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

C22H2N8 — CID 177279500

IUPAC3,5-bis(dicyanomethylidene)-6,7-diisocyano-s-indacene-1,2-dicarbonitrile
SMILES[C-]#[N+]C1=C([N+]#[C-])c2cc3c(cc2C1=C(C#N)C#N)C(=C(C#N)C#N)C(C#N)=C3C#N
InChIInChI=1S/C22H2N8/c1-29-21-16-3-13-14(4-15(16)20(22(21)30-2)12(7-25)8-26)19(11(5-23)6-24)18(10-28)17(13)9-27/h3-4H
InChIKeyRDMFCSZKQPXVLU-UHFFFAOYSA-N
MW378.31 g/mol
LogP3.62
Rot. Bonds

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

3,5-bis(dicyanomethylidene)-6,7-diisocyano-s-indacene-1,2-dicarbonitrile (PubChem CID 177279500) has the molecular formula C22H2N8 and a molecular weight of 378.31 g/mol. Its IUPAC name is 3,5-bis(dicyanomethylidene)-6,7-diisocyano-s-indacene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3,5-bis(dicyanomethylidene)-6,7-diisocyano-s-indacene-1,2-dicarbonitrile
PubChem CID177279500
Molecular FormulaC22H2N8
Molecular Weight378.31 g/mol
Exact Mass378.04
IUPAC Name3,5-bis(dicyanomethylidene)-6,7-diisocyano-s-indacene-1,2-dicarbonitrile
SMILES[C-]#[N+]C1=C([N+]#[C-])c2cc3c(cc2C1=C(C#N)C#N)C(=C(C#N)C#N)C(C#N)=C3C#N
InChIInChI=1S/C22H2N8/c1-29-21-16-3-13-14(4-15(16)20(22(21)30-2)12(7-25)8-26)19(11(5-23)6-24)18(10-28)17(13)9-27/h3-4H
InChIKeyRDMFCSZKQPXVLU-UHFFFAOYSA-N
XLogP3.62
TPSA151.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.31
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,5-bis(dicyanomethylidene)-6,7-diisocyano-s-indacene-1,2,4,8-tetracarbonitrile
CID 177279475
3,5-bis(dicyanomethylidene)-2,6-bis(trifluoromethoxy)-s-indacene-1,7-dicarbonitrile
CID 129206093
(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-bis(trimethylsilyl)-s-indacene-1-carbonitrile
CID 153489531
(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-bis(4-methylphenyl)-s-indacene-1-carbonitrile
CID 161460886
(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-bis(4,6-difluoro-1,3,5-triazin-2-yl)-7-isocyano-s-indacene-1-carbonitrile
CID 171763967
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-fluorophenyl)-s-indacene-1,7-dicarbonitrile
CID 129206849
5-[(3E,5Z)-1-cyano-3,5-bis[cyano(isocyano)methylidene]-6-(3,5-diisocyanophenyl)-7-isocyano-s-indacen-2-yl]benzene-1,3-dicarbonitrile
CID 153489575
(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-(4-cyanophenyl)-7-isocyano-6-(4-isocyanophenyl)-s-indacene-1-carbonitrile
CID 153489524
3,5-bis(dicyanomethylidene)-2,6-bis[4-fluoro-3,5-bis(trifluoromethyl)phenyl]-s-indacene-1,7-dicarbonitrile
CID 175622612
3,7-bis(dicyanomethylidene)-2,6-bis[4-(trifluoromethyl)phenyl]-s-indacene-1,5-dicarbonitrile
CID 129206111
(3E,7Z)-2-(4-cyano-2,6-difluorophenyl)-3,7-bis[cyano(isocyano)methylidene]-6-(2,6-difluoro-4-isocyanophenyl)-5-isocyano-s-indacene-1-carbonitrile
CID 158023414

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(dicyanomethylidene)-6,7-diisocyano-s-indacene-1,2-dicarbonitrile?
The IUPAC name of 3,5-bis(dicyanomethylidene)-6,7-diisocyano-s-indacene-1,2-dicarbonitrile (CID 177279500) is 3,5-bis(dicyanomethylidene)-6,7-diisocyano-s-indacene-1,2-dicarbonitrile.
What is the SMILES notation for 3,5-bis(dicyanomethylidene)-6,7-diisocyano-s-indacene-1,2-dicarbonitrile?
The canonical SMILES for 3,5-bis(dicyanomethylidene)-6,7-diisocyano-s-indacene-1,2-dicarbonitrile is [C-]#[N+]C1=C([N+]#[C-])c2cc3c(cc2C1=C(C#N)C#N)C(=C(C#N)C#N)C(C#N)=C3C#N.
What is the InChIKey of 3,5-bis(dicyanomethylidene)-6,7-diisocyano-s-indacene-1,2-dicarbonitrile?
The InChIKey is RDMFCSZKQPXVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H2N8/c1-29-21-16-3-13-14(4-15(16)20(22(21)30-2)12(7-25)8-26)19(11(5-23)6-24)18(10-28)17(13)9-27/h3-4H.
What are the key properties of 3,5-bis(dicyanomethylidene)-6,7-diisocyano-s-indacene-1,2-dicarbonitrile?
3,5-bis(dicyanomethylidene)-6,7-diisocyano-s-indacene-1,2-dicarbonitrile has a molecular weight of 378.31 g/mol, XLogP of 3.62, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(dicyanomethylidene)-6,7-diisocyano-s-indacene-1,2-dicarbonitrile is sourced from PubChem (CID 177279500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).