2-[3,8-bis(4-cyano-2,6-difluorophenyl)-10-(dicyanomethylidene)indeno[2,3-a]inden-5-ylidene]propanedinitrile

C36H10F4N6 — CID 138572466

IUPAC2-[3,8-bis(4-cyano-2,6-difluorophenyl)-10-(dicyanomethylidene)indeno[2,3-a]inden-5-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1C2=C(C(=C(C#N)C#N)c3ccc(-c4c(F)cc(C#N)cc4F)cc32)c2cc(-c3c(F)cc(C#N)cc3F)ccc21
InChIInChI=1S/C36H10F4N6/c37-27-5-17(11-41)6-28(38)33(27)19-1-3-23-25(9-19)35-32(22(15-45)16-46)24-4-2-20(34-29(39)7-18(12-42)8-30(34)40)10-26(24)36(35)31(23)21(13-43)14-44/h1-10H
InChIKeyGEXOHVSEHHNAJJ-UHFFFAOYSA-N
MW602.51 g/mol
LogP7.86
Rot. Bonds2

About 2-[3,8-bis(4-cyano-2,6-difluorophenyl)-10-(dicyanomethylidene)indeno[2,3-a]inden-5-ylidene]propanedinitrile

2-[3,8-bis(4-cyano-2,6-difluorophenyl)-10-(dicyanomethylidene)indeno[2,3-a]inden-5-ylidene]propanedinitrile (PubChem CID 138572466) has the molecular formula C36H10F4N6 and a molecular weight of 602.51 g/mol. Its IUPAC name is 2-[3,8-bis(4-cyano-2,6-difluorophenyl)-10-(dicyanomethylidene)indeno[2,3-a]inden-5-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3,8-bis(4-cyano-2,6-difluorophenyl)-10-(dicyanomethylidene)indeno[2,3-a]inden-5-ylidene]propanedinitrile
PubChem CID138572466
Molecular FormulaC36H10F4N6
Molecular Weight602.51 g/mol
Exact Mass602.09
IUPAC Name2-[3,8-bis(4-cyano-2,6-difluorophenyl)-10-(dicyanomethylidene)indeno[2,3-a]inden-5-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1C2=C(C(=C(C#N)C#N)c3ccc(-c4c(F)cc(C#N)cc4F)cc32)c2cc(-c3c(F)cc(C#N)cc3F)ccc21
InChIInChI=1S/C36H10F4N6/c37-27-5-17(11-41)6-28(38)33(27)19-1-3-23-25(9-19)35-32(22(15-45)16-46)24-4-2-20(34-29(39)7-18(12-42)8-30(34)40)10-26(24)36(35)31(23)21(13-43)14-44/h1-10H
InChIKeyGEXOHVSEHHNAJJ-UHFFFAOYSA-N
XLogP7.86
TPSA142.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.51
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[10-(dicyanomethylidene)-2,7-bis(3,4,5-trifluorophenyl)indeno[2,1-a]inden-5-ylidene]propanedinitrile
CID 138572731
3,5-bis(dicyanomethylidene)-2,6-bis(4-fluorophenyl)-s-indacene-1,7-dicarbonitrile
CID 129206849
3,5-bis(dicyanomethylidene)-2,6-bis(3,4-difluorophenyl)-s-indacene-1,7,8-tricarbonitrile
CID 175621926
2-[2,5-bis[3-cyano-5-(2,3,4,5,6-pentafluorophenyl)phenyl]-4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile
CID 118121436
2-[3-cyano-2-[4-[3-cyano-1-(dicyanomethylidene)-5-(trifluoromethoxy)inden-2-yl]-2,5-bis(4-cyanophenyl)phenyl]-5-(trifluoromethoxy)inden-1-ylidene]propanedinitrile
CID 134300880
2-[12-(dicyanomethylidene)-2,8-bis(3,5-difluorophenyl)indeno[1,2-b]fluoren-6-ylidene]propanedinitrile
CID 88881733
3,5-bis(dicyanomethylidene)-2,6-bis(3,4,5-trifluorophenyl)-s-indacene-1,7-dicarbonitrile
CID 146576064
2-[6-[3,5-dicyano-1-(dicyanomethylidene)inden-2-yl]-2-pyridinyl]-3-(dicyanomethylidene)indene-1,6-dicarbonitrile
CID 134300922
2-[1,6-bis[4-cyano-2-(trifluoromethoxy)phenyl]-10-(dicyanomethylidene)indeno[2,1-a]inden-5-ylidene]propanedinitrile
CID 155003127
2,6-bis[3,4-bis(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-8-fluoro-s-indacene-1,7-dicarbonitrile
CID 175621833
4-[(5Z,10E)-5,10-bis[cyano(isocyano)methylidene]-2-(3-fluoro-4-isocyanophenyl)indeno[2,1-a]inden-7-yl]-2-fluorobenzonitrile
CID 154603635
3-(2,6-difluorophenyl)benzonitrile
CID 83810039

Frequently Asked Questions

What is the IUPAC name of 2-[3,8-bis(4-cyano-2,6-difluorophenyl)-10-(dicyanomethylidene)indeno[2,3-a]inden-5-ylidene]propanedinitrile?
The IUPAC name of 2-[3,8-bis(4-cyano-2,6-difluorophenyl)-10-(dicyanomethylidene)indeno[2,3-a]inden-5-ylidene]propanedinitrile (CID 138572466) is 2-[3,8-bis(4-cyano-2,6-difluorophenyl)-10-(dicyanomethylidene)indeno[2,3-a]inden-5-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3,8-bis(4-cyano-2,6-difluorophenyl)-10-(dicyanomethylidene)indeno[2,3-a]inden-5-ylidene]propanedinitrile?
The canonical SMILES for 2-[3,8-bis(4-cyano-2,6-difluorophenyl)-10-(dicyanomethylidene)indeno[2,3-a]inden-5-ylidene]propanedinitrile is N#CC(C#N)=C1C2=C(C(=C(C#N)C#N)c3ccc(-c4c(F)cc(C#N)cc4F)cc32)c2cc(-c3c(F)cc(C#N)cc3F)ccc21.
What is the InChIKey of 2-[3,8-bis(4-cyano-2,6-difluorophenyl)-10-(dicyanomethylidene)indeno[2,3-a]inden-5-ylidene]propanedinitrile?
The InChIKey is GEXOHVSEHHNAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H10F4N6/c37-27-5-17(11-41)6-28(38)33(27)19-1-3-23-25(9-19)35-32(22(15-45)16-46)24-4-2-20(34-29(39)7-18(12-42)8-30(34)40)10-26(24)36(35)31(23)21(13-43)14-44/h1-10H.
What are the key properties of 2-[3,8-bis(4-cyano-2,6-difluorophenyl)-10-(dicyanomethylidene)indeno[2,3-a]inden-5-ylidene]propanedinitrile?
2-[3,8-bis(4-cyano-2,6-difluorophenyl)-10-(dicyanomethylidene)indeno[2,3-a]inden-5-ylidene]propanedinitrile has a molecular weight of 602.51 g/mol, XLogP of 7.86, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,8-bis(4-cyano-2,6-difluorophenyl)-10-(dicyanomethylidene)indeno[2,3-a]inden-5-ylidene]propanedinitrile is sourced from PubChem (CID 138572466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).