2-(4-phenyldiazenylphenoxy)-N,N-bis[2-(4-phenyldiazenylphenoxy)ethyl]ethanamine

C42H39N7O3 — CID 3048674

IUPAC2-(4-phenyldiazenylphenoxy)-N,N-bis[2-(4-phenyldiazenylphenoxy)ethyl]ethanamine
SMILESc1ccc(/N=N/c2ccc(OCCN(CCOc3ccc(/N=N/c4ccccc4)cc3)CCOc3ccc(/N=N/c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C42H39N7O3/c1-4-10-34(11-5-1)43-46-37-16-22-40(23-17-37)50-31-28-49(29-32-51-41-24-18-38(19-25-41)47-44-35-12-6-2-7-13-35)30-33-52-42-26-20-39(21-27-42)48-45-36-14-8-3-9-15-36/h1-27H,28-33H2/b46-43+,47-44+,48-45+
InChIKeyJVFMFBSNARRPCQ-IAXGRCEVSA-N
MW689.82 g/mol
LogP11.77
Rot. Bonds18

About 2-(4-phenyldiazenylphenoxy)-N,N-bis[2-(4-phenyldiazenylphenoxy)ethyl]ethanamine

2-(4-phenyldiazenylphenoxy)-N,N-bis[2-(4-phenyldiazenylphenoxy)ethyl]ethanamine (PubChem CID 3048674) has the molecular formula C42H39N7O3 and a molecular weight of 689.82 g/mol. Its IUPAC name is 2-(4-phenyldiazenylphenoxy)-N,N-bis[2-(4-phenyldiazenylphenoxy)ethyl]ethanamine.

Molecular Properties

Compound Name2-(4-phenyldiazenylphenoxy)-N,N-bis[2-(4-phenyldiazenylphenoxy)ethyl]ethanamine
PubChem CID3048674
Molecular FormulaC42H39N7O3
Molecular Weight689.82 g/mol
Exact Mass689.31
IUPAC Name2-(4-phenyldiazenylphenoxy)-N,N-bis[2-(4-phenyldiazenylphenoxy)ethyl]ethanamine
SMILESc1ccc(/N=N/c2ccc(OCCN(CCOc3ccc(/N=N/c4ccccc4)cc3)CCOc3ccc(/N=N/c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C42H39N7O3/c1-4-10-34(11-5-1)43-46-37-16-22-40(23-17-37)50-31-28-49(29-32-51-41-24-18-38(19-25-41)47-44-35-12-6-2-7-13-35)30-33-52-42-26-20-39(21-27-42)48-45-36-14-8-3-9-15-36/h1-27H,28-33H2/b46-43+,47-44+,48-45+
InChIKeyJVFMFBSNARRPCQ-IAXGRCEVSA-N
XLogP11.77
TPSA105.09 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.82
LogP ≤ 511.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-phenyldiazenylphenoxy)-N,N-bis[2-(4-phenyldiazenylphenoxy)ethyl]ethanamine?
The IUPAC name of 2-(4-phenyldiazenylphenoxy)-N,N-bis[2-(4-phenyldiazenylphenoxy)ethyl]ethanamine (CID 3048674) is 2-(4-phenyldiazenylphenoxy)-N,N-bis[2-(4-phenyldiazenylphenoxy)ethyl]ethanamine.
What is the SMILES notation for 2-(4-phenyldiazenylphenoxy)-N,N-bis[2-(4-phenyldiazenylphenoxy)ethyl]ethanamine?
The canonical SMILES for 2-(4-phenyldiazenylphenoxy)-N,N-bis[2-(4-phenyldiazenylphenoxy)ethyl]ethanamine is c1ccc(/N=N/c2ccc(OCCN(CCOc3ccc(/N=N/c4ccccc4)cc3)CCOc3ccc(/N=N/c4ccccc4)cc3)cc2)cc1.
What is the InChIKey of 2-(4-phenyldiazenylphenoxy)-N,N-bis[2-(4-phenyldiazenylphenoxy)ethyl]ethanamine?
The InChIKey is JVFMFBSNARRPCQ-IAXGRCEVSA-N. The full InChI is InChI=1S/C42H39N7O3/c1-4-10-34(11-5-1)43-46-37-16-22-40(23-17-37)50-31-28-49(29-32-51-41-24-18-38(19-25-41)47-44-35-12-6-2-7-13-35)30-33-52-42-26-20-39(21-27-42)48-45-36-14-8-3-9-15-36/h1-27H,28-33H2/b46-43+,47-44+,48-45+.
What are the key properties of 2-(4-phenyldiazenylphenoxy)-N,N-bis[2-(4-phenyldiazenylphenoxy)ethyl]ethanamine?
2-(4-phenyldiazenylphenoxy)-N,N-bis[2-(4-phenyldiazenylphenoxy)ethyl]ethanamine has a molecular weight of 689.82 g/mol, XLogP of 11.77, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenyldiazenylphenoxy)-N,N-bis[2-(4-phenyldiazenylphenoxy)ethyl]ethanamine is sourced from PubChem (CID 3048674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).