2-[[2-[[3-[[2-[[2-hydroxy-5-[(3-nitrophenyl)diazenyl]phenyl]methylideneamino]phenyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]phenyl]iminomethyl]-4-[(3-nitrophenyl)diazenyl]phenol

C49H40N8O6S2 — CID 136673053

IUPAC2-[[2-[[3-[[2-[[2-hydroxy-5-[(3-nitrophenyl)diazenyl]phenyl]methylideneamino]phenyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]phenyl]iminomethyl]-4-[(3-nitrophenyl)diazenyl]phenol
SMILESCc1cc(C)c(CSc2ccccc2/N=C/c2cc(/N=N/c3cccc([N+](=O)[O-])c3)ccc2O)c(C)c1CSc1ccccc1/N=C/c1cc(/N=N/c2cccc([N+](=O)[O-])c2)ccc1O
InChIInChI=1S/C49H40N8O6S2/c1-31-22-32(2)43(30-65-49-17-7-5-15-45(49)51-28-35-24-39(19-21-47(35)59)55-53-37-11-9-13-41(26-37)57(62)63)33(3)42(31)29-64-48-16-6-4-14-44(48)50-27-34-23-38(18-20-46(34)58)54-52-36-10-8-12-40(25-36)56(60)61/h4-28,58-59H,29-30H2,1-3H3/b50-27+,51-28+,54-52+,55-53+
InChIKeyAFIVYBVPJAUYOA-SXXGGFBQSA-N
MW901.04 g/mol
LogP14.76
Rot. Bonds16

About 2-[[2-[[3-[[2-[[2-hydroxy-5-[(3-nitrophenyl)diazenyl]phenyl]methylideneamino]phenyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]phenyl]iminomethyl]-4-[(3-nitrophenyl)diazenyl]phenol

2-[[2-[[3-[[2-[[2-hydroxy-5-[(3-nitrophenyl)diazenyl]phenyl]methylideneamino]phenyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]phenyl]iminomethyl]-4-[(3-nitrophenyl)diazenyl]phenol (PubChem CID 136673053) has the molecular formula C49H40N8O6S2 and a molecular weight of 901.04 g/mol. Its IUPAC name is 2-[[2-[[3-[[2-[[2-hydroxy-5-[(3-nitrophenyl)diazenyl]phenyl]methylideneamino]phenyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]phenyl]iminomethyl]-4-[(3-nitrophenyl)diazenyl]phenol.

Molecular Properties

Compound Name2-[[2-[[3-[[2-[[2-hydroxy-5-[(3-nitrophenyl)diazenyl]phenyl]methylideneamino]phenyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]phenyl]iminomethyl]-4-[(3-nitrophenyl)diazenyl]phenol
PubChem CID136673053
Molecular FormulaC49H40N8O6S2
Molecular Weight901.04 g/mol
Exact Mass900.25
IUPAC Name2-[[2-[[3-[[2-[[2-hydroxy-5-[(3-nitrophenyl)diazenyl]phenyl]methylideneamino]phenyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]phenyl]iminomethyl]-4-[(3-nitrophenyl)diazenyl]phenol
SMILESCc1cc(C)c(CSc2ccccc2/N=C/c2cc(/N=N/c3cccc([N+](=O)[O-])c3)ccc2O)c(C)c1CSc1ccccc1/N=C/c1cc(/N=N/c2cccc([N+](=O)[O-])c2)ccc1O
InChIInChI=1S/C49H40N8O6S2/c1-31-22-32(2)43(30-65-49-17-7-5-15-45(49)51-28-35-24-39(19-21-47(35)59)55-53-37-11-9-13-41(26-37)57(62)63)33(3)42(31)29-64-48-16-6-4-14-44(48)50-27-34-23-38(18-20-46(34)58)54-52-36-10-8-12-40(25-36)56(60)61/h4-28,58-59H,29-30H2,1-3H3/b50-27+,51-28+,54-52+,55-53+
InChIKeyAFIVYBVPJAUYOA-SXXGGFBQSA-N
XLogP14.76
TPSA200.90 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500901.04
LogP ≤ 514.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[2-[[3-[[2-[[2-hydroxy-5-[(3-nitrophenyl)diazenyl]phenyl]methylideneamino]phenyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]phenyl]iminomethyl]-4-[(3-nitrophenyl)diazenyl]phenol with MolForge

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Related Compounds

2-[[2-[[3-[[2-[[2-hydroxy-5-[(2-nitrophenyl)diazenyl]phenyl]methylideneamino]phenyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]phenyl]iminomethyl]-4-[(2-nitrophenyl)diazenyl]phenol
CID 136673052
4-[(4-fluorophenyl)diazenyl]-2-[[2-[[2-[[2-[[5-[(4-fluorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]phenyl]sulfanylmethyl]phenyl]methylsulfanyl]phenyl]iminomethyl]phenol
CID 136870008
2-[[5-[(3-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-6-methylphenol
CID 135810322
2-methyl-6-[(4-nitrophenyl)diazenyl]phenol
CID 135789847
4-nitro-2-[(4-propan-2-ylphenyl)iminomethyl]phenol
CID 135595250
bis(3-nitrophenyl)diazene
CID 10858607
2-[[4-[(2R)-butan-2-yl]phenyl]iminomethyl]-4-nitrophenol
CID 137043484
2-[(3-methylsulfonylphenyl)iminomethyl]-4-nitrophenol
CID 135855366
2-[[2-(1H-benzimidazol-2-yl)phenyl]iminomethyl]-4-[(4-nitrophenyl)diazenyl]phenol
CID 177450636
2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-5-methylphenol
CID 3111519
3-[(3-hydroxy-2-methylphenyl)diazenyl]-2-methylphenol;nitrobenzene
CID 159495095
2-[[3-[(2-hydroxy-5-phenyldiazenylphenyl)methylideneamino]naphthalen-2-yl]iminomethyl]-4-phenyldiazenylphenol
CID 136823529

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[3-[[2-[[2-hydroxy-5-[(3-nitrophenyl)diazenyl]phenyl]methylideneamino]phenyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]phenyl]iminomethyl]-4-[(3-nitrophenyl)diazenyl]phenol?
The IUPAC name of 2-[[2-[[3-[[2-[[2-hydroxy-5-[(3-nitrophenyl)diazenyl]phenyl]methylideneamino]phenyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]phenyl]iminomethyl]-4-[(3-nitrophenyl)diazenyl]phenol (CID 136673053) is 2-[[2-[[3-[[2-[[2-hydroxy-5-[(3-nitrophenyl)diazenyl]phenyl]methylideneamino]phenyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]phenyl]iminomethyl]-4-[(3-nitrophenyl)diazenyl]phenol.
What is the SMILES notation for 2-[[2-[[3-[[2-[[2-hydroxy-5-[(3-nitrophenyl)diazenyl]phenyl]methylideneamino]phenyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]phenyl]iminomethyl]-4-[(3-nitrophenyl)diazenyl]phenol?
The canonical SMILES for 2-[[2-[[3-[[2-[[2-hydroxy-5-[(3-nitrophenyl)diazenyl]phenyl]methylideneamino]phenyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]phenyl]iminomethyl]-4-[(3-nitrophenyl)diazenyl]phenol is Cc1cc(C)c(CSc2ccccc2/N=C/c2cc(/N=N/c3cccc([N+](=O)[O-])c3)ccc2O)c(C)c1CSc1ccccc1/N=C/c1cc(/N=N/c2cccc([N+](=O)[O-])c2)ccc1O.
What is the InChIKey of 2-[[2-[[3-[[2-[[2-hydroxy-5-[(3-nitrophenyl)diazenyl]phenyl]methylideneamino]phenyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]phenyl]iminomethyl]-4-[(3-nitrophenyl)diazenyl]phenol?
The InChIKey is AFIVYBVPJAUYOA-SXXGGFBQSA-N. The full InChI is InChI=1S/C49H40N8O6S2/c1-31-22-32(2)43(30-65-49-17-7-5-15-45(49)51-28-35-24-39(19-21-47(35)59)55-53-37-11-9-13-41(26-37)57(62)63)33(3)42(31)29-64-48-16-6-4-14-44(48)50-27-34-23-38(18-20-46(34)58)54-52-36-10-8-12-40(25-36)56(60)61/h4-28,58-59H,29-30H2,1-3H3/b50-27+,51-28+,54-52+,55-53+.
What are the key properties of 2-[[2-[[3-[[2-[[2-hydroxy-5-[(3-nitrophenyl)diazenyl]phenyl]methylideneamino]phenyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]phenyl]iminomethyl]-4-[(3-nitrophenyl)diazenyl]phenol?
2-[[2-[[3-[[2-[[2-hydroxy-5-[(3-nitrophenyl)diazenyl]phenyl]methylideneamino]phenyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]phenyl]iminomethyl]-4-[(3-nitrophenyl)diazenyl]phenol has a molecular weight of 901.04 g/mol, XLogP of 14.76, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[3-[[2-[[2-hydroxy-5-[(3-nitrophenyl)diazenyl]phenyl]methylideneamino]phenyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]phenyl]iminomethyl]-4-[(3-nitrophenyl)diazenyl]phenol is sourced from PubChem (CID 136673053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).