4-[[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]amino]-2,6-bis(2-methylnonan-2-yl)phenol

C45H80N4OS2 — CID 20531337

IUPAC4-[[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]amino]-2,6-bis(2-methylnonan-2-yl)phenol
SMILESCCCCCCCCSc1nc(Nc2cc(C(C)(C)CCCCCCC)c(O)c(C(C)(C)CCCCCCC)c2)nc(SCCCCCCCC)n1
InChIInChI=1S/C45H80N4OS2/c1-9-13-17-21-25-29-33-51-42-47-41(48-43(49-42)52-34-30-26-22-18-14-10-2)46-37-35-38(44(5,6)31-27-23-19-15-11-3)40(50)39(36-37)45(7,8)32-28-24-20-16-12-4/h35-36,50H,9-34H2,1-8H3,(H,46,47,48,49)
InChIKeyQAZMKKCNLFVWRT-UHFFFAOYSA-N
MW757.30 g/mol
LogP15.50
Rot. Bonds32

About 4-[[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]amino]-2,6-bis(2-methylnonan-2-yl)phenol

4-[[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]amino]-2,6-bis(2-methylnonan-2-yl)phenol (PubChem CID 20531337) has the molecular formula C45H80N4OS2 and a molecular weight of 757.30 g/mol. Its IUPAC name is 4-[[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]amino]-2,6-bis(2-methylnonan-2-yl)phenol.

Molecular Properties

Compound Name4-[[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]amino]-2,6-bis(2-methylnonan-2-yl)phenol
PubChem CID20531337
Molecular FormulaC45H80N4OS2
Molecular Weight757.30 g/mol
Exact Mass756.58
IUPAC Name4-[[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]amino]-2,6-bis(2-methylnonan-2-yl)phenol
SMILESCCCCCCCCSc1nc(Nc2cc(C(C)(C)CCCCCCC)c(O)c(C(C)(C)CCCCCCC)c2)nc(SCCCCCCCC)n1
InChIInChI=1S/C45H80N4OS2/c1-9-13-17-21-25-29-33-51-42-47-41(48-43(49-42)52-34-30-26-22-18-14-10-2)46-37-35-38(44(5,6)31-27-23-19-15-11-3)40(50)39(36-37)45(7,8)32-28-24-20-16-12-4/h35-36,50H,9-34H2,1-8H3,(H,46,47,48,49)
InChIKeyQAZMKKCNLFVWRT-UHFFFAOYSA-N
XLogP15.50
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds32
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.30
LogP ≤ 515.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]amino]-2,6-bis(2-methylnonan-2-yl)phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]amino]-4,6-ditert-butylphenol
CID 57263592
4-[[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]-methylamino]-2,6-ditert-butylphenol
CID 87339267
[4-[[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl] tert-butyl carbonate
CID 130218254
4,6-bis(hexylsulfanyl)-N-pentyl-1,3,5-triazin-2-amine
CID 19935568
2,6-bis(2-methyloctan-2-yl)phenol
CID 87300429
1,3,5-tris[1-[4-hydroxy-3,5-bis(2-methylheptan-2-yl)phenyl]ethyl]-1,3,5-triazinane-2,4,6-trione
CID 139806116
3,6-bis(2-methylheptan-2-yl)benzene-1,2-diol
CID 54503359
2-N,4-N-dibenzyl-6-dodecylsulfanyl-1,3,5-triazine-2,4-diamine
CID 159127421
3-tert-butyl-4-hydroxy-5-(2-methylheptan-2-yl)benzoic acid
CID 54423476
2-[[2-hydroxy-5-methyl-3-(2-methyloctan-2-yl)phenyl]methyl]-4-methyl-6-(2-methyloctan-2-yl)phenol
CID 22325373
N-[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]-N-(3,5-ditert-butylphenyl)hydroxylamine
CID 19877226
2,6-ditert-butyl-4-(2-methylheptan-2-yl)phenol
CID 20549645

Frequently Asked Questions

What is the IUPAC name of 4-[[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]amino]-2,6-bis(2-methylnonan-2-yl)phenol?
The IUPAC name of 4-[[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]amino]-2,6-bis(2-methylnonan-2-yl)phenol (CID 20531337) is 4-[[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]amino]-2,6-bis(2-methylnonan-2-yl)phenol.
What is the SMILES notation for 4-[[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]amino]-2,6-bis(2-methylnonan-2-yl)phenol?
The canonical SMILES for 4-[[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]amino]-2,6-bis(2-methylnonan-2-yl)phenol is CCCCCCCCSc1nc(Nc2cc(C(C)(C)CCCCCCC)c(O)c(C(C)(C)CCCCCCC)c2)nc(SCCCCCCCC)n1.
What is the InChIKey of 4-[[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]amino]-2,6-bis(2-methylnonan-2-yl)phenol?
The InChIKey is QAZMKKCNLFVWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H80N4OS2/c1-9-13-17-21-25-29-33-51-42-47-41(48-43(49-42)52-34-30-26-22-18-14-10-2)46-37-35-38(44(5,6)31-27-23-19-15-11-3)40(50)39(36-37)45(7,8)32-28-24-20-16-12-4/h35-36,50H,9-34H2,1-8H3,(H,46,47,48,49).
What are the key properties of 4-[[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]amino]-2,6-bis(2-methylnonan-2-yl)phenol?
4-[[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]amino]-2,6-bis(2-methylnonan-2-yl)phenol has a molecular weight of 757.30 g/mol, XLogP of 15.50, 32 rotatable bonds, 2 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]amino]-2,6-bis(2-methylnonan-2-yl)phenol is sourced from PubChem (CID 20531337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).