[4-[(4-decoxyphenyl)diazenyl]phenyl] 4-[[3-[[4-[4-[(4-decoxyphenyl)diazenyl]phenoxy]carbonylphenyl]methylideneamino]phenyl]iminomethyl]benzoate

C66H72N6O6 — CID 102302528

IUPAC[4-[(4-decoxyphenyl)diazenyl]phenyl] 4-[[3-[[4-[4-[(4-decoxyphenyl)diazenyl]phenoxy]carbonylphenyl]methylideneamino]phenyl]iminomethyl]benzoate
SMILESCCCCCCCCCCOc1ccc(/N=N/c2ccc(OC(=O)c3ccc(/C=N/c4cccc(/N=C/c5ccc(C(=O)Oc6ccc(/N=N/c7ccc(OCCCCCCCCCC)cc7)cc6)cc5)c4)cc3)cc2)cc1
InChIInChI=1S/C66H72N6O6/c1-3-5-7-9-11-13-15-17-46-75-61-38-30-55(31-39-61)69-71-57-34-42-63(43-35-57)77-65(73)53-26-22-51(23-27-53)49-67-59-20-19-21-60(48-59)68-50-52-24-28-54(29-25-52)66(74)78-64-44-36-58(37-45-64)72-70-56-32-40-62(41-33-56)76-47-18-16-14-12-10-8-6-4-2/h19-45,48-50H,3-18,46-47H2,1-2H3/b67-49+,68-50+,71-69+,72-70+
InChIKeyHXWCHMIQGOXIHE-LFTXAJMVSA-N
MW1045.34 g/mol
LogP19.50
Rot. Bonds32

About [4-[(4-decoxyphenyl)diazenyl]phenyl] 4-[[3-[[4-[4-[(4-decoxyphenyl)diazenyl]phenoxy]carbonylphenyl]methylideneamino]phenyl]iminomethyl]benzoate

[4-[(4-decoxyphenyl)diazenyl]phenyl] 4-[[3-[[4-[4-[(4-decoxyphenyl)diazenyl]phenoxy]carbonylphenyl]methylideneamino]phenyl]iminomethyl]benzoate (PubChem CID 102302528) has the molecular formula C66H72N6O6 and a molecular weight of 1045.34 g/mol. Its IUPAC name is [4-[(4-decoxyphenyl)diazenyl]phenyl] 4-[[3-[[4-[4-[(4-decoxyphenyl)diazenyl]phenoxy]carbonylphenyl]methylideneamino]phenyl]iminomethyl]benzoate.

Molecular Properties

Compound Name[4-[(4-decoxyphenyl)diazenyl]phenyl] 4-[[3-[[4-[4-[(4-decoxyphenyl)diazenyl]phenoxy]carbonylphenyl]methylideneamino]phenyl]iminomethyl]benzoate
PubChem CID102302528
Molecular FormulaC66H72N6O6
Molecular Weight1045.34 g/mol
Exact Mass1044.55
IUPAC Name[4-[(4-decoxyphenyl)diazenyl]phenyl] 4-[[3-[[4-[4-[(4-decoxyphenyl)diazenyl]phenoxy]carbonylphenyl]methylideneamino]phenyl]iminomethyl]benzoate
SMILESCCCCCCCCCCOc1ccc(/N=N/c2ccc(OC(=O)c3ccc(/C=N/c4cccc(/N=C/c5ccc(C(=O)Oc6ccc(/N=N/c7ccc(OCCCCCCCCCC)cc7)cc6)cc5)c4)cc3)cc2)cc1
InChIInChI=1S/C66H72N6O6/c1-3-5-7-9-11-13-15-17-46-75-61-38-30-55(31-39-61)69-71-57-34-42-63(43-35-57)77-65(73)53-26-22-51(23-27-53)49-67-59-20-19-21-60(48-59)68-50-52-24-28-54(29-25-52)66(74)78-64-44-36-58(37-45-64)72-70-56-32-40-62(41-33-56)76-47-18-16-14-12-10-8-6-4-2/h19-45,48-50H,3-18,46-47H2,1-2H3/b67-49+,68-50+,71-69+,72-70+
InChIKeyHXWCHMIQGOXIHE-LFTXAJMVSA-N
XLogP19.50
TPSA145.22 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds32
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001045.34
LogP ≤ 519.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(4-decoxyphenyl)diazenyl]phenyl] 3-[[4-[4-[(4-decoxyphenyl)diazenyl]phenoxy]carbonylphenyl]methylideneamino]benzoate
CID 102302521
[4-[[3-[[4-(4-decoxybenzoyl)oxyphenyl]methylideneamino]phenyl]iminomethyl]phenyl] 4-decoxybenzoate
CID 101148419
[4-[4-[[4-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenyl]iminomethyl]phenoxy]carbonylphenyl] 4-hexadecoxybenzoate
CID 122226106
[4-[[4-[[4-(4-heptoxybenzoyl)oxyphenyl]iminomethyl]phenyl]methylideneamino]phenyl] 4-heptoxybenzoate
CID 102158254
[3-[4-[(4-tetradecoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-hexoxyphenyl)iminomethyl]benzoate
CID 102214417
[4-[[4-[2-[4-[[4-(4-hexoxybenzoyl)oxyphenyl]methylideneamino]phenoxy]ethoxy]phenyl]iminomethyl]phenyl] 4-hexoxybenzoate
CID 102027755
[4-(naphthalen-2-yliminomethyl)phenyl] 4-tetradecoxybenzoate
CID 100955615
[4-[(3-iodophenyl)iminomethyl]phenyl] 4-butoxybenzoate
CID 101016344
[4-(4-dodecoxybenzoyl)oxyphenyl] 3-[[4-(4-dodecoxybenzoyl)oxyphenyl]iminomethyl]benzoate
CID 101034294
[4-[[3-(4-dodecoxybenzoyl)oxyphenyl]diazenyl]phenyl] 4-dodecoxybenzoate
CID 102113240
(3-methylphenyl) 4-[(4-hexoxyphenyl)methylideneamino]benzoate
CID 101042818
[3-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyphenyl] 4-[(4-hexadecoxyphenyl)diazenyl]benzoate
CID 102582644

Frequently Asked Questions

What is the IUPAC name of [4-[(4-decoxyphenyl)diazenyl]phenyl] 4-[[3-[[4-[4-[(4-decoxyphenyl)diazenyl]phenoxy]carbonylphenyl]methylideneamino]phenyl]iminomethyl]benzoate?
The IUPAC name of [4-[(4-decoxyphenyl)diazenyl]phenyl] 4-[[3-[[4-[4-[(4-decoxyphenyl)diazenyl]phenoxy]carbonylphenyl]methylideneamino]phenyl]iminomethyl]benzoate (CID 102302528) is [4-[(4-decoxyphenyl)diazenyl]phenyl] 4-[[3-[[4-[4-[(4-decoxyphenyl)diazenyl]phenoxy]carbonylphenyl]methylideneamino]phenyl]iminomethyl]benzoate.
What is the SMILES notation for [4-[(4-decoxyphenyl)diazenyl]phenyl] 4-[[3-[[4-[4-[(4-decoxyphenyl)diazenyl]phenoxy]carbonylphenyl]methylideneamino]phenyl]iminomethyl]benzoate?
The canonical SMILES for [4-[(4-decoxyphenyl)diazenyl]phenyl] 4-[[3-[[4-[4-[(4-decoxyphenyl)diazenyl]phenoxy]carbonylphenyl]methylideneamino]phenyl]iminomethyl]benzoate is CCCCCCCCCCOc1ccc(/N=N/c2ccc(OC(=O)c3ccc(/C=N/c4cccc(/N=C/c5ccc(C(=O)Oc6ccc(/N=N/c7ccc(OCCCCCCCCCC)cc7)cc6)cc5)c4)cc3)cc2)cc1.
What is the InChIKey of [4-[(4-decoxyphenyl)diazenyl]phenyl] 4-[[3-[[4-[4-[(4-decoxyphenyl)diazenyl]phenoxy]carbonylphenyl]methylideneamino]phenyl]iminomethyl]benzoate?
The InChIKey is HXWCHMIQGOXIHE-LFTXAJMVSA-N. The full InChI is InChI=1S/C66H72N6O6/c1-3-5-7-9-11-13-15-17-46-75-61-38-30-55(31-39-61)69-71-57-34-42-63(43-35-57)77-65(73)53-26-22-51(23-27-53)49-67-59-20-19-21-60(48-59)68-50-52-24-28-54(29-25-52)66(74)78-64-44-36-58(37-45-64)72-70-56-32-40-62(41-33-56)76-47-18-16-14-12-10-8-6-4-2/h19-45,48-50H,3-18,46-47H2,1-2H3/b67-49+,68-50+,71-69+,72-70+.
What are the key properties of [4-[(4-decoxyphenyl)diazenyl]phenyl] 4-[[3-[[4-[4-[(4-decoxyphenyl)diazenyl]phenoxy]carbonylphenyl]methylideneamino]phenyl]iminomethyl]benzoate?
[4-[(4-decoxyphenyl)diazenyl]phenyl] 4-[[3-[[4-[4-[(4-decoxyphenyl)diazenyl]phenoxy]carbonylphenyl]methylideneamino]phenyl]iminomethyl]benzoate has a molecular weight of 1045.34 g/mol, XLogP of 19.50, 32 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-decoxyphenyl)diazenyl]phenyl] 4-[[3-[[4-[4-[(4-decoxyphenyl)diazenyl]phenoxy]carbonylphenyl]methylideneamino]phenyl]iminomethyl]benzoate is sourced from PubChem (CID 102302528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).