6-[4,6-bis(4-hexoxy-2-hydroxy-3-methylphenyl)-1,3,5-triazin-2-yl]-3-hexoxy-2-methylphenol

C42H57N3O6 — CID 135774073

IUPAC6-[4,6-bis(4-hexoxy-2-hydroxy-3-methylphenyl)-1,3,5-triazin-2-yl]-3-hexoxy-2-methylphenol
SMILESCCCCCCOc1ccc(-c2nc(-c3ccc(OCCCCCC)c(C)c3O)nc(-c3ccc(OCCCCCC)c(C)c3O)n2)c(O)c1C
InChIInChI=1S/C42H57N3O6/c1-7-10-13-16-25-49-34-22-19-31(37(46)28(34)4)40-43-41(32-20-23-35(29(5)38(32)47)50-26-17-14-11-8-2)45-42(44-40)33-21-24-36(30(6)39(33)48)51-27-18-15-12-9-3/h19-24,46-48H,7-18,25-27H2,1-6H3
InChIKeyDFANMEUHPMJFDO-UHFFFAOYSA-N
MW699.93 g/mol
LogP10.79
Rot. Bonds21

About 6-[4,6-bis(4-hexoxy-2-hydroxy-3-methylphenyl)-1,3,5-triazin-2-yl]-3-hexoxy-2-methylphenol

6-[4,6-bis(4-hexoxy-2-hydroxy-3-methylphenyl)-1,3,5-triazin-2-yl]-3-hexoxy-2-methylphenol (PubChem CID 135774073) has the molecular formula C42H57N3O6 and a molecular weight of 699.93 g/mol. Its IUPAC name is 6-[4,6-bis(4-hexoxy-2-hydroxy-3-methylphenyl)-1,3,5-triazin-2-yl]-3-hexoxy-2-methylphenol.

Molecular Properties

Compound Name6-[4,6-bis(4-hexoxy-2-hydroxy-3-methylphenyl)-1,3,5-triazin-2-yl]-3-hexoxy-2-methylphenol
PubChem CID135774073
Molecular FormulaC42H57N3O6
Molecular Weight699.93 g/mol
Exact Mass699.42
IUPAC Name6-[4,6-bis(4-hexoxy-2-hydroxy-3-methylphenyl)-1,3,5-triazin-2-yl]-3-hexoxy-2-methylphenol
SMILESCCCCCCOc1ccc(-c2nc(-c3ccc(OCCCCCC)c(C)c3O)nc(-c3ccc(OCCCCCC)c(C)c3O)n2)c(O)c1C
InChIInChI=1S/C42H57N3O6/c1-7-10-13-16-25-49-34-22-19-31(37(46)28(34)4)40-43-41(32-20-23-35(29(5)38(32)47)50-26-17-14-11-8-2)45-42(44-40)33-21-24-36(30(6)39(33)48)51-27-18-15-12-9-3/h19-24,46-48H,7-18,25-27H2,1-6H3
InChIKeyDFANMEUHPMJFDO-UHFFFAOYSA-N
XLogP10.79
TPSA127.05 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.93
LogP ≤ 510.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 6-[4,6-bis(4-hexoxy-2-hydroxy-3-methylphenyl)-1,3,5-triazin-2-yl]-3-hexoxy-2-methylphenol?
The IUPAC name of 6-[4,6-bis(4-hexoxy-2-hydroxy-3-methylphenyl)-1,3,5-triazin-2-yl]-3-hexoxy-2-methylphenol (CID 135774073) is 6-[4,6-bis(4-hexoxy-2-hydroxy-3-methylphenyl)-1,3,5-triazin-2-yl]-3-hexoxy-2-methylphenol.
What is the SMILES notation for 6-[4,6-bis(4-hexoxy-2-hydroxy-3-methylphenyl)-1,3,5-triazin-2-yl]-3-hexoxy-2-methylphenol?
The canonical SMILES for 6-[4,6-bis(4-hexoxy-2-hydroxy-3-methylphenyl)-1,3,5-triazin-2-yl]-3-hexoxy-2-methylphenol is CCCCCCOc1ccc(-c2nc(-c3ccc(OCCCCCC)c(C)c3O)nc(-c3ccc(OCCCCCC)c(C)c3O)n2)c(O)c1C.
What is the InChIKey of 6-[4,6-bis(4-hexoxy-2-hydroxy-3-methylphenyl)-1,3,5-triazin-2-yl]-3-hexoxy-2-methylphenol?
The InChIKey is DFANMEUHPMJFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H57N3O6/c1-7-10-13-16-25-49-34-22-19-31(37(46)28(34)4)40-43-41(32-20-23-35(29(5)38(32)47)50-26-17-14-11-8-2)45-42(44-40)33-21-24-36(30(6)39(33)48)51-27-18-15-12-9-3/h19-24,46-48H,7-18,25-27H2,1-6H3.
What are the key properties of 6-[4,6-bis(4-hexoxy-2-hydroxy-3-methylphenyl)-1,3,5-triazin-2-yl]-3-hexoxy-2-methylphenol?
6-[4,6-bis(4-hexoxy-2-hydroxy-3-methylphenyl)-1,3,5-triazin-2-yl]-3-hexoxy-2-methylphenol has a molecular weight of 699.93 g/mol, XLogP of 10.79, 21 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4,6-bis(4-hexoxy-2-hydroxy-3-methylphenyl)-1,3,5-triazin-2-yl]-3-hexoxy-2-methylphenol is sourced from PubChem (CID 135774073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).