2-(1-adamantyl)-6-[2-[[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]methylideneamino]ethylsulfanylmethyl]-4-methylphenol

C38H49NO2S — CID 136669356

IUPAC2-(1-adamantyl)-6-[2-[[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]methylideneamino]ethylsulfanylmethyl]-4-methylphenol
SMILESCc1cc(/C=N/CCSCc2cc(C)cc(C34CC5CC(CC(C5)C3)C4)c2O)c(O)c(C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C38H49NO2S/c1-23-5-31(35(40)33(7-23)37-15-25-9-26(16-37)11-27(10-25)17-37)21-39-3-4-42-22-32-6-24(2)8-34(36(32)41)38-18-28-12-29(19-38)14-30(13-28)20-38/h5-8,21,25-30,40-41H,3-4,9-20,22H2,1-2H3/b39-21+
InChIKeyACPARQYLIOUJOL-LALXJTNGSA-N
MW583.88 g/mol
LogP9.00
Rot. Bonds8

About 2-(1-adamantyl)-6-[2-[[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]methylideneamino]ethylsulfanylmethyl]-4-methylphenol

2-(1-adamantyl)-6-[2-[[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]methylideneamino]ethylsulfanylmethyl]-4-methylphenol (PubChem CID 136669356) has the molecular formula C38H49NO2S and a molecular weight of 583.88 g/mol. Its IUPAC name is 2-(1-adamantyl)-6-[2-[[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]methylideneamino]ethylsulfanylmethyl]-4-methylphenol.

Molecular Properties

Compound Name2-(1-adamantyl)-6-[2-[[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]methylideneamino]ethylsulfanylmethyl]-4-methylphenol
PubChem CID136669356
Molecular FormulaC38H49NO2S
Molecular Weight583.88 g/mol
Exact Mass583.35
IUPAC Name2-(1-adamantyl)-6-[2-[[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]methylideneamino]ethylsulfanylmethyl]-4-methylphenol
SMILESCc1cc(/C=N/CCSCc2cc(C)cc(C34CC5CC(CC(C5)C3)C4)c2O)c(O)c(C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C38H49NO2S/c1-23-5-31(35(40)33(7-23)37-15-25-9-26(16-37)11-27(10-25)17-37)21-39-3-4-42-22-32-6-24(2)8-34(36(32)41)38-18-28-12-29(19-38)14-30(13-28)20-38/h5-8,21,25-30,40-41H,3-4,9-20,22H2,1-2H3/b39-21+
InChIKeyACPARQYLIOUJOL-LALXJTNGSA-N
XLogP9.00
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.88
LogP ≤ 59.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2,6-bis(1-adamantyl)-4-methylphenol
CID 4686402
2-(1-adamantyl)-4-methyl-6-[(phenylhydrazinylidene)methyl]phenol
CID 169383181
(1R,2S)-1-[[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]methylideneamino]-2,3-dihydro-1H-inden-2-ol;chromium;hexafluoroantimony(1-)
CID 135405331
2-(1-adamantyl)-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-N-methylanilino]methyl]-4-methylphenol
CID 136961993
2-(1-adamantyl)-6-[[2-(2-methoxyphenyl)phenyl]iminomethyl]-4-methylphenol;trichlorotitanium
CID 139252637
1-[3-(1-adamantyl)-2-methoxy-5-methylphenyl]adamantane
CID 168737597
4-methyl-2,6-bis(propylsulfanylmethyl)phenol
CID 141259423
2-(1-adamantyl)-6-[[2-fluoro-6-(2-methoxy-4,6-dimethylphenyl)phenyl]iminomethyl]-4-methylphenol
CID 157374442
2-(1-adamantyl)-6-[3-[2-[5-[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]pent-4-enyl]phenyl]-2-ethylbutyl]-4-methylphenol
CID 123143740
2-(1-adamantyl)-6-[3-[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]phenyl]-4-methylphenol
CID 102159811
2-(1-adamantyl)-6-(2-adamantyliminomethyl)-4-methylphenol;2-(1-adamantyl)-6-(cyclohexyliminomethyl)-4-methylphenol;heptakis(2-tert-butyl-4-methyl-6-(methyliminomethyl)phenol);2-tert-butyl-4-methyl-6-(2-methylpropyliminomethyl)phenol;decakis(dichlorozirconium)
CID 158096224
2-[3-[(2-hydroxy-3-methoxy-5-methylphenyl)methylideneamino]propyliminomethyl]-6-methoxy-4-methylphenol
CID 136726824

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-6-[2-[[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]methylideneamino]ethylsulfanylmethyl]-4-methylphenol?
The IUPAC name of 2-(1-adamantyl)-6-[2-[[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]methylideneamino]ethylsulfanylmethyl]-4-methylphenol (CID 136669356) is 2-(1-adamantyl)-6-[2-[[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]methylideneamino]ethylsulfanylmethyl]-4-methylphenol.
What is the SMILES notation for 2-(1-adamantyl)-6-[2-[[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]methylideneamino]ethylsulfanylmethyl]-4-methylphenol?
The canonical SMILES for 2-(1-adamantyl)-6-[2-[[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]methylideneamino]ethylsulfanylmethyl]-4-methylphenol is Cc1cc(/C=N/CCSCc2cc(C)cc(C34CC5CC(CC(C5)C3)C4)c2O)c(O)c(C23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of 2-(1-adamantyl)-6-[2-[[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]methylideneamino]ethylsulfanylmethyl]-4-methylphenol?
The InChIKey is ACPARQYLIOUJOL-LALXJTNGSA-N. The full InChI is InChI=1S/C38H49NO2S/c1-23-5-31(35(40)33(7-23)37-15-25-9-26(16-37)11-27(10-25)17-37)21-39-3-4-42-22-32-6-24(2)8-34(36(32)41)38-18-28-12-29(19-38)14-30(13-28)20-38/h5-8,21,25-30,40-41H,3-4,9-20,22H2,1-2H3/b39-21+.
What are the key properties of 2-(1-adamantyl)-6-[2-[[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]methylideneamino]ethylsulfanylmethyl]-4-methylphenol?
2-(1-adamantyl)-6-[2-[[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]methylideneamino]ethylsulfanylmethyl]-4-methylphenol has a molecular weight of 583.88 g/mol, XLogP of 9.00, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-6-[2-[[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]methylideneamino]ethylsulfanylmethyl]-4-methylphenol is sourced from PubChem (CID 136669356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).