4-[[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]-cyclohexylamino]-2-tert-butylphenol

C35H58N4OS2 — CID 146459270

IUPAC4-[[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]-cyclohexylamino]-2-tert-butylphenol
SMILESCCCCCCCCSc1nc(SCCCCCCCC)nc(N(c2ccc(O)c(C(C)(C)C)c2)C2CCCCC2)n1
InChIInChI=1S/C35H58N4OS2/c1-6-8-10-12-14-19-25-41-33-36-32(37-34(38-33)42-26-20-15-13-11-9-7-2)39(28-21-17-16-18-22-28)29-23-24-31(40)30(27-29)35(3,4)5/h23-24,27-28,40H,6-22,25-26H2,1-5H3
InChIKeyDJTKBHPJYNPYJR-UHFFFAOYSA-N
MW615.01 g/mol
LogP11.25
Rot. Bonds19

About 4-[[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]-cyclohexylamino]-2-tert-butylphenol

4-[[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]-cyclohexylamino]-2-tert-butylphenol (PubChem CID 146459270) has the molecular formula C35H58N4OS2 and a molecular weight of 615.01 g/mol. Its IUPAC name is 4-[[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]-cyclohexylamino]-2-tert-butylphenol.

Molecular Properties

Compound Name4-[[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]-cyclohexylamino]-2-tert-butylphenol
PubChem CID146459270
Molecular FormulaC35H58N4OS2
Molecular Weight615.01 g/mol
Exact Mass614.41
IUPAC Name4-[[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]-cyclohexylamino]-2-tert-butylphenol
SMILESCCCCCCCCSc1nc(SCCCCCCCC)nc(N(c2ccc(O)c(C(C)(C)C)c2)C2CCCCC2)n1
InChIInChI=1S/C35H58N4OS2/c1-6-8-10-12-14-19-25-41-33-36-32(37-34(38-33)42-26-20-15-13-11-9-7-2)39(28-21-17-16-18-22-28)29-23-24-31(40)30(27-29)35(3,4)5/h23-24,27-28,40H,6-22,25-26H2,1-5H3
InChIKeyDJTKBHPJYNPYJR-UHFFFAOYSA-N
XLogP11.25
TPSA62.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.01
LogP ≤ 511.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]-cyclohexylamino]-2-tert-butylphenol?
The IUPAC name of 4-[[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]-cyclohexylamino]-2-tert-butylphenol (CID 146459270) is 4-[[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]-cyclohexylamino]-2-tert-butylphenol.
What is the SMILES notation for 4-[[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]-cyclohexylamino]-2-tert-butylphenol?
The canonical SMILES for 4-[[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]-cyclohexylamino]-2-tert-butylphenol is CCCCCCCCSc1nc(SCCCCCCCC)nc(N(c2ccc(O)c(C(C)(C)C)c2)C2CCCCC2)n1.
What is the InChIKey of 4-[[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]-cyclohexylamino]-2-tert-butylphenol?
The InChIKey is DJTKBHPJYNPYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H58N4OS2/c1-6-8-10-12-14-19-25-41-33-36-32(37-34(38-33)42-26-20-15-13-11-9-7-2)39(28-21-17-16-18-22-28)29-23-24-31(40)30(27-29)35(3,4)5/h23-24,27-28,40H,6-22,25-26H2,1-5H3.
What are the key properties of 4-[[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]-cyclohexylamino]-2-tert-butylphenol?
4-[[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]-cyclohexylamino]-2-tert-butylphenol has a molecular weight of 615.01 g/mol, XLogP of 11.25, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]-cyclohexylamino]-2-tert-butylphenol is sourced from PubChem (CID 146459270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).