3,5-bis(dicyanomethylidene)-2,6-bis(4-fluorophenyl)-s-indacene-1,7-dicarbonitrile

C32H10F2N6 — CID 129206849

IUPAC3,5-bis(dicyanomethylidene)-2,6-bis(4-fluorophenyl)-s-indacene-1,7-dicarbonitrile
SMILESN#CC(C#N)=C1C(c2ccc(F)cc2)=C(C#N)c2cc3c(cc21)C(=C(C#N)C#N)C(c1ccc(F)cc1)=C3C#N
InChIInChI=1S/C32H10F2N6/c33-21-5-1-17(2-6-21)29-27(15-39)23-9-24-26(10-25(23)31(29)19(11-35)12-36)32(20(13-37)14-38)30(28(24)16-40)18-3-7-22(34)8-4-18/h1-10H
InChIKeyRLAVHBXQFJKJLO-UHFFFAOYSA-N
MW516.47 g/mol
LogP6.46
Rot. Bonds2

About 3,5-bis(dicyanomethylidene)-2,6-bis(4-fluorophenyl)-s-indacene-1,7-dicarbonitrile

3,5-bis(dicyanomethylidene)-2,6-bis(4-fluorophenyl)-s-indacene-1,7-dicarbonitrile (PubChem CID 129206849) has the molecular formula C32H10F2N6 and a molecular weight of 516.47 g/mol. Its IUPAC name is 3,5-bis(dicyanomethylidene)-2,6-bis(4-fluorophenyl)-s-indacene-1,7-dicarbonitrile.

Molecular Properties

Compound Name3,5-bis(dicyanomethylidene)-2,6-bis(4-fluorophenyl)-s-indacene-1,7-dicarbonitrile
PubChem CID129206849
Molecular FormulaC32H10F2N6
Molecular Weight516.47 g/mol
Exact Mass516.09
IUPAC Name3,5-bis(dicyanomethylidene)-2,6-bis(4-fluorophenyl)-s-indacene-1,7-dicarbonitrile
SMILESN#CC(C#N)=C1C(c2ccc(F)cc2)=C(C#N)c2cc3c(cc21)C(=C(C#N)C#N)C(c1ccc(F)cc1)=C3C#N
InChIInChI=1S/C32H10F2N6/c33-21-5-1-17(2-6-21)29-27(15-39)23-9-24-26(10-25(23)31(29)19(11-35)12-36)32(20(13-37)14-38)30(28(24)16-40)18-3-7-22(34)8-4-18/h1-10H
InChIKeyRLAVHBXQFJKJLO-UHFFFAOYSA-N
XLogP6.46
TPSA142.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.47
LogP ≤ 56.46
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

3,7-bis(dicyanomethylidene)-2,6-bis[4-(trifluoromethyl)phenyl]-s-indacene-1,5-dicarbonitrile
CID 129206111
3,5-bis(dicyanomethylidene)-2,6-bis(3,4,5-trifluorophenyl)-s-indacene-1,7-dicarbonitrile
CID 146576064
3,5-bis(dicyanomethylidene)-2,6-bis[4-fluoro-3,5-bis(trifluoromethyl)phenyl]-s-indacene-1,7-dicarbonitrile
CID 175622612
2,6-bis[2,6-bis(trifluoromethyl)-4-pyridinyl]-3,5-bis(dicyanomethylidene)-s-indacene-1,7-dicarbonitrile
CID 175622929
2-[3-cyano-4-(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-6-(3,4-dicyanophenyl)-s-indacene-1,7-dicarbonitrile
CID 167122083
2-[3,4-bis(trifluoromethyl)phenyl]-6-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-s-indacene-1,7-dicarbonitrile
CID 167125320
2-[3-cyano-4-(trifluoromethoxy)phenyl]-3,7-bis(dicyanomethylidene)-6-(3,4-dicyanophenyl)-s-indacene-1,5-dicarbonitrile
CID 167125556
2-[4-cyano-3,5-bis(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-6-[4-methyl-3,5-bis(trifluoromethyl)phenyl]-s-indacene-1,7-dicarbonitrile
CID 175619340
3,5-bis(dicyanomethylidene)-2,6-bis(3,4-difluorophenyl)-s-indacene-1,7,8-tricarbonitrile
CID 175621926
2-[3,5-bis(trifluoromethyl)phenyl]-6-[4-cyano-3,5-bis(trifluoromethyl)phenyl]-3,7-bis(dicyanomethylidene)-s-indacene-1,5-dicarbonitrile
CID 175619424
2,6-bis[3,4-bis(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-8-fluoro-s-indacene-1,7-dicarbonitrile
CID 175621833
2-[3-cyano-4-(trifluoromethoxy)phenyl]-6-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-s-indacene-1,7-dicarbonitrile
CID 167122080

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(dicyanomethylidene)-2,6-bis(4-fluorophenyl)-s-indacene-1,7-dicarbonitrile?
The IUPAC name of 3,5-bis(dicyanomethylidene)-2,6-bis(4-fluorophenyl)-s-indacene-1,7-dicarbonitrile (CID 129206849) is 3,5-bis(dicyanomethylidene)-2,6-bis(4-fluorophenyl)-s-indacene-1,7-dicarbonitrile.
What is the SMILES notation for 3,5-bis(dicyanomethylidene)-2,6-bis(4-fluorophenyl)-s-indacene-1,7-dicarbonitrile?
The canonical SMILES for 3,5-bis(dicyanomethylidene)-2,6-bis(4-fluorophenyl)-s-indacene-1,7-dicarbonitrile is N#CC(C#N)=C1C(c2ccc(F)cc2)=C(C#N)c2cc3c(cc21)C(=C(C#N)C#N)C(c1ccc(F)cc1)=C3C#N.
What is the InChIKey of 3,5-bis(dicyanomethylidene)-2,6-bis(4-fluorophenyl)-s-indacene-1,7-dicarbonitrile?
The InChIKey is RLAVHBXQFJKJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H10F2N6/c33-21-5-1-17(2-6-21)29-27(15-39)23-9-24-26(10-25(23)31(29)19(11-35)12-36)32(20(13-37)14-38)30(28(24)16-40)18-3-7-22(34)8-4-18/h1-10H.
What are the key properties of 3,5-bis(dicyanomethylidene)-2,6-bis(4-fluorophenyl)-s-indacene-1,7-dicarbonitrile?
3,5-bis(dicyanomethylidene)-2,6-bis(4-fluorophenyl)-s-indacene-1,7-dicarbonitrile has a molecular weight of 516.47 g/mol, XLogP of 6.46, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(dicyanomethylidene)-2,6-bis(4-fluorophenyl)-s-indacene-1,7-dicarbonitrile is sourced from PubChem (CID 129206849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).