bis[4-[(4-decoxyphenyl)diazenyl]phenyl] tridecanedioate

C57H80N4O6 — CID 132525733

IUPACbis[4-[(4-decoxyphenyl)diazenyl]phenyl] tridecanedioate
SMILESCCCCCCCCCCOc1ccc(/N=N/c2ccc(OC(=O)CCCCCCCCCCCC(=O)Oc3ccc(/N=N/c4ccc(OCCCCCCCCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C57H80N4O6/c1-3-5-7-9-11-18-22-26-46-64-52-38-30-48(31-39-52)58-60-50-34-42-54(43-35-50)66-56(62)28-24-20-16-14-13-15-17-21-25-29-57(63)67-55-44-36-51(37-45-55)61-59-49-32-40-53(41-33-49)65-47-27-23-19-12-10-8-6-4-2/h30-45H,3-29,46-47H2,1-2H3/b60-58+,61-59+
InChIKeyDAADCSAHTGELJR-JEAZKISVSA-N
MW917.29 g/mol
LogP18.36
Rot. Bonds38

About bis[4-[(4-decoxyphenyl)diazenyl]phenyl] tridecanedioate

bis[4-[(4-decoxyphenyl)diazenyl]phenyl] tridecanedioate (PubChem CID 132525733) has the molecular formula C57H80N4O6 and a molecular weight of 917.29 g/mol. Its IUPAC name is bis[4-[(4-decoxyphenyl)diazenyl]phenyl] tridecanedioate.

Molecular Properties

Compound Namebis[4-[(4-decoxyphenyl)diazenyl]phenyl] tridecanedioate
PubChem CID132525733
Molecular FormulaC57H80N4O6
Molecular Weight917.29 g/mol
Exact Mass916.61
IUPAC Namebis[4-[(4-decoxyphenyl)diazenyl]phenyl] tridecanedioate
SMILESCCCCCCCCCCOc1ccc(/N=N/c2ccc(OC(=O)CCCCCCCCCCCC(=O)Oc3ccc(/N=N/c4ccc(OCCCCCCCCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C57H80N4O6/c1-3-5-7-9-11-18-22-26-46-64-52-38-30-48(31-39-52)58-60-50-34-42-54(43-35-50)66-56(62)28-24-20-16-14-13-15-17-21-25-29-57(63)67-55-44-36-51(37-45-55)61-59-49-32-40-53(41-33-49)65-47-27-23-19-12-10-8-6-4-2/h30-45H,3-29,46-47H2,1-2H3/b60-58+,61-59+
InChIKeyDAADCSAHTGELJR-JEAZKISVSA-N
XLogP18.36
TPSA120.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds38
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500917.29
LogP ≤ 518.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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'}

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Related Compounds

[4-[(4-ethoxyphenyl)diazenyl]phenyl] nonanoate
CID 71364904
[4-[(4-ethoxyphenyl)diazenyl]phenyl] tetradecanoate
CID 71414309
[7-oxo-4-[(4-pentoxyphenyl)diazenyl]cyclohepta-1,3,5-trien-1-yl] decanoate
CID 101221648
[4-[4-[5-[4-[(4-butylphenyl)diazenyl]phenoxy]pentanoyloxy]phenyl]phenyl] 5-[4-[(4-butylphenyl)diazenyl]phenoxy]pentanoate
CID 132609961
[4-[(4-butoxyphenyl)diazenyl]phenyl] 3-bromopropanoate
CID 71443458
[4-[(4-acetylphenyl)diazenyl]phenyl] octanoate
CID 71374793
[4-[(4-hexoxyphenyl)diazenyl]phenyl] 6-[(3-methyloxetan-3-yl)methoxy]hexanoate
CID 101089380
[4-[(4-heptoxyphenyl)diazenyl]phenyl] 6-[(3-methyloxetan-3-yl)methoxy]hexanoate
CID 101089381
[4-[(4-octoxyphenyl)diazenyl]phenyl] 4-dodecoxybenzoate
CID 102441423
bis(4-heptoxyphenyl)diazene
CID 13087198
[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl] octanoate
CID 102169469
(4-butoxyphenyl)-[4-[8-[4-[(4-butoxyphenyl)diazenyl]phenoxy]octoxy]phenyl]diazene
CID 101490875

Frequently Asked Questions

What is the IUPAC name of bis[4-[(4-decoxyphenyl)diazenyl]phenyl] tridecanedioate?
The IUPAC name of bis[4-[(4-decoxyphenyl)diazenyl]phenyl] tridecanedioate (CID 132525733) is bis[4-[(4-decoxyphenyl)diazenyl]phenyl] tridecanedioate.
What is the SMILES notation for bis[4-[(4-decoxyphenyl)diazenyl]phenyl] tridecanedioate?
The canonical SMILES for bis[4-[(4-decoxyphenyl)diazenyl]phenyl] tridecanedioate is CCCCCCCCCCOc1ccc(/N=N/c2ccc(OC(=O)CCCCCCCCCCCC(=O)Oc3ccc(/N=N/c4ccc(OCCCCCCCCCC)cc4)cc3)cc2)cc1.
What is the InChIKey of bis[4-[(4-decoxyphenyl)diazenyl]phenyl] tridecanedioate?
The InChIKey is DAADCSAHTGELJR-JEAZKISVSA-N. The full InChI is InChI=1S/C57H80N4O6/c1-3-5-7-9-11-18-22-26-46-64-52-38-30-48(31-39-52)58-60-50-34-42-54(43-35-50)66-56(62)28-24-20-16-14-13-15-17-21-25-29-57(63)67-55-44-36-51(37-45-55)61-59-49-32-40-53(41-33-49)65-47-27-23-19-12-10-8-6-4-2/h30-45H,3-29,46-47H2,1-2H3/b60-58+,61-59+.
What are the key properties of bis[4-[(4-decoxyphenyl)diazenyl]phenyl] tridecanedioate?
bis[4-[(4-decoxyphenyl)diazenyl]phenyl] tridecanedioate has a molecular weight of 917.29 g/mol, XLogP of 18.36, 38 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[(4-decoxyphenyl)diazenyl]phenyl] tridecanedioate is sourced from PubChem (CID 132525733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).