2-[4,6-bis(4,5-didecoxy-2-hydroxyphenyl)-1,3,5-triazin-2-yl]-4,5-didecoxyphenol

C81H135N3O9 — CID 136913141

IUPAC2-[4,6-bis(4,5-didecoxy-2-hydroxyphenyl)-1,3,5-triazin-2-yl]-4,5-didecoxyphenol
SMILESCCCCCCCCCCOc1cc(O)c(-c2nc(-c3cc(OCCCCCCCCCC)c(OCCCCCCCCCC)cc3O)nc(-c3cc(OCCCCCCCCCC)c(OCCCCCCCCCC)cc3O)n2)cc1OCCCCCCCCCC
InChIInChI=1S/C81H135N3O9/c1-7-13-19-25-31-37-43-49-55-88-73-61-67(70(85)64-76(73)91-58-52-46-40-34-28-22-16-10-4)79-82-80(68-62-74(89-56-50-44-38-32-26-20-14-8-2)77(65-71(68)86)92-59-53-47-41-35-29-23-17-11-5)84-81(83-79)69-63-75(90-57-51-45-39-33-27-21-15-9-3)78(66-72(69)87)93-60-54-48-42-36-30-24-18-12-6/h61-66,85-87H,7-60H2,1-6H3
InChIKeyIXLDKKXTTOLNEO-UHFFFAOYSA-N
MW1294.98 g/mol
LogP25.11
Rot. Bonds63

About 2-[4,6-bis(4,5-didecoxy-2-hydroxyphenyl)-1,3,5-triazin-2-yl]-4,5-didecoxyphenol

2-[4,6-bis(4,5-didecoxy-2-hydroxyphenyl)-1,3,5-triazin-2-yl]-4,5-didecoxyphenol (PubChem CID 136913141) has the molecular formula C81H135N3O9 and a molecular weight of 1294.98 g/mol. Its IUPAC name is 2-[4,6-bis(4,5-didecoxy-2-hydroxyphenyl)-1,3,5-triazin-2-yl]-4,5-didecoxyphenol.

Molecular Properties

Compound Name2-[4,6-bis(4,5-didecoxy-2-hydroxyphenyl)-1,3,5-triazin-2-yl]-4,5-didecoxyphenol
PubChem CID136913141
Molecular FormulaC81H135N3O9
Molecular Weight1294.98 g/mol
Exact Mass1294.02
IUPAC Name2-[4,6-bis(4,5-didecoxy-2-hydroxyphenyl)-1,3,5-triazin-2-yl]-4,5-didecoxyphenol
SMILESCCCCCCCCCCOc1cc(O)c(-c2nc(-c3cc(OCCCCCCCCCC)c(OCCCCCCCCCC)cc3O)nc(-c3cc(OCCCCCCCCCC)c(OCCCCCCCCCC)cc3O)n2)cc1OCCCCCCCCCC
InChIInChI=1S/C81H135N3O9/c1-7-13-19-25-31-37-43-49-55-88-73-61-67(70(85)64-76(73)91-58-52-46-40-34-28-22-16-10-4)79-82-80(68-62-74(89-56-50-44-38-32-26-20-14-8-2)77(65-71(68)86)92-59-53-47-41-35-29-23-17-11-5)84-81(83-79)69-63-75(90-57-51-45-39-33-27-21-15-9-3)78(66-72(69)87)93-60-54-48-42-36-30-24-18-12-6/h61-66,85-87H,7-60H2,1-6H3
InChIKeyIXLDKKXTTOLNEO-UHFFFAOYSA-N
XLogP25.11
TPSA154.74 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds63
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001294.98
LogP ≤ 525.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[4,6-bis(4,5-didecoxy-2-hydroxyphenyl)-1,3,5-triazin-2-yl]-4,5-didecoxyphenol with MolForge

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Launch Full Analysis

Related Compounds

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]-4-hexyl-5-octoxyphenol
CID 135740037
9,22,23,36,37,50-hexadodecoxytridecacyclo[52.2.2.22,5.212,15.216,19.226,29.230,33.240,43.244,47.06,11.020,25.034,39.048,53]doheptaconta-1(56),2(72),3,5(71),6,8,10,12(70),13,15(69),16(68),17,19(67),20,22,24,26(66),27,29(65),30,32,34,36,38,40,42,44,46,48,50,52,54,57,59,61,63-hexatriacontaene-8,51-diol
CID 134982381
6,7,15,16,24,25,33,34-octapentoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
CID 135414339
1,2,4,5-tetrakis-decoxybenzene
CID 10556791
6,7,15,16,24,25,33,34-octapentoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene
CID 11672595
CID 135081144
CID 135081144
6,7,20,21,34,35-hexapentoxy-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1(42),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,43,45,47-tetracosaene-13,14,27,28,41,42-hexol
CID 136775418
2-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-5-hexoxyphenol
CID 135581689
2-tridecoxyphenol
CID 67178320
4-nonoxybenzene-1,3-diol
CID 66563301
2-(4,6-dibenzyl-1,3,5-triazin-2-yl)-5-hexoxyphenol
CID 151805631

Frequently Asked Questions

What is the IUPAC name of 2-[4,6-bis(4,5-didecoxy-2-hydroxyphenyl)-1,3,5-triazin-2-yl]-4,5-didecoxyphenol?
The IUPAC name of 2-[4,6-bis(4,5-didecoxy-2-hydroxyphenyl)-1,3,5-triazin-2-yl]-4,5-didecoxyphenol (CID 136913141) is 2-[4,6-bis(4,5-didecoxy-2-hydroxyphenyl)-1,3,5-triazin-2-yl]-4,5-didecoxyphenol.
What is the SMILES notation for 2-[4,6-bis(4,5-didecoxy-2-hydroxyphenyl)-1,3,5-triazin-2-yl]-4,5-didecoxyphenol?
The canonical SMILES for 2-[4,6-bis(4,5-didecoxy-2-hydroxyphenyl)-1,3,5-triazin-2-yl]-4,5-didecoxyphenol is CCCCCCCCCCOc1cc(O)c(-c2nc(-c3cc(OCCCCCCCCCC)c(OCCCCCCCCCC)cc3O)nc(-c3cc(OCCCCCCCCCC)c(OCCCCCCCCCC)cc3O)n2)cc1OCCCCCCCCCC.
What is the InChIKey of 2-[4,6-bis(4,5-didecoxy-2-hydroxyphenyl)-1,3,5-triazin-2-yl]-4,5-didecoxyphenol?
The InChIKey is IXLDKKXTTOLNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H135N3O9/c1-7-13-19-25-31-37-43-49-55-88-73-61-67(70(85)64-76(73)91-58-52-46-40-34-28-22-16-10-4)79-82-80(68-62-74(89-56-50-44-38-32-26-20-14-8-2)77(65-71(68)86)92-59-53-47-41-35-29-23-17-11-5)84-81(83-79)69-63-75(90-57-51-45-39-33-27-21-15-9-3)78(66-72(69)87)93-60-54-48-42-36-30-24-18-12-6/h61-66,85-87H,7-60H2,1-6H3.
What are the key properties of 2-[4,6-bis(4,5-didecoxy-2-hydroxyphenyl)-1,3,5-triazin-2-yl]-4,5-didecoxyphenol?
2-[4,6-bis(4,5-didecoxy-2-hydroxyphenyl)-1,3,5-triazin-2-yl]-4,5-didecoxyphenol has a molecular weight of 1294.98 g/mol, XLogP of 25.11, 63 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,6-bis(4,5-didecoxy-2-hydroxyphenyl)-1,3,5-triazin-2-yl]-4,5-didecoxyphenol is sourced from PubChem (CID 136913141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).