bis(4-phenyldiazenylphenyl) docosa-10,12-diynedioate

C46H50N4O4 — CID 132523708

IUPACbis(4-phenyldiazenylphenyl) docosa-10,12-diynedioate
SMILESO=C(CCCCCCCCC#CC#CCCCCCCCCC(=O)Oc1ccc(/N=N/c2ccccc2)cc1)Oc1ccc(/N=N/c2ccccc2)cc1
InChIInChI=1S/C46H50N4O4/c51-45(53-43-35-31-41(32-36-43)49-47-39-25-19-17-20-26-39)29-23-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-24-30-46(52)54-44-37-33-42(34-38-44)50-48-40-27-21-18-22-28-40/h17-22,25-28,31-38H,5-16,23-24,29-30H2/b49-47+,50-48+
InChIKeyCYSPRTDZOLOTQQ-RYZURTRPSA-N
MW722.93 g/mol
LogP13.28
Rot. Bonds22

About bis(4-phenyldiazenylphenyl) docosa-10,12-diynedioate

bis(4-phenyldiazenylphenyl) docosa-10,12-diynedioate (PubChem CID 132523708) has the molecular formula C46H50N4O4 and a molecular weight of 722.93 g/mol. Its IUPAC name is bis(4-phenyldiazenylphenyl) docosa-10,12-diynedioate.

Molecular Properties

Compound Namebis(4-phenyldiazenylphenyl) docosa-10,12-diynedioate
PubChem CID132523708
Molecular FormulaC46H50N4O4
Molecular Weight722.93 g/mol
Exact Mass722.38
IUPAC Namebis(4-phenyldiazenylphenyl) docosa-10,12-diynedioate
SMILESO=C(CCCCCCCCC#CC#CCCCCCCCCC(=O)Oc1ccc(/N=N/c2ccccc2)cc1)Oc1ccc(/N=N/c2ccccc2)cc1
InChIInChI=1S/C46H50N4O4/c51-45(53-43-35-31-41(32-36-43)49-47-39-25-19-17-20-26-39)29-23-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-24-30-46(52)54-44-37-33-42(34-38-44)50-48-40-27-21-18-22-28-40/h17-22,25-28,31-38H,5-16,23-24,29-30H2/b49-47+,50-48+
InChIKeyCYSPRTDZOLOTQQ-RYZURTRPSA-N
XLogP13.28
TPSA102.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.93
LogP ≤ 513.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(4-tricosa-10,12-diynoyloxyphenyl)diazenyl]benzoic acid
CID 102039533
diphenyl nonanedioate
CID 18428919
methyl 11-(4-phenyldiazenylphenoxy)undecanoate
CID 151541407
(4-tritylphenyl) 10-bromodeca-5,7,9-triynoate
CID 70698434
[4-[(2-fluorophenyl)diazenyl]phenyl] octadecanoate
CID 101384376
[4-[(4-ethoxyphenyl)diazenyl]phenyl] nonanoate
CID 71364904
bis[4-[(4-decoxyphenyl)diazenyl]phenyl] tridecanedioate
CID 132525733
[4-[(4-ethoxyphenyl)diazenyl]phenyl] tetradecanoate
CID 71414309
[4-[(4-nitrophenyl)diazenyl]phenyl] 6-bromohexanoate
CID 100914903
59-oxo-59-phenoxynonapentacontanoic acid
CID 139682621
52-oxo-52-phenoxydopentacontanoic acid
CID 139682709
50-oxo-50-phenoxypentacontanoic acid
CID 139682644

Frequently Asked Questions

What is the IUPAC name of bis(4-phenyldiazenylphenyl) docosa-10,12-diynedioate?
The IUPAC name of bis(4-phenyldiazenylphenyl) docosa-10,12-diynedioate (CID 132523708) is bis(4-phenyldiazenylphenyl) docosa-10,12-diynedioate.
What is the SMILES notation for bis(4-phenyldiazenylphenyl) docosa-10,12-diynedioate?
The canonical SMILES for bis(4-phenyldiazenylphenyl) docosa-10,12-diynedioate is O=C(CCCCCCCCC#CC#CCCCCCCCCC(=O)Oc1ccc(/N=N/c2ccccc2)cc1)Oc1ccc(/N=N/c2ccccc2)cc1.
What is the InChIKey of bis(4-phenyldiazenylphenyl) docosa-10,12-diynedioate?
The InChIKey is CYSPRTDZOLOTQQ-RYZURTRPSA-N. The full InChI is InChI=1S/C46H50N4O4/c51-45(53-43-35-31-41(32-36-43)49-47-39-25-19-17-20-26-39)29-23-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-24-30-46(52)54-44-37-33-42(34-38-44)50-48-40-27-21-18-22-28-40/h17-22,25-28,31-38H,5-16,23-24,29-30H2/b49-47+,50-48+.
What are the key properties of bis(4-phenyldiazenylphenyl) docosa-10,12-diynedioate?
bis(4-phenyldiazenylphenyl) docosa-10,12-diynedioate has a molecular weight of 722.93 g/mol, XLogP of 13.28, 22 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-phenyldiazenylphenyl) docosa-10,12-diynedioate is sourced from PubChem (CID 132523708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).