3-[4-[[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]diazenyl]phenyl]prop-2-ynenitrile

C25H22N6 — CID 22956806

IUPAC3-[4-[[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]diazenyl]phenyl]prop-2-ynenitrile
SMILESCCN(CC)c1ccc(/N=N/c2ccc(/N=N/c3ccc(C#CC#N)cc3)cc2)cc1
InChIInChI=1S/C25H22N6/c1-3-31(4-2)25-17-15-24(16-18-25)30-29-23-13-11-22(12-14-23)28-27-21-9-7-20(8-10-21)6-5-19-26/h7-18H,3-4H2,1-2H3/b28-27+,30-29+
InChIKeyOHGFWGUQKCMCIE-XOXGWFOHSA-N
MW406.49 g/mol
LogP7.24
Rot. Bonds7

About 3-[4-[[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]diazenyl]phenyl]prop-2-ynenitrile

3-[4-[[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]diazenyl]phenyl]prop-2-ynenitrile (PubChem CID 22956806) has the molecular formula C25H22N6 and a molecular weight of 406.49 g/mol. Its IUPAC name is 3-[4-[[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]diazenyl]phenyl]prop-2-ynenitrile.

Molecular Properties

Compound Name3-[4-[[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]diazenyl]phenyl]prop-2-ynenitrile
PubChem CID22956806
Molecular FormulaC25H22N6
Molecular Weight406.49 g/mol
Exact Mass406.19
IUPAC Name3-[4-[[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]diazenyl]phenyl]prop-2-ynenitrile
SMILESCCN(CC)c1ccc(/N=N/c2ccc(/N=N/c3ccc(C#CC#N)cc3)cc2)cc1
InChIInChI=1S/C25H22N6/c1-3-31(4-2)25-17-15-24(16-18-25)30-29-23-13-11-22(12-14-23)28-27-21-9-7-20(8-10-21)6-5-19-26/h7-18H,3-4H2,1-2H3/b28-27+,30-29+
InChIKeyOHGFWGUQKCMCIE-XOXGWFOHSA-N
XLogP7.24
TPSA76.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.49
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[4-[[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]diazenyl]phenyl]prop-2-ynenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[4-(diethylamino)phenyl]diazenyl]benzene-1,3,5-tricarbonitrile
CID 71443433
N,N-diethyl-4-[[4-(methylideneamino)phenyl]diazenyl]aniline
CID 140607759
N,N-diethyl-4-[[4-(pyridin-4-yldiazenyl)phenyl]diazenyl]aniline
CID 153313292
N,N-diethyl-4-[(4-methoxyphenyl)diazenyl]aniline
CID 10589059
N,N-diethyl-4-[[4-(pentafluoro-λ6-sulfanyl)phenyl]diazenyl]aniline
CID 122360924
1-N,1-N,4-N,4-N-tetraethylbenzene-1,4-diamine
CID 14438301
tris[2-[4-[(4-cyanophenyl)diazenyl]-N-ethylanilino]ethyl] benzene-1,3,5-tricarboxylate
CID 102471911
1-N,1-N,4-N,4-N-tetraethylbenzene-1,4-diamine;hydrochloride
CID 70262837
N,N-diethyl-4-[(2,4,6-trichlorophenyl)diazenyl]aniline
CID 86120497
4-[2-[10-[2-[4-(diethylamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]-N,N-diethylaniline
CID 15074025
(N-ethyl-4-phenyldiazenylanilino)methanol
CID 59882366
5-[[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 136609205

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]diazenyl]phenyl]prop-2-ynenitrile?
The IUPAC name of 3-[4-[[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]diazenyl]phenyl]prop-2-ynenitrile (CID 22956806) is 3-[4-[[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]diazenyl]phenyl]prop-2-ynenitrile.
What is the SMILES notation for 3-[4-[[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]diazenyl]phenyl]prop-2-ynenitrile?
The canonical SMILES for 3-[4-[[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]diazenyl]phenyl]prop-2-ynenitrile is CCN(CC)c1ccc(/N=N/c2ccc(/N=N/c3ccc(C#CC#N)cc3)cc2)cc1.
What is the InChIKey of 3-[4-[[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]diazenyl]phenyl]prop-2-ynenitrile?
The InChIKey is OHGFWGUQKCMCIE-XOXGWFOHSA-N. The full InChI is InChI=1S/C25H22N6/c1-3-31(4-2)25-17-15-24(16-18-25)30-29-23-13-11-22(12-14-23)28-27-21-9-7-20(8-10-21)6-5-19-26/h7-18H,3-4H2,1-2H3/b28-27+,30-29+.
What are the key properties of 3-[4-[[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]diazenyl]phenyl]prop-2-ynenitrile?
3-[4-[[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]diazenyl]phenyl]prop-2-ynenitrile has a molecular weight of 406.49 g/mol, XLogP of 7.24, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]diazenyl]phenyl]prop-2-ynenitrile is sourced from PubChem (CID 22956806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).