2-[[4-[bis(2-ethylhexyl)amino]phenyl]diazenyl]-5-(2-ethylhexanoyl)benzene-1,3-dicarbonitrile

C38H55N5O — CID 118218110

IUPAC2-[[4-[bis(2-ethylhexyl)amino]phenyl]diazenyl]-5-(2-ethylhexanoyl)benzene-1,3-dicarbonitrile
SMILESCCCCC(CC)CN(CC(CC)CCCC)c1ccc(/N=N/c2c(C#N)cc(C(=O)C(CC)CCCC)cc2C#N)cc1
InChIInChI=1S/C38H55N5O/c1-7-13-16-29(10-4)27-43(28-30(11-5)17-14-8-2)36-21-19-35(20-22-36)41-42-37-33(25-39)23-32(24-34(37)26-40)38(44)31(12-6)18-15-9-3/h19-24,29-31H,7-18,27-28H2,1-6H3/b42-41+
InChIKeyUXTHEWWQDIPUEE-WQVHNPAPSA-N
MW597.89 g/mol
LogP11.48
Rot. Bonds21

About 2-[[4-[bis(2-ethylhexyl)amino]phenyl]diazenyl]-5-(2-ethylhexanoyl)benzene-1,3-dicarbonitrile

2-[[4-[bis(2-ethylhexyl)amino]phenyl]diazenyl]-5-(2-ethylhexanoyl)benzene-1,3-dicarbonitrile (PubChem CID 118218110) has the molecular formula C38H55N5O and a molecular weight of 597.89 g/mol. Its IUPAC name is 2-[[4-[bis(2-ethylhexyl)amino]phenyl]diazenyl]-5-(2-ethylhexanoyl)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-[[4-[bis(2-ethylhexyl)amino]phenyl]diazenyl]-5-(2-ethylhexanoyl)benzene-1,3-dicarbonitrile
PubChem CID118218110
Molecular FormulaC38H55N5O
Molecular Weight597.89 g/mol
Exact Mass597.44
IUPAC Name2-[[4-[bis(2-ethylhexyl)amino]phenyl]diazenyl]-5-(2-ethylhexanoyl)benzene-1,3-dicarbonitrile
SMILESCCCCC(CC)CN(CC(CC)CCCC)c1ccc(/N=N/c2c(C#N)cc(C(=O)C(CC)CCCC)cc2C#N)cc1
InChIInChI=1S/C38H55N5O/c1-7-13-16-29(10-4)27-43(28-30(11-5)17-14-8-2)36-21-19-35(20-22-36)41-42-37-33(25-39)23-32(24-34(37)26-40)38(44)31(12-6)18-15-9-3/h19-24,29-31H,7-18,27-28H2,1-6H3/b42-41+
InChIKeyUXTHEWWQDIPUEE-WQVHNPAPSA-N
XLogP11.48
TPSA92.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.89
LogP ≤ 511.48
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'}

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Related Compounds

2-[[4-[bis(2-ethylhexyl)amino]phenyl]diazenyl]-5-(2-methylpropanoyl)benzene-1,3-dicarbonitrile
CID 118218095
2-[[4-[bis(2-ethylhexyl)amino]-2-(methylamino)phenyl]diazenyl]-5-(hexoxymethyl)benzene-1,3-dicarbonitrile
CID 144565113
2-[[4-(diethylamino)phenyl]diazenyl]benzene-1,3,5-tricarbonitrile
CID 71443433
4-[(1,4-dibutyl-5-cyano-6-hydroxy-2-oxo-3-pyridinyl)diazenyl]-N,N-bis(2-ethylhexyl)benzamide
CID 140899728
[4-[3-[4-[4-[bis(2-ethylhexyl)amino]benzoyl]oxyphenyl]-3-oxopropanoyl]phenyl] 4-[bis(2-ethylhexyl)amino]benzoate
CID 139908339
4-[ethyl(2-ethylhexyl)amino]benzaldehyde
CID 87492667
4-ethoxy-N,N-bis(2-ethylhexyl)aniline
CID 59373143
2-methylpropyl 4-[[5-[[4-[bis(2-ethylhexyl)amino]-5-methyl-2-(methylamino)phenyl]diazenyl]-4-cyano-3-methylthiophen-2-yl]diazenyl]benzoate
CID 144635586
2-chloro-4-[[1-(2-ethylhexanoyl)pyrrolidin-3-yl]-(3-methylbutyl)amino]benzonitrile
CID 143704125
3-[[5-cyano-2-hydroxy-1-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyridin-3-yl]diazenyl]-N,N-bis(2-ethylhexyl)benzamide
CID 135140560
N-[5-[[4-[bis(2-ethylhexyl)sulfinamoyl]phenyl]diazenyl]-3-cyano-2-hydroxy-4-methyl-6-oxo-1-pyridinyl]-N,2,2-trimethylbut-3-enamide
CID 137128861
N-[4-(2-ethylhexanoyl)phenyl]acetamide
CID 43337939

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[bis(2-ethylhexyl)amino]phenyl]diazenyl]-5-(2-ethylhexanoyl)benzene-1,3-dicarbonitrile?
The IUPAC name of 2-[[4-[bis(2-ethylhexyl)amino]phenyl]diazenyl]-5-(2-ethylhexanoyl)benzene-1,3-dicarbonitrile (CID 118218110) is 2-[[4-[bis(2-ethylhexyl)amino]phenyl]diazenyl]-5-(2-ethylhexanoyl)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-[[4-[bis(2-ethylhexyl)amino]phenyl]diazenyl]-5-(2-ethylhexanoyl)benzene-1,3-dicarbonitrile?
The canonical SMILES for 2-[[4-[bis(2-ethylhexyl)amino]phenyl]diazenyl]-5-(2-ethylhexanoyl)benzene-1,3-dicarbonitrile is CCCCC(CC)CN(CC(CC)CCCC)c1ccc(/N=N/c2c(C#N)cc(C(=O)C(CC)CCCC)cc2C#N)cc1.
What is the InChIKey of 2-[[4-[bis(2-ethylhexyl)amino]phenyl]diazenyl]-5-(2-ethylhexanoyl)benzene-1,3-dicarbonitrile?
The InChIKey is UXTHEWWQDIPUEE-WQVHNPAPSA-N. The full InChI is InChI=1S/C38H55N5O/c1-7-13-16-29(10-4)27-43(28-30(11-5)17-14-8-2)36-21-19-35(20-22-36)41-42-37-33(25-39)23-32(24-34(37)26-40)38(44)31(12-6)18-15-9-3/h19-24,29-31H,7-18,27-28H2,1-6H3/b42-41+.
What are the key properties of 2-[[4-[bis(2-ethylhexyl)amino]phenyl]diazenyl]-5-(2-ethylhexanoyl)benzene-1,3-dicarbonitrile?
2-[[4-[bis(2-ethylhexyl)amino]phenyl]diazenyl]-5-(2-ethylhexanoyl)benzene-1,3-dicarbonitrile has a molecular weight of 597.89 g/mol, XLogP of 11.48, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[bis(2-ethylhexyl)amino]phenyl]diazenyl]-5-(2-ethylhexanoyl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 118218110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).