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

C36H43N3 — CID 87228450

IUPAC2-[4-[2-[4-[3,5-dimethyl-1-(2-propylheptyl)-4-pyridinylidene]-3,5-dimethylcyclohexa-2,5-dien-1-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile
SMILESCCCCCC(CCC)CN1C=C(C)C(=c2c(C)cc(=CC=c3ccc(=C(C#N)C#N)cc3)cc2C)C(C)=C1
InChIInChI=1S/C36H43N3/c1-7-9-10-12-31(11-8-2)25-39-23-28(5)36(29(6)24-39)35-26(3)19-32(20-27(35)4)14-13-30-15-17-33(18-16-30)34(21-37)22-38/h13-20,23-24,31H,7-12,25H2,1-6H3
InChIKeyHMIWNFNOTVNLEF-UHFFFAOYSA-N
MW517.76 g/mol
LogP6.03
Rot. Bonds9

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

2-[4-[2-[4-[3,5-dimethyl-1-(2-propylheptyl)-4-pyridinylidene]-3,5-dimethylcyclohexa-2,5-dien-1-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile (PubChem CID 87228450) has the molecular formula C36H43N3 and a molecular weight of 517.76 g/mol. Its IUPAC name is 2-[4-[2-[4-[3,5-dimethyl-1-(2-propylheptyl)-4-pyridinylidene]-3,5-dimethylcyclohexa-2,5-dien-1-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[4-[2-[4-[3,5-dimethyl-1-(2-propylheptyl)-4-pyridinylidene]-3,5-dimethylcyclohexa-2,5-dien-1-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile
PubChem CID87228450
Molecular FormulaC36H43N3
Molecular Weight517.76 g/mol
Exact Mass517.35
IUPAC Name2-[4-[2-[4-[3,5-dimethyl-1-(2-propylheptyl)-4-pyridinylidene]-3,5-dimethylcyclohexa-2,5-dien-1-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile
SMILESCCCCCC(CCC)CN1C=C(C)C(=c2c(C)cc(=CC=c3ccc(=C(C#N)C#N)cc3)cc2C)C(C)=C1
InChIInChI=1S/C36H43N3/c1-7-9-10-12-31(11-8-2)25-39-23-28(5)36(29(6)24-39)35-26(3)19-32(20-27(35)4)14-13-30-15-17-33(18-16-30)34(21-37)22-38/h13-20,23-24,31H,7-12,25H2,1-6H3
InChIKeyHMIWNFNOTVNLEF-UHFFFAOYSA-N
XLogP6.03
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.76
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[4-[2-[4-[3,5-dimethyl-1-(2-propylheptyl)-4-pyridinylidene]-3,5-dimethylcyclohexa-2,5-dien-1-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-[3,5-dimethyl-1-(2-propylheptyl)-4-pyridinylidene]-3,5-dimethylcyclohexa-2,5-dien-1-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile?
The IUPAC name of 2-[4-[2-[4-[3,5-dimethyl-1-(2-propylheptyl)-4-pyridinylidene]-3,5-dimethylcyclohexa-2,5-dien-1-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile (CID 87228450) is 2-[4-[2-[4-[3,5-dimethyl-1-(2-propylheptyl)-4-pyridinylidene]-3,5-dimethylcyclohexa-2,5-dien-1-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[4-[2-[4-[3,5-dimethyl-1-(2-propylheptyl)-4-pyridinylidene]-3,5-dimethylcyclohexa-2,5-dien-1-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[4-[2-[4-[3,5-dimethyl-1-(2-propylheptyl)-4-pyridinylidene]-3,5-dimethylcyclohexa-2,5-dien-1-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile is CCCCCC(CCC)CN1C=C(C)C(=c2c(C)cc(=CC=c3ccc(=C(C#N)C#N)cc3)cc2C)C(C)=C1.
What is the InChIKey of 2-[4-[2-[4-[3,5-dimethyl-1-(2-propylheptyl)-4-pyridinylidene]-3,5-dimethylcyclohexa-2,5-dien-1-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile?
The InChIKey is HMIWNFNOTVNLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N3/c1-7-9-10-12-31(11-8-2)25-39-23-28(5)36(29(6)24-39)35-26(3)19-32(20-27(35)4)14-13-30-15-17-33(18-16-30)34(21-37)22-38/h13-20,23-24,31H,7-12,25H2,1-6H3.
What are the key properties of 2-[4-[2-[4-[3,5-dimethyl-1-(2-propylheptyl)-4-pyridinylidene]-3,5-dimethylcyclohexa-2,5-dien-1-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile?
2-[4-[2-[4-[3,5-dimethyl-1-(2-propylheptyl)-4-pyridinylidene]-3,5-dimethylcyclohexa-2,5-dien-1-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile has a molecular weight of 517.76 g/mol, XLogP of 6.03, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-[3,5-dimethyl-1-(2-propylheptyl)-4-pyridinylidene]-3,5-dimethylcyclohexa-2,5-dien-1-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile is sourced from PubChem (CID 87228450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).