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

C27H35N3 — CID 122388140

IUPAC2-[4-[3,5-dimethyl-1-(2-propylheptyl)-4-pyridinylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]propanedinitrile
SMILESCCCCCC(CCC)CN1C=C(C)C(=c2ccc(=C(C#N)C#N)cc2C)C(C)=C1
InChIInChI=1S/C27H35N3/c1-6-8-9-11-23(10-7-2)19-30-17-21(4)27(22(5)18-30)26-13-12-24(14-20(26)3)25(15-28)16-29/h12-14,17-18,23H,6-11,19H2,1-5H3
InChIKeyDDHSAFUWWWPEBA-UHFFFAOYSA-N
MW401.60 g/mol
LogP5.46
Rot. Bonds8

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

2-[4-[3,5-dimethyl-1-(2-propylheptyl)-4-pyridinylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]propanedinitrile (PubChem CID 122388140) has the molecular formula C27H35N3 and a molecular weight of 401.60 g/mol. Its IUPAC name is 2-[4-[3,5-dimethyl-1-(2-propylheptyl)-4-pyridinylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[4-[3,5-dimethyl-1-(2-propylheptyl)-4-pyridinylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]propanedinitrile
PubChem CID122388140
Molecular FormulaC27H35N3
Molecular Weight401.60 g/mol
Exact Mass401.28
IUPAC Name2-[4-[3,5-dimethyl-1-(2-propylheptyl)-4-pyridinylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]propanedinitrile
SMILESCCCCCC(CCC)CN1C=C(C)C(=c2ccc(=C(C#N)C#N)cc2C)C(C)=C1
InChIInChI=1S/C27H35N3/c1-6-8-9-11-23(10-7-2)19-30-17-21(4)27(22(5)18-30)26-13-12-24(14-20(26)3)25(15-28)16-29/h12-14,17-18,23H,6-11,19H2,1-5H3
InChIKeyDDHSAFUWWWPEBA-UHFFFAOYSA-N
XLogP5.46
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.60
LogP ≤ 55.46
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-methylcyclohexa-2,5-dien-1-ylidene]propanedinitrile?
The IUPAC name of 2-[4-[3,5-dimethyl-1-(2-propylheptyl)-4-pyridinylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]propanedinitrile (CID 122388140) is 2-[4-[3,5-dimethyl-1-(2-propylheptyl)-4-pyridinylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[4-[3,5-dimethyl-1-(2-propylheptyl)-4-pyridinylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[4-[3,5-dimethyl-1-(2-propylheptyl)-4-pyridinylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]propanedinitrile is CCCCCC(CCC)CN1C=C(C)C(=c2ccc(=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-methylcyclohexa-2,5-dien-1-ylidene]propanedinitrile?
The InChIKey is DDHSAFUWWWPEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3/c1-6-8-9-11-23(10-7-2)19-30-17-21(4)27(22(5)18-30)26-13-12-24(14-20(26)3)25(15-28)16-29/h12-14,17-18,23H,6-11,19H2,1-5H3.
What are the key properties of 2-[4-[3,5-dimethyl-1-(2-propylheptyl)-4-pyridinylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]propanedinitrile?
2-[4-[3,5-dimethyl-1-(2-propylheptyl)-4-pyridinylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]propanedinitrile has a molecular weight of 401.60 g/mol, XLogP of 5.46, 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-methylcyclohexa-2,5-dien-1-ylidene]propanedinitrile is sourced from PubChem (CID 122388140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).