2-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-4-hexyl-5-octoxyphenol

C43H59N3O2 — CID 135740037

IUPAC2-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-4-hexyl-5-octoxyphenol
SMILESCCCCCCCCOc1cc(O)c(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(C(C)(C)C)cc3)n2)cc1CCCCCC
InChIInChI=1S/C43H59N3O2/c1-9-11-13-15-16-18-28-48-38-30-37(47)36(29-33(38)19-17-14-12-10-2)41-45-39(31-20-24-34(25-21-31)42(3,4)5)44-40(46-41)32-22-26-35(27-23-32)43(6,7)8/h20-27,29-30,47H,9-19,28H2,1-8H3
InChIKeyWAMFJFYOFUTAOG-UHFFFAOYSA-N
MW649.96 g/mol
LogP12.04
Rot. Bonds16

About 2-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-4-hexyl-5-octoxyphenol

2-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-4-hexyl-5-octoxyphenol (PubChem CID 135740037) has the molecular formula C43H59N3O2 and a molecular weight of 649.96 g/mol. Its IUPAC name is 2-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-4-hexyl-5-octoxyphenol.

Molecular Properties

Compound Name2-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-4-hexyl-5-octoxyphenol
PubChem CID135740037
Molecular FormulaC43H59N3O2
Molecular Weight649.96 g/mol
Exact Mass649.46
IUPAC Name2-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-4-hexyl-5-octoxyphenol
SMILESCCCCCCCCOc1cc(O)c(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(C(C)(C)C)cc3)n2)cc1CCCCCC
InChIInChI=1S/C43H59N3O2/c1-9-11-13-15-16-18-28-48-38-30-37(47)36(29-33(38)19-17-14-12-10-2)41-45-39(31-20-24-34(25-21-31)42(3,4)5)44-40(46-41)32-22-26-35(27-23-32)43(6,7)8/h20-27,29-30,47H,9-19,28H2,1-8H3
InChIKeyWAMFJFYOFUTAOG-UHFFFAOYSA-N
XLogP12.04
TPSA68.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.96
LogP ≤ 512.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-4-hexyl-5-octoxyphenol with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-2-hexyl-5-hydroxyphenoxy]acetate
CID 135740038
4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-6-hexylbenzene-1,3-diol
CID 135804512
2-[4,6-bis(4,5-didecoxy-2-hydroxyphenyl)-1,3,5-triazin-2-yl]-4,5-didecoxyphenol
CID 136913141
4-chloro-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-hexoxyphenol
CID 135843600
[2-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-5-octoxyphenyl] acetate
CID 18676242
5-(3-butoxy-2-hydroxypropoxy)-4-hexyl-2-(4-phenyl-1,3,5-triazin-2-yl)phenol
CID 135723535
2-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-5-hexoxyphenol
CID 135581689
2-[4,6-bis(4-chlorophenyl)-1,3,5-triazin-2-yl]-5-hexoxyphenol;octane
CID 158984811
2-[4,6-bis(4-phenoxyphenyl)-1,3,5-triazin-2-yl]-5-octoxyphenol
CID 135621952
2,3,6,7,10-pentaoctoxy-11-octyltriphenylene
CID 20661268
2-octyl-3,6,7,10,11-pentapentoxytriphenylene
CID 59725456
1,2-bis(5-tert-butyl-2-octoxyphenyl)ethane-1,2-dione
CID 141165582

Frequently Asked Questions

What is the IUPAC name of 2-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-4-hexyl-5-octoxyphenol?
The IUPAC name of 2-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-4-hexyl-5-octoxyphenol (CID 135740037) is 2-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-4-hexyl-5-octoxyphenol.
What is the SMILES notation for 2-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-4-hexyl-5-octoxyphenol?
The canonical SMILES for 2-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-4-hexyl-5-octoxyphenol is CCCCCCCCOc1cc(O)c(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(C(C)(C)C)cc3)n2)cc1CCCCCC.
What is the InChIKey of 2-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-4-hexyl-5-octoxyphenol?
The InChIKey is WAMFJFYOFUTAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H59N3O2/c1-9-11-13-15-16-18-28-48-38-30-37(47)36(29-33(38)19-17-14-12-10-2)41-45-39(31-20-24-34(25-21-31)42(3,4)5)44-40(46-41)32-22-26-35(27-23-32)43(6,7)8/h20-27,29-30,47H,9-19,28H2,1-8H3.
What are the key properties of 2-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-4-hexyl-5-octoxyphenol?
2-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-4-hexyl-5-octoxyphenol has a molecular weight of 649.96 g/mol, XLogP of 12.04, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-4-hexyl-5-octoxyphenol is sourced from PubChem (CID 135740037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).