PubChem (CID 90442373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).