2-[[3-[[3-[[3-ethyl-5-[(3-fluorophenyl)diazenyl]-2-hydroxyphenyl]methyl]-5-[(3-fluorophenyl)diazenyl]-2-hydroxyphenyl]methyl]-5-[(3-fluorophenyl)diazenyl]-2-hydroxyphenyl]methyl]-4-[(3-fluorophenyl)diazenyl]-6-methylphenol

C54H42F4N8O4 — CID 136994162

IUPAC2-[[3-[[3-[[3-ethyl-5-[(3-fluorophenyl)diazenyl]-2-hydroxyphenyl]methyl]-5-[(3-fluorophenyl)diazenyl]-2-hydroxyphenyl]methyl]-5-[(3-fluorophenyl)diazenyl]-2-hydroxyphenyl]methyl]-4-[(3-fluorophenyl)diazenyl]-6-methylphenol
SMILESCCc1cc(/N=N/c2cccc(F)c2)cc(Cc2cc(/N=N/c3cccc(F)c3)cc(Cc3cc(/N=N/c4cccc(F)c4)cc(Cc4cc(/N=N/c5cccc(F)c5)cc(C)c4O)c3O)c2O)c1O
InChIInChI=1S/C54H42F4N8O4/c1-3-32-20-48(64-60-44-13-5-9-40(56)28-44)22-34(52(32)68)18-36-24-50(66-62-46-15-7-11-42(58)30-46)26-38(54(36)70)19-37-25-49(65-61-45-14-6-10-41(57)29-45)23-35(53(37)69)17-33-21-47(16-31(2)51(33)67)63-59-43-12-4-8-39(55)27-43/h4-16,20-30,67-70H,3,17-19H2,1-2H3/b63-59+,64-60+,65-61+,66-62+
InChIKeyWWULWQAKQUGZGA-KODNBRPGSA-N
MW942.97 g/mol
LogP16.37
Rot. Bonds15

About 2-[[3-[[3-[[3-ethyl-5-[(3-fluorophenyl)diazenyl]-2-hydroxyphenyl]methyl]-5-[(3-fluorophenyl)diazenyl]-2-hydroxyphenyl]methyl]-5-[(3-fluorophenyl)diazenyl]-2-hydroxyphenyl]methyl]-4-[(3-fluorophenyl)diazenyl]-6-methylphenol

2-[[3-[[3-[[3-ethyl-5-[(3-fluorophenyl)diazenyl]-2-hydroxyphenyl]methyl]-5-[(3-fluorophenyl)diazenyl]-2-hydroxyphenyl]methyl]-5-[(3-fluorophenyl)diazenyl]-2-hydroxyphenyl]methyl]-4-[(3-fluorophenyl)diazenyl]-6-methylphenol (PubChem CID 136994162) has the molecular formula C54H42F4N8O4 and a molecular weight of 942.97 g/mol. Its IUPAC name is 2-[[3-[[3-[[3-ethyl-5-[(3-fluorophenyl)diazenyl]-2-hydroxyphenyl]methyl]-5-[(3-fluorophenyl)diazenyl]-2-hydroxyphenyl]methyl]-5-[(3-fluorophenyl)diazenyl]-2-hydroxyphenyl]methyl]-4-[(3-fluorophenyl)diazenyl]-6-methylphenol.

Molecular Properties

Compound Name2-[[3-[[3-[[3-ethyl-5-[(3-fluorophenyl)diazenyl]-2-hydroxyphenyl]methyl]-5-[(3-fluorophenyl)diazenyl]-2-hydroxyphenyl]methyl]-5-[(3-fluorophenyl)diazenyl]-2-hydroxyphenyl]methyl]-4-[(3-fluorophenyl)diazenyl]-6-methylphenol
PubChem CID136994162
Molecular FormulaC54H42F4N8O4
Molecular Weight942.97 g/mol
Exact Mass942.33
IUPAC Name2-[[3-[[3-[[3-ethyl-5-[(3-fluorophenyl)diazenyl]-2-hydroxyphenyl]methyl]-5-[(3-fluorophenyl)diazenyl]-2-hydroxyphenyl]methyl]-5-[(3-fluorophenyl)diazenyl]-2-hydroxyphenyl]methyl]-4-[(3-fluorophenyl)diazenyl]-6-methylphenol
SMILESCCc1cc(/N=N/c2cccc(F)c2)cc(Cc2cc(/N=N/c3cccc(F)c3)cc(Cc3cc(/N=N/c4cccc(F)c4)cc(Cc4cc(/N=N/c5cccc(F)c5)cc(C)c4O)c3O)c2O)c1O
InChIInChI=1S/C54H42F4N8O4/c1-3-32-20-48(64-60-44-13-5-9-40(56)28-44)22-34(52(32)68)18-36-24-50(66-62-46-15-7-11-42(58)30-46)26-38(54(36)70)19-37-25-49(65-61-45-14-6-10-41(57)29-45)23-35(53(37)69)17-33-21-47(16-31(2)51(33)67)63-59-43-12-4-8-39(55)27-43/h4-16,20-30,67-70H,3,17-19H2,1-2H3/b63-59+,64-60+,65-61+,66-62+
InChIKeyWWULWQAKQUGZGA-KODNBRPGSA-N
XLogP16.37
TPSA179.80 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500942.97
LogP ≤ 516.37
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[3-[[3-ethyl-5-[(3-fluorophenyl)diazenyl]-2-hydroxyphenyl]methyl]-5-[(3-fluorophenyl)diazenyl]-2-hydroxyphenyl]methyl]-5-[(3-fluorophenyl)diazenyl]-2-hydroxyphenyl]methyl]-4-[(3-fluorophenyl)diazenyl]-6-methylphenol?
The IUPAC name of 2-[[3-[[3-[[3-ethyl-5-[(3-fluorophenyl)diazenyl]-2-hydroxyphenyl]methyl]-5-[(3-fluorophenyl)diazenyl]-2-hydroxyphenyl]methyl]-5-[(3-fluorophenyl)diazenyl]-2-hydroxyphenyl]methyl]-4-[(3-fluorophenyl)diazenyl]-6-methylphenol (CID 136994162) is 2-[[3-[[3-[[3-ethyl-5-[(3-fluorophenyl)diazenyl]-2-hydroxyphenyl]methyl]-5-[(3-fluorophenyl)diazenyl]-2-hydroxyphenyl]methyl]-5-[(3-fluorophenyl)diazenyl]-2-hydroxyphenyl]methyl]-4-[(3-fluorophenyl)diazenyl]-6-methylphenol.
What is the SMILES notation for 2-[[3-[[3-[[3-ethyl-5-[(3-fluorophenyl)diazenyl]-2-hydroxyphenyl]methyl]-5-[(3-fluorophenyl)diazenyl]-2-hydroxyphenyl]methyl]-5-[(3-fluorophenyl)diazenyl]-2-hydroxyphenyl]methyl]-4-[(3-fluorophenyl)diazenyl]-6-methylphenol?
The canonical SMILES for 2-[[3-[[3-[[3-ethyl-5-[(3-fluorophenyl)diazenyl]-2-hydroxyphenyl]methyl]-5-[(3-fluorophenyl)diazenyl]-2-hydroxyphenyl]methyl]-5-[(3-fluorophenyl)diazenyl]-2-hydroxyphenyl]methyl]-4-[(3-fluorophenyl)diazenyl]-6-methylphenol is CCc1cc(/N=N/c2cccc(F)c2)cc(Cc2cc(/N=N/c3cccc(F)c3)cc(Cc3cc(/N=N/c4cccc(F)c4)cc(Cc4cc(/N=N/c5cccc(F)c5)cc(C)c4O)c3O)c2O)c1O.
What is the InChIKey of 2-[[3-[[3-[[3-ethyl-5-[(3-fluorophenyl)diazenyl]-2-hydroxyphenyl]methyl]-5-[(3-fluorophenyl)diazenyl]-2-hydroxyphenyl]methyl]-5-[(3-fluorophenyl)diazenyl]-2-hydroxyphenyl]methyl]-4-[(3-fluorophenyl)diazenyl]-6-methylphenol?
The InChIKey is WWULWQAKQUGZGA-KODNBRPGSA-N. The full InChI is InChI=1S/C54H42F4N8O4/c1-3-32-20-48(64-60-44-13-5-9-40(56)28-44)22-34(52(32)68)18-36-24-50(66-62-46-15-7-11-42(58)30-46)26-38(54(36)70)19-37-25-49(65-61-45-14-6-10-41(57)29-45)23-35(53(37)69)17-33-21-47(16-31(2)51(33)67)63-59-43-12-4-8-39(55)27-43/h4-16,20-30,67-70H,3,17-19H2,1-2H3/b63-59+,64-60+,65-61+,66-62+.
What are the key properties of 2-[[3-[[3-[[3-ethyl-5-[(3-fluorophenyl)diazenyl]-2-hydroxyphenyl]methyl]-5-[(3-fluorophenyl)diazenyl]-2-hydroxyphenyl]methyl]-5-[(3-fluorophenyl)diazenyl]-2-hydroxyphenyl]methyl]-4-[(3-fluorophenyl)diazenyl]-6-methylphenol?
2-[[3-[[3-[[3-ethyl-5-[(3-fluorophenyl)diazenyl]-2-hydroxyphenyl]methyl]-5-[(3-fluorophenyl)diazenyl]-2-hydroxyphenyl]methyl]-5-[(3-fluorophenyl)diazenyl]-2-hydroxyphenyl]methyl]-4-[(3-fluorophenyl)diazenyl]-6-methylphenol has a molecular weight of 942.97 g/mol, XLogP of 16.37, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[3-[[3-ethyl-5-[(3-fluorophenyl)diazenyl]-2-hydroxyphenyl]methyl]-5-[(3-fluorophenyl)diazenyl]-2-hydroxyphenyl]methyl]-5-[(3-fluorophenyl)diazenyl]-2-hydroxyphenyl]methyl]-4-[(3-fluorophenyl)diazenyl]-6-methylphenol is sourced from PubChem (CID 136994162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).