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

C34H47N5O — CID 118218095

IUPAC2-[[4-[bis(2-ethylhexyl)amino]phenyl]diazenyl]-5-(2-methylpropanoyl)benzene-1,3-dicarbonitrile
SMILESCCCCC(CC)CN(CC(CC)CCCC)c1ccc(/N=N/c2c(C#N)cc(C(=O)C(C)C)cc2C#N)cc1
InChIInChI=1S/C34H47N5O/c1-7-11-13-26(9-3)23-39(24-27(10-4)14-12-8-2)32-17-15-31(16-18-32)37-38-33-29(21-35)19-28(20-30(33)22-36)34(40)25(5)6/h15-20,25-27H,7-14,23-24H2,1-6H3/b38-37+
InChIKeyUXGDPVGBXXAFQC-HEFFKOSUSA-N
MW541.78 g/mol
LogP9.92
Rot. Bonds17

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

2-[[4-[bis(2-ethylhexyl)amino]phenyl]diazenyl]-5-(2-methylpropanoyl)benzene-1,3-dicarbonitrile (PubChem CID 118218095) has the molecular formula C34H47N5O and a molecular weight of 541.78 g/mol. Its IUPAC name is 2-[[4-[bis(2-ethylhexyl)amino]phenyl]diazenyl]-5-(2-methylpropanoyl)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-[[4-[bis(2-ethylhexyl)amino]phenyl]diazenyl]-5-(2-methylpropanoyl)benzene-1,3-dicarbonitrile
PubChem CID118218095
Molecular FormulaC34H47N5O
Molecular Weight541.78 g/mol
Exact Mass541.38
IUPAC Name2-[[4-[bis(2-ethylhexyl)amino]phenyl]diazenyl]-5-(2-methylpropanoyl)benzene-1,3-dicarbonitrile
SMILESCCCCC(CC)CN(CC(CC)CCCC)c1ccc(/N=N/c2c(C#N)cc(C(=O)C(C)C)cc2C#N)cc1
InChIInChI=1S/C34H47N5O/c1-7-11-13-26(9-3)23-39(24-27(10-4)14-12-8-2)32-17-15-31(16-18-32)37-38-33-29(21-35)19-28(20-30(33)22-36)34(40)25(5)6/h15-20,25-27H,7-14,23-24H2,1-6H3/b38-37+
InChIKeyUXGDPVGBXXAFQC-HEFFKOSUSA-N
XLogP9.92
TPSA92.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.78
LogP ≤ 59.92
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-ethylhexanoyl)benzene-1,3-dicarbonitrile
CID 118218110
2-[[4-(diethylamino)phenyl]diazenyl]benzene-1,3,5-tricarbonitrile
CID 71443433
2-[[4-[bis(2-ethylhexyl)amino]-2-(methylamino)phenyl]diazenyl]-5-(hexoxymethyl)benzene-1,3-dicarbonitrile
CID 144565113
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
1-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-2-methylpropan-1-one
CID 59751506
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
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
5-[(5-cyano-1-cyclohexyl-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]-1-N,1-N,3-N,3-N-tetrakis(2-ethylhexyl)benzene-1,3-dicarboxamide
CID 136992944
(4-benzoyl-3-hydroxyphenyl) 4-[bis(2-ethylhexyl)amino]benzoate
CID 54198861

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[bis(2-ethylhexyl)amino]phenyl]diazenyl]-5-(2-methylpropanoyl)benzene-1,3-dicarbonitrile?
The IUPAC name of 2-[[4-[bis(2-ethylhexyl)amino]phenyl]diazenyl]-5-(2-methylpropanoyl)benzene-1,3-dicarbonitrile (CID 118218095) is 2-[[4-[bis(2-ethylhexyl)amino]phenyl]diazenyl]-5-(2-methylpropanoyl)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-[[4-[bis(2-ethylhexyl)amino]phenyl]diazenyl]-5-(2-methylpropanoyl)benzene-1,3-dicarbonitrile?
The canonical SMILES for 2-[[4-[bis(2-ethylhexyl)amino]phenyl]diazenyl]-5-(2-methylpropanoyl)benzene-1,3-dicarbonitrile is CCCCC(CC)CN(CC(CC)CCCC)c1ccc(/N=N/c2c(C#N)cc(C(=O)C(C)C)cc2C#N)cc1.
What is the InChIKey of 2-[[4-[bis(2-ethylhexyl)amino]phenyl]diazenyl]-5-(2-methylpropanoyl)benzene-1,3-dicarbonitrile?
The InChIKey is UXGDPVGBXXAFQC-HEFFKOSUSA-N. The full InChI is InChI=1S/C34H47N5O/c1-7-11-13-26(9-3)23-39(24-27(10-4)14-12-8-2)32-17-15-31(16-18-32)37-38-33-29(21-35)19-28(20-30(33)22-36)34(40)25(5)6/h15-20,25-27H,7-14,23-24H2,1-6H3/b38-37+.
What are the key properties of 2-[[4-[bis(2-ethylhexyl)amino]phenyl]diazenyl]-5-(2-methylpropanoyl)benzene-1,3-dicarbonitrile?
2-[[4-[bis(2-ethylhexyl)amino]phenyl]diazenyl]-5-(2-methylpropanoyl)benzene-1,3-dicarbonitrile has a molecular weight of 541.78 g/mol, XLogP of 9.92, 17 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-methylpropanoyl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 118218095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).