2-[3-(dicyanomethylidene)-2-[(4-formyl-1,2,5-trimethylpyrrol-3-yl)methylidene]inden-1-ylidene]propanedinitrile

C24H15N5O — CID 14573027

IUPAC2-[3-(dicyanomethylidene)-2-[(4-formyl-1,2,5-trimethylpyrrol-3-yl)methylidene]inden-1-ylidene]propanedinitrile
SMILESCc1c(C=O)c(C=C2C(=C(C#N)C#N)c3ccccc3C2=C(C#N)C#N)c(C)n1C
InChIInChI=1S/C24H15N5O/c1-14-20(22(13-30)15(2)29(14)3)8-21-23(16(9-25)10-26)18-6-4-5-7-19(18)24(21)17(11-27)12-28/h4-8,13H,1-3H3
InChIKeyWYAICDXVFOXXTO-UHFFFAOYSA-N
MW389.42 g/mol
LogP4.15
Rot. Bonds2

About 2-[3-(dicyanomethylidene)-2-[(4-formyl-1,2,5-trimethylpyrrol-3-yl)methylidene]inden-1-ylidene]propanedinitrile

2-[3-(dicyanomethylidene)-2-[(4-formyl-1,2,5-trimethylpyrrol-3-yl)methylidene]inden-1-ylidene]propanedinitrile (PubChem CID 14573027) has the molecular formula C24H15N5O and a molecular weight of 389.42 g/mol. Its IUPAC name is 2-[3-(dicyanomethylidene)-2-[(4-formyl-1,2,5-trimethylpyrrol-3-yl)methylidene]inden-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-(dicyanomethylidene)-2-[(4-formyl-1,2,5-trimethylpyrrol-3-yl)methylidene]inden-1-ylidene]propanedinitrile
PubChem CID14573027
Molecular FormulaC24H15N5O
Molecular Weight389.42 g/mol
Exact Mass389.13
IUPAC Name2-[3-(dicyanomethylidene)-2-[(4-formyl-1,2,5-trimethylpyrrol-3-yl)methylidene]inden-1-ylidene]propanedinitrile
SMILESCc1c(C=O)c(C=C2C(=C(C#N)C#N)c3ccccc3C2=C(C#N)C#N)c(C)n1C
InChIInChI=1S/C24H15N5O/c1-14-20(22(13-30)15(2)29(14)3)8-21-23(16(9-25)10-26)18-6-4-5-7-19(18)24(21)17(11-27)12-28/h4-8,13H,1-3H3
InChIKeyWYAICDXVFOXXTO-UHFFFAOYSA-N
XLogP4.15
TPSA117.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(dicyanomethylidene)-2-[(4-formyl-1,2,5-trimethylpyrrol-3-yl)methylidene]inden-1-ylidene]propanedinitrile?
The IUPAC name of 2-[3-(dicyanomethylidene)-2-[(4-formyl-1,2,5-trimethylpyrrol-3-yl)methylidene]inden-1-ylidene]propanedinitrile (CID 14573027) is 2-[3-(dicyanomethylidene)-2-[(4-formyl-1,2,5-trimethylpyrrol-3-yl)methylidene]inden-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-(dicyanomethylidene)-2-[(4-formyl-1,2,5-trimethylpyrrol-3-yl)methylidene]inden-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-(dicyanomethylidene)-2-[(4-formyl-1,2,5-trimethylpyrrol-3-yl)methylidene]inden-1-ylidene]propanedinitrile is Cc1c(C=O)c(C=C2C(=C(C#N)C#N)c3ccccc3C2=C(C#N)C#N)c(C)n1C.
What is the InChIKey of 2-[3-(dicyanomethylidene)-2-[(4-formyl-1,2,5-trimethylpyrrol-3-yl)methylidene]inden-1-ylidene]propanedinitrile?
The InChIKey is WYAICDXVFOXXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15N5O/c1-14-20(22(13-30)15(2)29(14)3)8-21-23(16(9-25)10-26)18-6-4-5-7-19(18)24(21)17(11-27)12-28/h4-8,13H,1-3H3.
What are the key properties of 2-[3-(dicyanomethylidene)-2-[(4-formyl-1,2,5-trimethylpyrrol-3-yl)methylidene]inden-1-ylidene]propanedinitrile?
2-[3-(dicyanomethylidene)-2-[(4-formyl-1,2,5-trimethylpyrrol-3-yl)methylidene]inden-1-ylidene]propanedinitrile has a molecular weight of 389.42 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dicyanomethylidene)-2-[(4-formyl-1,2,5-trimethylpyrrol-3-yl)methylidene]inden-1-ylidene]propanedinitrile is sourced from PubChem (CID 14573027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).