2-[4-[1-(2-ethylhexyl)-3,5-dimethyl-4-pyridinylidene]-3,5-dimethylcyclohexa-2,5-dien-1-ylidene]propanedinitrile

C26H33N3 — CID 102277436

IUPAC2-[4-[1-(2-ethylhexyl)-3,5-dimethyl-4-pyridinylidene]-3,5-dimethylcyclohexa-2,5-dien-1-ylidene]propanedinitrile
SMILESCCCCC(CC)CN1C=C(C)C(=c2c(C)cc(=C(C#N)C#N)cc2C)C(C)=C1
InChIInChI=1S/C26H33N3/c1-7-9-10-22(8-2)17-29-15-20(5)26(21(6)16-29)25-18(3)11-23(12-19(25)4)24(13-27)14-28/h11-12,15-16,22H,7-10,17H2,1-6H3
InChIKeyWMWCXNSKAQEUBQ-UHFFFAOYSA-N
MW387.57 g/mol
LogP4.99
Rot. Bonds6

About 2-[4-[1-(2-ethylhexyl)-3,5-dimethyl-4-pyridinylidene]-3,5-dimethylcyclohexa-2,5-dien-1-ylidene]propanedinitrile

2-[4-[1-(2-ethylhexyl)-3,5-dimethyl-4-pyridinylidene]-3,5-dimethylcyclohexa-2,5-dien-1-ylidene]propanedinitrile (PubChem CID 102277436) has the molecular formula C26H33N3 and a molecular weight of 387.57 g/mol. Its IUPAC name is 2-[4-[1-(2-ethylhexyl)-3,5-dimethyl-4-pyridinylidene]-3,5-dimethylcyclohexa-2,5-dien-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[4-[1-(2-ethylhexyl)-3,5-dimethyl-4-pyridinylidene]-3,5-dimethylcyclohexa-2,5-dien-1-ylidene]propanedinitrile
PubChem CID102277436
Molecular FormulaC26H33N3
Molecular Weight387.57 g/mol
Exact Mass387.27
IUPAC Name2-[4-[1-(2-ethylhexyl)-3,5-dimethyl-4-pyridinylidene]-3,5-dimethylcyclohexa-2,5-dien-1-ylidene]propanedinitrile
SMILESCCCCC(CC)CN1C=C(C)C(=c2c(C)cc(=C(C#N)C#N)cc2C)C(C)=C1
InChIInChI=1S/C26H33N3/c1-7-9-10-22(8-2)17-29-15-20(5)26(21(6)16-29)25-18(3)11-23(12-19(25)4)24(13-27)14-28/h11-12,15-16,22H,7-10,17H2,1-6H3
InChIKeyWMWCXNSKAQEUBQ-UHFFFAOYSA-N
XLogP4.99
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.57
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[7-[butyl(methyl)amino]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile
CID 4076033
2-[7-(diethylamino)-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile
CID 5199378
2-{4-[3,5-Dimethyl-1-(2-propyl-heptyl)-1h-pyridin-4-ylidene]-3,5-dimethyl-cyclohexa-2,5-dienylidene}-malononitrile
CID 87228603
2-{3-[2-(Dibutylamino)-1-ethenyl]-5,5-dimethyl-2-cyclohexenylidene} malononitrile
CID 129826367
2-[4-[(3E,5E)-6-fluoroocta-1,3,5-trien-3-yl]-1-methyl-3,4-dihydro-2H-pyridin-5-yl]acetonitrile
CID 143465420
2-{3-[(e)-2-(Dibutylamino)-1-ethenyl]-5,5-dimethyl-2-cyclohexenyliden} malononitrile
CID 90123258
2-[7-(dimethylamino)-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile
CID 9794742
2-[7-(Dihexylamino)-2,3,4,4a,5,6-hexahydronaphthalen-2-ylidene]propanedinitrile
CID 9886146
1-N-(2-ethylhexyl)-4-dicyanomethylene-2,6-dimethyl-1,4-dihydropyridine
CID 16737823
2-[3-[Bis(2-ethylhexyl)amino]cyclohex-2-en-1-ylidene]propanedinitrile
CID 25093736
2-[3-[Bis(2-ethylhexyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
CID 57764392
2-[3-[Bis(2-ethylhexyl)amino]-5-methylcyclohex-2-en-1-ylidene]propanedinitrile
CID 57764398

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(2-ethylhexyl)-3,5-dimethyl-4-pyridinylidene]-3,5-dimethylcyclohexa-2,5-dien-1-ylidene]propanedinitrile?
The IUPAC name of 2-[4-[1-(2-ethylhexyl)-3,5-dimethyl-4-pyridinylidene]-3,5-dimethylcyclohexa-2,5-dien-1-ylidene]propanedinitrile (CID 102277436) is 2-[4-[1-(2-ethylhexyl)-3,5-dimethyl-4-pyridinylidene]-3,5-dimethylcyclohexa-2,5-dien-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[4-[1-(2-ethylhexyl)-3,5-dimethyl-4-pyridinylidene]-3,5-dimethylcyclohexa-2,5-dien-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[4-[1-(2-ethylhexyl)-3,5-dimethyl-4-pyridinylidene]-3,5-dimethylcyclohexa-2,5-dien-1-ylidene]propanedinitrile is CCCCC(CC)CN1C=C(C)C(=c2c(C)cc(=C(C#N)C#N)cc2C)C(C)=C1.
What is the InChIKey of 2-[4-[1-(2-ethylhexyl)-3,5-dimethyl-4-pyridinylidene]-3,5-dimethylcyclohexa-2,5-dien-1-ylidene]propanedinitrile?
The InChIKey is WMWCXNSKAQEUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3/c1-7-9-10-22(8-2)17-29-15-20(5)26(21(6)16-29)25-18(3)11-23(12-19(25)4)24(13-27)14-28/h11-12,15-16,22H,7-10,17H2,1-6H3.
What are the key properties of 2-[4-[1-(2-ethylhexyl)-3,5-dimethyl-4-pyridinylidene]-3,5-dimethylcyclohexa-2,5-dien-1-ylidene]propanedinitrile?
2-[4-[1-(2-ethylhexyl)-3,5-dimethyl-4-pyridinylidene]-3,5-dimethylcyclohexa-2,5-dien-1-ylidene]propanedinitrile has a molecular weight of 387.57 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(2-ethylhexyl)-3,5-dimethyl-4-pyridinylidene]-3,5-dimethylcyclohexa-2,5-dien-1-ylidene]propanedinitrile is sourced from PubChem (CID 102277436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).