2-[4-(4-anilinoanilino)-2-methylbutyl]sulfanyl-6-tert-butyl-4-methylphenol

C28H36N2OS — CID 118567558

IUPAC2-[4-(4-anilinoanilino)-2-methylbutyl]sulfanyl-6-tert-butyl-4-methylphenol
SMILESCc1cc(SCC(C)CCNc2ccc(Nc3ccccc3)cc2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C28H36N2OS/c1-20(19-32-26-18-21(2)17-25(27(26)31)28(3,4)5)15-16-29-22-11-13-24(14-12-22)30-23-9-7-6-8-10-23/h6-14,17-18,20,29-31H,15-16,19H2,1-5H3
InChIKeyIZJVDEZQWBYHLP-UHFFFAOYSA-N
MW448.68 g/mol
LogP7.97
Rot. Bonds9

About 2-[4-(4-anilinoanilino)-2-methylbutyl]sulfanyl-6-tert-butyl-4-methylphenol

2-[4-(4-anilinoanilino)-2-methylbutyl]sulfanyl-6-tert-butyl-4-methylphenol (PubChem CID 118567558) has the molecular formula C28H36N2OS and a molecular weight of 448.68 g/mol. Its IUPAC name is 2-[4-(4-anilinoanilino)-2-methylbutyl]sulfanyl-6-tert-butyl-4-methylphenol.

Molecular Properties

Compound Name2-[4-(4-anilinoanilino)-2-methylbutyl]sulfanyl-6-tert-butyl-4-methylphenol
PubChem CID118567558
Molecular FormulaC28H36N2OS
Molecular Weight448.68 g/mol
Exact Mass448.25
IUPAC Name2-[4-(4-anilinoanilino)-2-methylbutyl]sulfanyl-6-tert-butyl-4-methylphenol
SMILESCc1cc(SCC(C)CCNc2ccc(Nc3ccccc3)cc2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C28H36N2OS/c1-20(19-32-26-18-21(2)17-25(27(26)31)28(3,4)5)15-16-29-22-11-13-24(14-12-22)30-23-9-7-6-8-10-23/h6-14,17-18,20,29-31H,15-16,19H2,1-5H3
InChIKeyIZJVDEZQWBYHLP-UHFFFAOYSA-N
XLogP7.97
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.68
LogP ≤ 57.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-anilinoanilino)-2-methylbutyl]sulfanyl-6-tert-butyl-4-methylphenol?
The IUPAC name of 2-[4-(4-anilinoanilino)-2-methylbutyl]sulfanyl-6-tert-butyl-4-methylphenol (CID 118567558) is 2-[4-(4-anilinoanilino)-2-methylbutyl]sulfanyl-6-tert-butyl-4-methylphenol.
What is the SMILES notation for 2-[4-(4-anilinoanilino)-2-methylbutyl]sulfanyl-6-tert-butyl-4-methylphenol?
The canonical SMILES for 2-[4-(4-anilinoanilino)-2-methylbutyl]sulfanyl-6-tert-butyl-4-methylphenol is Cc1cc(SCC(C)CCNc2ccc(Nc3ccccc3)cc2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-[4-(4-anilinoanilino)-2-methylbutyl]sulfanyl-6-tert-butyl-4-methylphenol?
The InChIKey is IZJVDEZQWBYHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2OS/c1-20(19-32-26-18-21(2)17-25(27(26)31)28(3,4)5)15-16-29-22-11-13-24(14-12-22)30-23-9-7-6-8-10-23/h6-14,17-18,20,29-31H,15-16,19H2,1-5H3.
What are the key properties of 2-[4-(4-anilinoanilino)-2-methylbutyl]sulfanyl-6-tert-butyl-4-methylphenol?
2-[4-(4-anilinoanilino)-2-methylbutyl]sulfanyl-6-tert-butyl-4-methylphenol has a molecular weight of 448.68 g/mol, XLogP of 7.97, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-anilinoanilino)-2-methylbutyl]sulfanyl-6-tert-butyl-4-methylphenol is sourced from PubChem (CID 118567558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).