2-[[2-[(2-hydroxy-3-methoxy-5-phenyldiazenylphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]-6-methoxy-4-phenyldiazenylphenol

C42H36N6O4 — CID 136879582

IUPAC2-[[2-[(2-hydroxy-3-methoxy-5-phenyldiazenylphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]-6-methoxy-4-phenyldiazenylphenol
SMILESCOc1cc(/N=N/c2ccccc2)cc(/C=N/C(c2ccccc2)C(/N=C/c2cc(/N=N/c3ccccc3)cc(OC)c2O)c2ccccc2)c1O
InChIInChI=1S/C42H36N6O4/c1-51-37-25-35(47-45-33-19-11-5-12-20-33)23-31(41(37)49)27-43-39(29-15-7-3-8-16-29)40(30-17-9-4-10-18-30)44-28-32-24-36(26-38(52-2)42(32)50)48-46-34-21-13-6-14-22-34/h3-28,39-40,49-50H,1-2H3/b43-27+,44-28+,47-45+,48-46+
InChIKeyKBMSAARPLCWMJW-IWFWRNQJSA-N
MW688.79 g/mol
LogP10.97
Rot. Bonds13

About 2-[[2-[(2-hydroxy-3-methoxy-5-phenyldiazenylphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]-6-methoxy-4-phenyldiazenylphenol

2-[[2-[(2-hydroxy-3-methoxy-5-phenyldiazenylphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]-6-methoxy-4-phenyldiazenylphenol (PubChem CID 136879582) has the molecular formula C42H36N6O4 and a molecular weight of 688.79 g/mol. Its IUPAC name is 2-[[2-[(2-hydroxy-3-methoxy-5-phenyldiazenylphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]-6-methoxy-4-phenyldiazenylphenol.

Molecular Properties

Compound Name2-[[2-[(2-hydroxy-3-methoxy-5-phenyldiazenylphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]-6-methoxy-4-phenyldiazenylphenol
PubChem CID136879582
Molecular FormulaC42H36N6O4
Molecular Weight688.79 g/mol
Exact Mass688.28
IUPAC Name2-[[2-[(2-hydroxy-3-methoxy-5-phenyldiazenylphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]-6-methoxy-4-phenyldiazenylphenol
SMILESCOc1cc(/N=N/c2ccccc2)cc(/C=N/C(c2ccccc2)C(/N=C/c2cc(/N=N/c3ccccc3)cc(OC)c2O)c2ccccc2)c1O
InChIInChI=1S/C42H36N6O4/c1-51-37-25-35(47-45-33-19-11-5-12-20-33)23-31(41(37)49)27-43-39(29-15-7-3-8-16-29)40(30-17-9-4-10-18-30)44-28-32-24-36(26-38(52-2)42(32)50)48-46-34-21-13-6-14-22-34/h3-28,39-40,49-50H,1-2H3/b43-27+,44-28+,47-45+,48-46+
InChIKeyKBMSAARPLCWMJW-IWFWRNQJSA-N
XLogP10.97
TPSA133.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.79
LogP ≤ 510.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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'}

Analyze 2-[[2-[(2-hydroxy-3-methoxy-5-phenyldiazenylphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]-6-methoxy-4-phenyldiazenylphenol with MolForge

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Related Compounds

2-[(4-ethylphenyl)iminomethyl]-6-methoxy-4-phenyldiazenylphenol
CID 137266716
1-[(E)-(2-hydroxy-3-methoxy-5-phenyldiazenylphenyl)methylideneamino]-3-(4-methylphenyl)thiourea
CID 136689084
3-[[(1R,2R)-2-[[2,3-dihydroxy-4-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]phenyl]methylideneamino]-1,2-diphenylethyl]iminomethyl]-6-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]benzene-1,2-diol
CID 177394773
2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]iminomethyl]-6-methoxyphenol
CID 136861229
2-[[3-[(E)-(carbamothioylhydrazinylidene)methyl]-4-hydroxy-5-methoxyphenyl]diazenyl]benzoic acid
CID 135429988
2-methoxy-6-[(phenylhydrazinylidene)methyl]-4-propan-2-ylphenol
CID 169382296
5-[(4-butylphenyl)diazenyl]-2-hydroxy-3-methoxybenzaldehyde
CID 139070161
2-[[(1S,2S)-2-[(2-hydroxy-5-methylphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]-4-methylphenol
CID 136866110
cobalt;2-[[(1S,2R)-2-[(2-hydroxyphenyl)methylideneamino]-1,2-bis(2-methoxyphenyl)ethyl]iminomethyl]phenol
CID 135440453
bis(2-(carbamothioylazanidyliminomethyl)-6-methoxy-4-phenyldiazenylphenolate);iron(4+)
CID 11966035
2-[(Z)-(2-methoxyphenyl)methylideneamino]oxy-N-(4-phenyldiazenylphenyl)acetamide
CID 7664217
methyl (3S)-3-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-phenylpropanoate
CID 135618382

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-hydroxy-3-methoxy-5-phenyldiazenylphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]-6-methoxy-4-phenyldiazenylphenol?
The IUPAC name of 2-[[2-[(2-hydroxy-3-methoxy-5-phenyldiazenylphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]-6-methoxy-4-phenyldiazenylphenol (CID 136879582) is 2-[[2-[(2-hydroxy-3-methoxy-5-phenyldiazenylphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]-6-methoxy-4-phenyldiazenylphenol.
What is the SMILES notation for 2-[[2-[(2-hydroxy-3-methoxy-5-phenyldiazenylphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]-6-methoxy-4-phenyldiazenylphenol?
The canonical SMILES for 2-[[2-[(2-hydroxy-3-methoxy-5-phenyldiazenylphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]-6-methoxy-4-phenyldiazenylphenol is COc1cc(/N=N/c2ccccc2)cc(/C=N/C(c2ccccc2)C(/N=C/c2cc(/N=N/c3ccccc3)cc(OC)c2O)c2ccccc2)c1O.
What is the InChIKey of 2-[[2-[(2-hydroxy-3-methoxy-5-phenyldiazenylphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]-6-methoxy-4-phenyldiazenylphenol?
The InChIKey is KBMSAARPLCWMJW-IWFWRNQJSA-N. The full InChI is InChI=1S/C42H36N6O4/c1-51-37-25-35(47-45-33-19-11-5-12-20-33)23-31(41(37)49)27-43-39(29-15-7-3-8-16-29)40(30-17-9-4-10-18-30)44-28-32-24-36(26-38(52-2)42(32)50)48-46-34-21-13-6-14-22-34/h3-28,39-40,49-50H,1-2H3/b43-27+,44-28+,47-45+,48-46+.
What are the key properties of 2-[[2-[(2-hydroxy-3-methoxy-5-phenyldiazenylphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]-6-methoxy-4-phenyldiazenylphenol?
2-[[2-[(2-hydroxy-3-methoxy-5-phenyldiazenylphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]-6-methoxy-4-phenyldiazenylphenol has a molecular weight of 688.79 g/mol, XLogP of 10.97, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-hydroxy-3-methoxy-5-phenyldiazenylphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]-6-methoxy-4-phenyldiazenylphenol is sourced from PubChem (CID 136879582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).