2-[10-(dicyanomethylidene)-2-(4,4,4-trifluorobutyl)-8-(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile

C31H14F6N4O — CID 167255335

IUPAC2-[10-(dicyanomethylidene)-2-(4,4,4-trifluorobutyl)-8-(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1c2cc(CCCC(F)(F)F)ccc2-c2cc3c(cc21)C(=C(C#N)C#N)c1cc(OC(F)(F)F)ccc1-3
InChIInChI=1S/C31H14F6N4O/c32-30(33,34)7-1-2-16-3-5-20-22-10-23-21-6-4-19(42-31(35,36)37)9-25(21)29(18(14-40)15-41)27(23)11-26(22)28(24(20)8-16)17(12-38)13-39/h3-6,8-11H,1-2,7H2
InChIKeyZLLAPUPYLKKRGS-UHFFFAOYSA-N
MW572.47 g/mol
LogP8.13
Rot. Bonds4

About 2-[10-(dicyanomethylidene)-2-(4,4,4-trifluorobutyl)-8-(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile

2-[10-(dicyanomethylidene)-2-(4,4,4-trifluorobutyl)-8-(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile (PubChem CID 167255335) has the molecular formula C31H14F6N4O and a molecular weight of 572.47 g/mol. Its IUPAC name is 2-[10-(dicyanomethylidene)-2-(4,4,4-trifluorobutyl)-8-(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[10-(dicyanomethylidene)-2-(4,4,4-trifluorobutyl)-8-(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile
PubChem CID167255335
Molecular FormulaC31H14F6N4O
Molecular Weight572.47 g/mol
Exact Mass572.11
IUPAC Name2-[10-(dicyanomethylidene)-2-(4,4,4-trifluorobutyl)-8-(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1c2cc(CCCC(F)(F)F)ccc2-c2cc3c(cc21)C(=C(C#N)C#N)c1cc(OC(F)(F)F)ccc1-3
InChIInChI=1S/C31H14F6N4O/c32-30(33,34)7-1-2-16-3-5-20-22-10-23-21-6-4-19(42-31(35,36)37)9-25(21)29(18(14-40)15-41)27(23)11-26(22)28(24(20)8-16)17(12-38)13-39/h3-6,8-11H,1-2,7H2
InChIKeyZLLAPUPYLKKRGS-UHFFFAOYSA-N
XLogP8.13
TPSA104.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.47
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

2-[10-(dicyanomethylidene)-2-(2,2,2-trifluoroethyl)-8-(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile
CID 164957162
9-(dicyanomethylidene)-3,6-bis[4-(trifluoromethoxy)phenyl]fluorene-2,7-dicarbonitrile
CID 154028905
2-[10-(dicyanomethylidene)-2-[4-fluoro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-8-(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile
CID 162558211
2-(2,7-diethylfluoren-9-ylidene)propanedinitrile
CID 89009110
2-[2-[1-cyano-3-(dicyanomethylidene)-5-(trifluoromethoxy)inden-2-yl]-7-(trifluoromethyl)fluoren-9-ylidene]propanedinitrile
CID 121371787
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
9-(dicyanomethylidene)-3,6-bis(trifluoromethoxy)fluorene-2,7-dicarbonitrile
CID 146535611
(2E)-2-[(16E)-16-[cyano(isocyano)methylidene]-19-methyl-7-(trifluoromethoxy)-10-hexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4(9),5,7,11,13,15(23),17(22),18,20-undecaenylidene]-2-isocyanoacetonitrile
CID 58518245
2-[3,6-bis(4-cyano-3-fluorophenyl)-2,7-bis(trifluoromethoxy)fluoren-9-ylidene]propanedinitrile
CID 146535483
2-[13-(dicyanomethylidene)-6-[4-fluoro-3-(trifluoromethyl)phenyl]-16-(trifluoromethoxy)-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]propanedinitrile
CID 134386329
3,5-bis(dicyanomethylidene)-2,6-bis(trifluoromethoxy)-s-indacene-1,7-dicarbonitrile
CID 129206093
2-[2,7-bis(trifluoromethoxy)-3,6-bis(2,4,6-trifluorophenyl)fluoren-9-ylidene]propanedinitrile
CID 166814027

Frequently Asked Questions

What is the IUPAC name of 2-[10-(dicyanomethylidene)-2-(4,4,4-trifluorobutyl)-8-(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile?
The IUPAC name of 2-[10-(dicyanomethylidene)-2-(4,4,4-trifluorobutyl)-8-(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile (CID 167255335) is 2-[10-(dicyanomethylidene)-2-(4,4,4-trifluorobutyl)-8-(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile.
What is the SMILES notation for 2-[10-(dicyanomethylidene)-2-(4,4,4-trifluorobutyl)-8-(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile?
The canonical SMILES for 2-[10-(dicyanomethylidene)-2-(4,4,4-trifluorobutyl)-8-(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile is N#CC(C#N)=C1c2cc(CCCC(F)(F)F)ccc2-c2cc3c(cc21)C(=C(C#N)C#N)c1cc(OC(F)(F)F)ccc1-3.
What is the InChIKey of 2-[10-(dicyanomethylidene)-2-(4,4,4-trifluorobutyl)-8-(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile?
The InChIKey is ZLLAPUPYLKKRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H14F6N4O/c32-30(33,34)7-1-2-16-3-5-20-22-10-23-21-6-4-19(42-31(35,36)37)9-25(21)29(18(14-40)15-41)27(23)11-26(22)28(24(20)8-16)17(12-38)13-39/h3-6,8-11H,1-2,7H2.
What are the key properties of 2-[10-(dicyanomethylidene)-2-(4,4,4-trifluorobutyl)-8-(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile?
2-[10-(dicyanomethylidene)-2-(4,4,4-trifluorobutyl)-8-(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile has a molecular weight of 572.47 g/mol, XLogP of 8.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-(dicyanomethylidene)-2-(4,4,4-trifluorobutyl)-8-(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile is sourced from PubChem (CID 167255335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).