2-ethyl-6-[[2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-5-[[3-(trifluoromethyl)phenyl]diazenyl]phenyl]methyl]-5-[[3-(trifluoromethyl)phenyl]diazenyl]phenyl]methyl]-5-[[3-(trifluoromethyl)phenyl]diazenyl]phenyl]methyl]-4-[[3-(trifluoromethyl)phenyl]diazenyl]phenol

C57H40F12N8O4 — CID 136994163

IUPAC2-ethyl-6-[[2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-5-[[3-(trifluoromethyl)phenyl]diazenyl]phenyl]methyl]-5-[[3-(trifluoromethyl)phenyl]diazenyl]phenyl]methyl]-5-[[3-(trifluoromethyl)phenyl]diazenyl]phenyl]methyl]-4-[[3-(trifluoromethyl)phenyl]diazenyl]phenol
SMILESCCc1cc(/N=N/c2cccc(C(F)(F)F)c2)cc(Cc2cc(/N=N/c3cccc(C(F)(F)F)c3)cc(Cc3cc(/N=N/c4cccc(C(F)(F)F)c4)cc(Cc4cc(/N=N/c5cccc(C(F)(F)F)c5)ccc4O)c3O)c2O)c1O
InChIInChI=1S/C57H40F12N8O4/c1-2-31-20-47(75-71-43-12-4-8-39(28-43)55(61,62)63)23-34(51(31)79)18-35-24-49(77-73-45-14-6-10-41(30-45)57(67,68)69)26-37(53(35)81)19-36-25-48(76-72-44-13-5-9-40(29-44)56(64,65)66)22-33(52(36)80)17-32-21-46(15-16-50(32)78)74-70-42-11-3-7-38(27-42)54(58,59)60/h3-16,20-30,78-81H,2,17-19H2,1H3/b74-70+,75-71+,76-72+,77-73+
InChIKeyDXPGANOTTHIMHR-BELQNUNGSA-N
MW1128.97 g/mol
LogP19.58
Rot. Bonds15

About 2-ethyl-6-[[2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-5-[[3-(trifluoromethyl)phenyl]diazenyl]phenyl]methyl]-5-[[3-(trifluoromethyl)phenyl]diazenyl]phenyl]methyl]-5-[[3-(trifluoromethyl)phenyl]diazenyl]phenyl]methyl]-4-[[3-(trifluoromethyl)phenyl]diazenyl]phenol

2-ethyl-6-[[2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-5-[[3-(trifluoromethyl)phenyl]diazenyl]phenyl]methyl]-5-[[3-(trifluoromethyl)phenyl]diazenyl]phenyl]methyl]-5-[[3-(trifluoromethyl)phenyl]diazenyl]phenyl]methyl]-4-[[3-(trifluoromethyl)phenyl]diazenyl]phenol (PubChem CID 136994163) has the molecular formula C57H40F12N8O4 and a molecular weight of 1128.97 g/mol. Its IUPAC name is 2-ethyl-6-[[2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-5-[[3-(trifluoromethyl)phenyl]diazenyl]phenyl]methyl]-5-[[3-(trifluoromethyl)phenyl]diazenyl]phenyl]methyl]-5-[[3-(trifluoromethyl)phenyl]diazenyl]phenyl]methyl]-4-[[3-(trifluoromethyl)phenyl]diazenyl]phenol.

Molecular Properties

Compound Name2-ethyl-6-[[2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-5-[[3-(trifluoromethyl)phenyl]diazenyl]phenyl]methyl]-5-[[3-(trifluoromethyl)phenyl]diazenyl]phenyl]methyl]-5-[[3-(trifluoromethyl)phenyl]diazenyl]phenyl]methyl]-4-[[3-(trifluoromethyl)phenyl]diazenyl]phenol
PubChem CID136994163
Molecular FormulaC57H40F12N8O4
Molecular Weight1128.97 g/mol
Exact Mass1128.30
IUPAC Name2-ethyl-6-[[2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-5-[[3-(trifluoromethyl)phenyl]diazenyl]phenyl]methyl]-5-[[3-(trifluoromethyl)phenyl]diazenyl]phenyl]methyl]-5-[[3-(trifluoromethyl)phenyl]diazenyl]phenyl]methyl]-4-[[3-(trifluoromethyl)phenyl]diazenyl]phenol
SMILESCCc1cc(/N=N/c2cccc(C(F)(F)F)c2)cc(Cc2cc(/N=N/c3cccc(C(F)(F)F)c3)cc(Cc3cc(/N=N/c4cccc(C(F)(F)F)c4)cc(Cc4cc(/N=N/c5cccc(C(F)(F)F)c5)ccc4O)c3O)c2O)c1O
InChIInChI=1S/C57H40F12N8O4/c1-2-31-20-47(75-71-43-12-4-8-39(28-43)55(61,62)63)23-34(51(31)79)18-35-24-49(77-73-45-14-6-10-41(30-45)57(67,68)69)26-37(53(35)81)19-36-25-48(76-72-44-13-5-9-40(29-44)56(64,65)66)22-33(52(36)80)17-32-21-46(15-16-50(32)78)74-70-42-11-3-7-38(27-42)54(58,59)60/h3-16,20-30,78-81H,2,17-19H2,1H3/b74-70+,75-71+,76-72+,77-73+
InChIKeyDXPGANOTTHIMHR-BELQNUNGSA-N
XLogP19.58
TPSA179.80 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001128.97
LogP ≤ 519.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 2-ethyl-6-[[2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-5-[[3-(trifluoromethyl)phenyl]diazenyl]phenyl]methyl]-5-[[3-(trifluoromethyl)phenyl]diazenyl]phenyl]methyl]-5-[[3-(trifluoromethyl)phenyl]diazenyl]phenyl]methyl]-4-[[3-(trifluoromethyl)phenyl]diazenyl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-[[2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-5-[[3-(trifluoromethyl)phenyl]diazenyl]phenyl]methyl]-5-[[3-(trifluoromethyl)phenyl]diazenyl]phenyl]methyl]-5-[[3-(trifluoromethyl)phenyl]diazenyl]phenyl]methyl]-4-[[3-(trifluoromethyl)phenyl]diazenyl]phenol?
The IUPAC name of 2-ethyl-6-[[2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-5-[[3-(trifluoromethyl)phenyl]diazenyl]phenyl]methyl]-5-[[3-(trifluoromethyl)phenyl]diazenyl]phenyl]methyl]-5-[[3-(trifluoromethyl)phenyl]diazenyl]phenyl]methyl]-4-[[3-(trifluoromethyl)phenyl]diazenyl]phenol (CID 136994163) is 2-ethyl-6-[[2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-5-[[3-(trifluoromethyl)phenyl]diazenyl]phenyl]methyl]-5-[[3-(trifluoromethyl)phenyl]diazenyl]phenyl]methyl]-5-[[3-(trifluoromethyl)phenyl]diazenyl]phenyl]methyl]-4-[[3-(trifluoromethyl)phenyl]diazenyl]phenol.
What is the SMILES notation for 2-ethyl-6-[[2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-5-[[3-(trifluoromethyl)phenyl]diazenyl]phenyl]methyl]-5-[[3-(trifluoromethyl)phenyl]diazenyl]phenyl]methyl]-5-[[3-(trifluoromethyl)phenyl]diazenyl]phenyl]methyl]-4-[[3-(trifluoromethyl)phenyl]diazenyl]phenol?
The canonical SMILES for 2-ethyl-6-[[2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-5-[[3-(trifluoromethyl)phenyl]diazenyl]phenyl]methyl]-5-[[3-(trifluoromethyl)phenyl]diazenyl]phenyl]methyl]-5-[[3-(trifluoromethyl)phenyl]diazenyl]phenyl]methyl]-4-[[3-(trifluoromethyl)phenyl]diazenyl]phenol is CCc1cc(/N=N/c2cccc(C(F)(F)F)c2)cc(Cc2cc(/N=N/c3cccc(C(F)(F)F)c3)cc(Cc3cc(/N=N/c4cccc(C(F)(F)F)c4)cc(Cc4cc(/N=N/c5cccc(C(F)(F)F)c5)ccc4O)c3O)c2O)c1O.
What is the InChIKey of 2-ethyl-6-[[2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-5-[[3-(trifluoromethyl)phenyl]diazenyl]phenyl]methyl]-5-[[3-(trifluoromethyl)phenyl]diazenyl]phenyl]methyl]-5-[[3-(trifluoromethyl)phenyl]diazenyl]phenyl]methyl]-4-[[3-(trifluoromethyl)phenyl]diazenyl]phenol?
The InChIKey is DXPGANOTTHIMHR-BELQNUNGSA-N. The full InChI is InChI=1S/C57H40F12N8O4/c1-2-31-20-47(75-71-43-12-4-8-39(28-43)55(61,62)63)23-34(51(31)79)18-35-24-49(77-73-45-14-6-10-41(30-45)57(67,68)69)26-37(53(35)81)19-36-25-48(76-72-44-13-5-9-40(29-44)56(64,65)66)22-33(52(36)80)17-32-21-46(15-16-50(32)78)74-70-42-11-3-7-38(27-42)54(58,59)60/h3-16,20-30,78-81H,2,17-19H2,1H3/b74-70+,75-71+,76-72+,77-73+.
What are the key properties of 2-ethyl-6-[[2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-5-[[3-(trifluoromethyl)phenyl]diazenyl]phenyl]methyl]-5-[[3-(trifluoromethyl)phenyl]diazenyl]phenyl]methyl]-5-[[3-(trifluoromethyl)phenyl]diazenyl]phenyl]methyl]-4-[[3-(trifluoromethyl)phenyl]diazenyl]phenol?
2-ethyl-6-[[2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-5-[[3-(trifluoromethyl)phenyl]diazenyl]phenyl]methyl]-5-[[3-(trifluoromethyl)phenyl]diazenyl]phenyl]methyl]-5-[[3-(trifluoromethyl)phenyl]diazenyl]phenyl]methyl]-4-[[3-(trifluoromethyl)phenyl]diazenyl]phenol has a molecular weight of 1128.97 g/mol, XLogP of 19.58, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-[[2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-5-[[3-(trifluoromethyl)phenyl]diazenyl]phenyl]methyl]-5-[[3-(trifluoromethyl)phenyl]diazenyl]phenyl]methyl]-5-[[3-(trifluoromethyl)phenyl]diazenyl]phenyl]methyl]-4-[[3-(trifluoromethyl)phenyl]diazenyl]phenol is sourced from PubChem (CID 136994163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).