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

C42H57N3O9 — CID 136927194

IUPAC6-[4,6-bis[2-hydroxy-4-(6-hydroxyhexoxy)-3-methylphenyl]-1,3,5-triazin-2-yl]-3-(6-hydroxyhexoxy)-2-methylphenol
SMILESCc1c(OCCCCCCO)ccc(-c2nc(-c3ccc(OCCCCCCO)c(C)c3O)nc(-c3ccc(OCCCCCCO)c(C)c3O)n2)c1O
InChIInChI=1S/C42H57N3O9/c1-28-34(52-25-13-7-4-10-22-46)19-16-31(37(28)49)40-43-41(32-17-20-35(29(2)38(32)50)53-26-14-8-5-11-23-47)45-42(44-40)33-18-21-36(30(3)39(33)51)54-27-15-9-6-12-24-48/h16-21,46-51H,4-15,22-27H2,1-3H3
InChIKeyUONBATWSRXDBQE-UHFFFAOYSA-N
MW747.93 g/mol
LogP7.71
Rot. Bonds24

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

6-[4,6-bis[2-hydroxy-4-(6-hydroxyhexoxy)-3-methylphenyl]-1,3,5-triazin-2-yl]-3-(6-hydroxyhexoxy)-2-methylphenol (PubChem CID 136927194) has the molecular formula C42H57N3O9 and a molecular weight of 747.93 g/mol. Its IUPAC name is 6-[4,6-bis[2-hydroxy-4-(6-hydroxyhexoxy)-3-methylphenyl]-1,3,5-triazin-2-yl]-3-(6-hydroxyhexoxy)-2-methylphenol.

Molecular Properties

Compound Name6-[4,6-bis[2-hydroxy-4-(6-hydroxyhexoxy)-3-methylphenyl]-1,3,5-triazin-2-yl]-3-(6-hydroxyhexoxy)-2-methylphenol
PubChem CID136927194
Molecular FormulaC42H57N3O9
Molecular Weight747.93 g/mol
Exact Mass747.41
IUPAC Name6-[4,6-bis[2-hydroxy-4-(6-hydroxyhexoxy)-3-methylphenyl]-1,3,5-triazin-2-yl]-3-(6-hydroxyhexoxy)-2-methylphenol
SMILESCc1c(OCCCCCCO)ccc(-c2nc(-c3ccc(OCCCCCCO)c(C)c3O)nc(-c3ccc(OCCCCCCO)c(C)c3O)n2)c1O
InChIInChI=1S/C42H57N3O9/c1-28-34(52-25-13-7-4-10-22-46)19-16-31(37(28)49)40-43-41(32-17-20-35(29(2)38(32)50)53-26-14-8-5-11-23-47)45-42(44-40)33-18-21-36(30(3)39(33)51)54-27-15-9-6-12-24-48/h16-21,46-51H,4-15,22-27H2,1-3H3
InChIKeyUONBATWSRXDBQE-UHFFFAOYSA-N
XLogP7.71
TPSA187.74 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms54
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500747.93
LogP ≤ 57.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

6-[4-[4,6-bis[2-hydroxy-3-methyl-4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]-1,3,5-triazin-2-yl]-3-hydroxy-2-methylphenoxy]hexyl 2-methylprop-2-enoate
CID 136927202
methyl 2-[4-[4,6-bis(4-hexoxy-2-hydroxy-3-methylphenyl)-1,3,5-triazin-2-yl]-3-hydroxy-2-methylphenoxy]propanoate
CID 169156363
6-[4,6-bis[2-hydroxy-4-[2-(2-hydroxy-3-methoxypropoxy)ethoxy]-3-methylphenyl]-1,3,5-triazin-2-yl]-3-[2-(2-hydroxy-3-methoxypropoxy)ethoxy]-2-methylphenol
CID 135977712
3-butoxy-2-methyl-6-(1,3,5-triazin-2-yl)phenol
CID 146455664
6-[4-[4,6-bis[2-hydroxy-3-methyl-4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]-1,3,5-triazin-2-yl]-3-cyano-2-methylphenoxy]hexyl 2-methylprop-2-enoate
CID 163554049
2-[6-[4,6-bis[4-butoxy-2-(2-hydroxyethoxy)-3-methylphenyl]-1,3,5-triazin-2-yl]-3-butoxy-2-methylphenoxy]ethanol
CID 171784743
3-[2-hydroxy-4-(3-hydroxypropoxy)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 137378260
6-[4,6-bis(2-hydroxy-4-methoxy-3-methylphenyl)-1,3,5-triazin-2-yl]-2,3-dimethylphenol
CID 137252928
4-(7-hydroxyheptoxy)-2,3,6-trimethylphenol
CID 10659422
4-[(2-ethyl-6-methyl-3-pyridinyl)oxy]butan-1-ol
CID 103175334
6-[4-(2-hydroxy-4-methoxy-3-methylphenyl)-6-(4-methoxy-2,3-dimethylphenyl)-1,3,5-triazin-2-yl]-2,3-dimethylphenol
CID 137252926
2-[4-(2-hydroxyethoxy)-2,3-dimethylphenoxy]ethanol
CID 14025005

Frequently Asked Questions

What is the IUPAC name of 6-[4,6-bis[2-hydroxy-4-(6-hydroxyhexoxy)-3-methylphenyl]-1,3,5-triazin-2-yl]-3-(6-hydroxyhexoxy)-2-methylphenol?
The IUPAC name of 6-[4,6-bis[2-hydroxy-4-(6-hydroxyhexoxy)-3-methylphenyl]-1,3,5-triazin-2-yl]-3-(6-hydroxyhexoxy)-2-methylphenol (CID 136927194) is 6-[4,6-bis[2-hydroxy-4-(6-hydroxyhexoxy)-3-methylphenyl]-1,3,5-triazin-2-yl]-3-(6-hydroxyhexoxy)-2-methylphenol.
What is the SMILES notation for 6-[4,6-bis[2-hydroxy-4-(6-hydroxyhexoxy)-3-methylphenyl]-1,3,5-triazin-2-yl]-3-(6-hydroxyhexoxy)-2-methylphenol?
The canonical SMILES for 6-[4,6-bis[2-hydroxy-4-(6-hydroxyhexoxy)-3-methylphenyl]-1,3,5-triazin-2-yl]-3-(6-hydroxyhexoxy)-2-methylphenol is Cc1c(OCCCCCCO)ccc(-c2nc(-c3ccc(OCCCCCCO)c(C)c3O)nc(-c3ccc(OCCCCCCO)c(C)c3O)n2)c1O.
What is the InChIKey of 6-[4,6-bis[2-hydroxy-4-(6-hydroxyhexoxy)-3-methylphenyl]-1,3,5-triazin-2-yl]-3-(6-hydroxyhexoxy)-2-methylphenol?
The InChIKey is UONBATWSRXDBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H57N3O9/c1-28-34(52-25-13-7-4-10-22-46)19-16-31(37(28)49)40-43-41(32-17-20-35(29(2)38(32)50)53-26-14-8-5-11-23-47)45-42(44-40)33-18-21-36(30(3)39(33)51)54-27-15-9-6-12-24-48/h16-21,46-51H,4-15,22-27H2,1-3H3.
What are the key properties of 6-[4,6-bis[2-hydroxy-4-(6-hydroxyhexoxy)-3-methylphenyl]-1,3,5-triazin-2-yl]-3-(6-hydroxyhexoxy)-2-methylphenol?
6-[4,6-bis[2-hydroxy-4-(6-hydroxyhexoxy)-3-methylphenyl]-1,3,5-triazin-2-yl]-3-(6-hydroxyhexoxy)-2-methylphenol has a molecular weight of 747.93 g/mol, XLogP of 7.71, 24 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4,6-bis[2-hydroxy-4-(6-hydroxyhexoxy)-3-methylphenyl]-1,3,5-triazin-2-yl]-3-(6-hydroxyhexoxy)-2-methylphenol is sourced from PubChem (CID 136927194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).