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

C25H31N3 — CID 122388142

IUPAC2-[4-[1-(2-ethylhexyl)-3,5-dimethyl-4-pyridinylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]propanedinitrile
SMILESCCCCC(CC)CN1C=C(C)C(=c2ccc(=C(C#N)C#N)cc2C)C(C)=C1
InChIInChI=1S/C25H31N3/c1-6-8-9-21(7-2)17-28-15-19(4)25(20(5)16-28)24-11-10-22(12-18(24)3)23(13-26)14-27/h10-12,15-16,21H,6-9,17H2,1-5H3
InChIKeyYBUCLKRJFYREOH-UHFFFAOYSA-N
MW373.54 g/mol
LogP4.68
Rot. Bonds6

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

2-[4-[1-(2-ethylhexyl)-3,5-dimethyl-4-pyridinylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]propanedinitrile (PubChem CID 122388142) has the molecular formula C25H31N3 and a molecular weight of 373.54 g/mol. Its IUPAC name is 2-[4-[1-(2-ethylhexyl)-3,5-dimethyl-4-pyridinylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[4-[1-(2-ethylhexyl)-3,5-dimethyl-4-pyridinylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]propanedinitrile
PubChem CID122388142
Molecular FormulaC25H31N3
Molecular Weight373.54 g/mol
Exact Mass373.25
IUPAC Name2-[4-[1-(2-ethylhexyl)-3,5-dimethyl-4-pyridinylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]propanedinitrile
SMILESCCCCC(CC)CN1C=C(C)C(=c2ccc(=C(C#N)C#N)cc2C)C(C)=C1
InChIInChI=1S/C25H31N3/c1-6-8-9-21(7-2)17-28-15-19(4)25(20(5)16-28)24-11-10-22(12-18(24)3)23(13-26)14-27/h10-12,15-16,21H,6-9,17H2,1-5H3
InChIKeyYBUCLKRJFYREOH-UHFFFAOYSA-N
XLogP4.68
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.54
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(2-ethylhexyl)-3,5-dimethyl-4-pyridinylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]propanedinitrile?
The IUPAC name of 2-[4-[1-(2-ethylhexyl)-3,5-dimethyl-4-pyridinylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]propanedinitrile (CID 122388142) is 2-[4-[1-(2-ethylhexyl)-3,5-dimethyl-4-pyridinylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[4-[1-(2-ethylhexyl)-3,5-dimethyl-4-pyridinylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[4-[1-(2-ethylhexyl)-3,5-dimethyl-4-pyridinylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]propanedinitrile is CCCCC(CC)CN1C=C(C)C(=c2ccc(=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-methylcyclohexa-2,5-dien-1-ylidene]propanedinitrile?
The InChIKey is YBUCLKRJFYREOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3/c1-6-8-9-21(7-2)17-28-15-19(4)25(20(5)16-28)24-11-10-22(12-18(24)3)23(13-26)14-27/h10-12,15-16,21H,6-9,17H2,1-5H3.
What are the key properties of 2-[4-[1-(2-ethylhexyl)-3,5-dimethyl-4-pyridinylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]propanedinitrile?
2-[4-[1-(2-ethylhexyl)-3,5-dimethyl-4-pyridinylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]propanedinitrile has a molecular weight of 373.54 g/mol, XLogP of 4.68, 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-methylcyclohexa-2,5-dien-1-ylidene]propanedinitrile is sourced from PubChem (CID 122388142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).