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

C28H37N3 — CID 87228603

IUPAC2-[4-[3,5-dimethyl-1-(2-propylheptyl)-4-pyridinylidene]-3,5-dimethylcyclohexa-2,5-dien-1-ylidene]propanedinitrile
SMILESCCCCCC(CCC)CN1C=C(C)C(=c2c(C)cc(=C(C#N)C#N)cc2C)C(C)=C1
InChIInChI=1S/C28H37N3/c1-7-9-10-12-24(11-8-2)19-31-17-22(5)28(23(6)18-31)27-20(3)13-25(14-21(27)4)26(15-29)16-30/h13-14,17-18,24H,7-12,19H2,1-6H3
InChIKeySLMWYXDNPMGINM-UHFFFAOYSA-N
MW415.63 g/mol
LogP5.77
Rot. Bonds8

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

2-[4-[3,5-dimethyl-1-(2-propylheptyl)-4-pyridinylidene]-3,5-dimethylcyclohexa-2,5-dien-1-ylidene]propanedinitrile (PubChem CID 87228603) has the molecular formula C28H37N3 and a molecular weight of 415.63 g/mol. Its IUPAC name is 2-[4-[3,5-dimethyl-1-(2-propylheptyl)-4-pyridinylidene]-3,5-dimethylcyclohexa-2,5-dien-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[4-[3,5-dimethyl-1-(2-propylheptyl)-4-pyridinylidene]-3,5-dimethylcyclohexa-2,5-dien-1-ylidene]propanedinitrile
PubChem CID87228603
Molecular FormulaC28H37N3
Molecular Weight415.63 g/mol
Exact Mass415.30
IUPAC Name2-[4-[3,5-dimethyl-1-(2-propylheptyl)-4-pyridinylidene]-3,5-dimethylcyclohexa-2,5-dien-1-ylidene]propanedinitrile
SMILESCCCCCC(CCC)CN1C=C(C)C(=c2c(C)cc(=C(C#N)C#N)cc2C)C(C)=C1
InChIInChI=1S/C28H37N3/c1-7-9-10-12-24(11-8-2)19-31-17-22(5)28(23(6)18-31)27-20(3)13-25(14-21(27)4)26(15-29)16-30/h13-14,17-18,24H,7-12,19H2,1-6H3
InChIKeySLMWYXDNPMGINM-UHFFFAOYSA-N
XLogP5.77
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.63
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3,5-dimethyl-1-(2-propylheptyl)-4-pyridinylidene]-3,5-dimethylcyclohexa-2,5-dien-1-ylidene]propanedinitrile?
The IUPAC name of 2-[4-[3,5-dimethyl-1-(2-propylheptyl)-4-pyridinylidene]-3,5-dimethylcyclohexa-2,5-dien-1-ylidene]propanedinitrile (CID 87228603) is 2-[4-[3,5-dimethyl-1-(2-propylheptyl)-4-pyridinylidene]-3,5-dimethylcyclohexa-2,5-dien-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[4-[3,5-dimethyl-1-(2-propylheptyl)-4-pyridinylidene]-3,5-dimethylcyclohexa-2,5-dien-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[4-[3,5-dimethyl-1-(2-propylheptyl)-4-pyridinylidene]-3,5-dimethylcyclohexa-2,5-dien-1-ylidene]propanedinitrile is CCCCCC(CCC)CN1C=C(C)C(=c2c(C)cc(=C(C#N)C#N)cc2C)C(C)=C1.
What is the InChIKey of 2-[4-[3,5-dimethyl-1-(2-propylheptyl)-4-pyridinylidene]-3,5-dimethylcyclohexa-2,5-dien-1-ylidene]propanedinitrile?
The InChIKey is SLMWYXDNPMGINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3/c1-7-9-10-12-24(11-8-2)19-31-17-22(5)28(23(6)18-31)27-20(3)13-25(14-21(27)4)26(15-29)16-30/h13-14,17-18,24H,7-12,19H2,1-6H3.
What are the key properties of 2-[4-[3,5-dimethyl-1-(2-propylheptyl)-4-pyridinylidene]-3,5-dimethylcyclohexa-2,5-dien-1-ylidene]propanedinitrile?
2-[4-[3,5-dimethyl-1-(2-propylheptyl)-4-pyridinylidene]-3,5-dimethylcyclohexa-2,5-dien-1-ylidene]propanedinitrile has a molecular weight of 415.63 g/mol, XLogP of 5.77, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3,5-dimethyl-1-(2-propylheptyl)-4-pyridinylidene]-3,5-dimethylcyclohexa-2,5-dien-1-ylidene]propanedinitrile is sourced from PubChem (CID 87228603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).