4-[(N-(4-anilinophenyl)anilino)methylsulfanyl]-2,6-ditert-butylphenol

C33H38N2OS — CID 118563277

IUPAC4-[(N-(4-anilinophenyl)anilino)methylsulfanyl]-2,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(SCN(c2ccccc2)c2ccc(Nc3ccccc3)cc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C33H38N2OS/c1-32(2,3)29-21-28(22-30(31(29)36)33(4,5)6)37-23-35(26-15-11-8-12-16-26)27-19-17-25(18-20-27)34-24-13-9-7-10-14-24/h7-22,34,36H,23H2,1-6H3
InChIKeySCPCMIQKBXVQQQ-UHFFFAOYSA-N
MW510.75 g/mol
LogP9.62
Rot. Bonds7

About 4-[(N-(4-anilinophenyl)anilino)methylsulfanyl]-2,6-ditert-butylphenol

4-[(N-(4-anilinophenyl)anilino)methylsulfanyl]-2,6-ditert-butylphenol (PubChem CID 118563277) has the molecular formula C33H38N2OS and a molecular weight of 510.75 g/mol. Its IUPAC name is 4-[(N-(4-anilinophenyl)anilino)methylsulfanyl]-2,6-ditert-butylphenol.

Molecular Properties

Compound Name4-[(N-(4-anilinophenyl)anilino)methylsulfanyl]-2,6-ditert-butylphenol
PubChem CID118563277
Molecular FormulaC33H38N2OS
Molecular Weight510.75 g/mol
Exact Mass510.27
IUPAC Name4-[(N-(4-anilinophenyl)anilino)methylsulfanyl]-2,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(SCN(c2ccccc2)c2ccc(Nc3ccccc3)cc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C33H38N2OS/c1-32(2,3)29-21-28(22-30(31(29)36)33(4,5)6)37-23-35(26-15-11-8-12-16-26)27-19-17-25(18-20-27)34-24-13-9-7-10-14-24/h7-22,34,36H,23H2,1-6H3
InChIKeySCPCMIQKBXVQQQ-UHFFFAOYSA-N
XLogP9.62
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.75
LogP ≤ 59.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-(4-anilinoanilino)-2,6-ditert-butylphenol
CID 14649918
S-(3,5-ditert-butyl-4-hydroxyphenyl) 3-(N-[4-(4-benzylanilino)phenyl]anilino)-3-oxopropanethioate
CID 159675633
S-(3,5-ditert-butyl-4-hydroxyphenyl) 6-(4-anilino-N-hexan-2-ylanilino)hexanethioate
CID 118567559
2-[4-(4-anilino-N-methylanilino)-2-methylbutyl]sulfanyl-6-tert-butyl-4-methylphenol
CID 118563306
4-[3-[4-anilino-N-(6,6-dimethylheptan-3-yl)anilino]but-3-enyl]-2,6-ditert-butylphenol
CID 118101921
2-[[4-(4-anilinoanilino)-N-(4-methylpentan-2-yl)anilino]methyl]-4,6-ditert-butylphenol
CID 59265249
4-[[4-anilino-N-(4-methylpentan-2-yl)anilino]methyl]-2-tert-butyl-6-methylphenol
CID 59265226
4-[3-[[4-[4-anilino-N-(4-methylpentan-2-yl)anilino]-6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-1,3,5-triazin-2-yl]oxy]propyl]-2,6-ditert-butylphenol
CID 122584882
CID 157117680
CID 157117680
4-[3-[[4,6-bis[4-anilino-N-(4-methylpentan-2-yl)anilino]-1,3,5-triazin-2-yl]oxy]propyl]-2,6-ditert-butylphenol
CID 118094946
2-[4-(4-anilinoanilino)-2-methylbutyl]sulfanyl-6-tert-butyl-4-methylphenol
CID 118567558
4-(4-anilino-N-methylanilino)phenol
CID 143031995

Frequently Asked Questions

What is the IUPAC name of 4-[(N-(4-anilinophenyl)anilino)methylsulfanyl]-2,6-ditert-butylphenol?
The IUPAC name of 4-[(N-(4-anilinophenyl)anilino)methylsulfanyl]-2,6-ditert-butylphenol (CID 118563277) is 4-[(N-(4-anilinophenyl)anilino)methylsulfanyl]-2,6-ditert-butylphenol.
What is the SMILES notation for 4-[(N-(4-anilinophenyl)anilino)methylsulfanyl]-2,6-ditert-butylphenol?
The canonical SMILES for 4-[(N-(4-anilinophenyl)anilino)methylsulfanyl]-2,6-ditert-butylphenol is CC(C)(C)c1cc(SCN(c2ccccc2)c2ccc(Nc3ccccc3)cc2)cc(C(C)(C)C)c1O.
What is the InChIKey of 4-[(N-(4-anilinophenyl)anilino)methylsulfanyl]-2,6-ditert-butylphenol?
The InChIKey is SCPCMIQKBXVQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2OS/c1-32(2,3)29-21-28(22-30(31(29)36)33(4,5)6)37-23-35(26-15-11-8-12-16-26)27-19-17-25(18-20-27)34-24-13-9-7-10-14-24/h7-22,34,36H,23H2,1-6H3.
What are the key properties of 4-[(N-(4-anilinophenyl)anilino)methylsulfanyl]-2,6-ditert-butylphenol?
4-[(N-(4-anilinophenyl)anilino)methylsulfanyl]-2,6-ditert-butylphenol has a molecular weight of 510.75 g/mol, XLogP of 9.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(N-(4-anilinophenyl)anilino)methylsulfanyl]-2,6-ditert-butylphenol is sourced from PubChem (CID 118563277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).