2-[2-[3,3-bis(4-fluorophenyl)prop-2-enylidene]-3-(dicyanomethylidene)inden-1-ylidene]propanedinitrile

C30H14F2N4 — CID 139201480

IUPAC2-[2-[3,3-bis(4-fluorophenyl)prop-2-enylidene]-3-(dicyanomethylidene)inden-1-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1C(=CC=C(c2ccc(F)cc2)c2ccc(F)cc2)C(=C(C#N)C#N)c2ccccc21
InChIInChI=1S/C30H14F2N4/c31-23-9-5-19(6-10-23)25(20-7-11-24(32)12-8-20)13-14-28-29(21(15-33)16-34)26-3-1-2-4-27(26)30(28)22(17-35)18-36/h1-14H
InChIKeyOCDUBANFRHOHDK-UHFFFAOYSA-N
MW468.47 g/mol
LogP6.64
Rot. Bonds3

About 2-[2-[3,3-bis(4-fluorophenyl)prop-2-enylidene]-3-(dicyanomethylidene)inden-1-ylidene]propanedinitrile

2-[2-[3,3-bis(4-fluorophenyl)prop-2-enylidene]-3-(dicyanomethylidene)inden-1-ylidene]propanedinitrile (PubChem CID 139201480) has the molecular formula C30H14F2N4 and a molecular weight of 468.47 g/mol. Its IUPAC name is 2-[2-[3,3-bis(4-fluorophenyl)prop-2-enylidene]-3-(dicyanomethylidene)inden-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2-[3,3-bis(4-fluorophenyl)prop-2-enylidene]-3-(dicyanomethylidene)inden-1-ylidene]propanedinitrile
PubChem CID139201480
Molecular FormulaC30H14F2N4
Molecular Weight468.47 g/mol
Exact Mass468.12
IUPAC Name2-[2-[3,3-bis(4-fluorophenyl)prop-2-enylidene]-3-(dicyanomethylidene)inden-1-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1C(=CC=C(c2ccc(F)cc2)c2ccc(F)cc2)C(=C(C#N)C#N)c2ccccc21
InChIInChI=1S/C30H14F2N4/c31-23-9-5-19(6-10-23)25(20-7-11-24(32)12-8-20)13-14-28-29(21(15-33)16-34)26-3-1-2-4-27(26)30(28)22(17-35)18-36/h1-14H
InChIKeyOCDUBANFRHOHDK-UHFFFAOYSA-N
XLogP6.64
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.47
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', '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-[2-[3,3-bis(4-fluorophenyl)prop-2-enylidene]-3-(dicyanomethylidene)inden-1-ylidene]propanedinitrile?
The IUPAC name of 2-[2-[3,3-bis(4-fluorophenyl)prop-2-enylidene]-3-(dicyanomethylidene)inden-1-ylidene]propanedinitrile (CID 139201480) is 2-[2-[3,3-bis(4-fluorophenyl)prop-2-enylidene]-3-(dicyanomethylidene)inden-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[2-[3,3-bis(4-fluorophenyl)prop-2-enylidene]-3-(dicyanomethylidene)inden-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[2-[3,3-bis(4-fluorophenyl)prop-2-enylidene]-3-(dicyanomethylidene)inden-1-ylidene]propanedinitrile is N#CC(C#N)=C1C(=CC=C(c2ccc(F)cc2)c2ccc(F)cc2)C(=C(C#N)C#N)c2ccccc21.
What is the InChIKey of 2-[2-[3,3-bis(4-fluorophenyl)prop-2-enylidene]-3-(dicyanomethylidene)inden-1-ylidene]propanedinitrile?
The InChIKey is OCDUBANFRHOHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H14F2N4/c31-23-9-5-19(6-10-23)25(20-7-11-24(32)12-8-20)13-14-28-29(21(15-33)16-34)26-3-1-2-4-27(26)30(28)22(17-35)18-36/h1-14H.
What are the key properties of 2-[2-[3,3-bis(4-fluorophenyl)prop-2-enylidene]-3-(dicyanomethylidene)inden-1-ylidene]propanedinitrile?
2-[2-[3,3-bis(4-fluorophenyl)prop-2-enylidene]-3-(dicyanomethylidene)inden-1-ylidene]propanedinitrile has a molecular weight of 468.47 g/mol, XLogP of 6.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3,3-bis(4-fluorophenyl)prop-2-enylidene]-3-(dicyanomethylidene)inden-1-ylidene]propanedinitrile is sourced from PubChem (CID 139201480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).