3,5-bis(dicyanomethylidene)-6,7-diisocyano-s-indacene-1,2,4,8-tetracarbonitrile

C24N10 — CID 177279475

IUPAC3,5-bis(dicyanomethylidene)-6,7-diisocyano-s-indacene-1,2,4,8-tetracarbonitrile
SMILES[C-]#[N+]C1=C([N+]#[C-])c2c(C#N)c3c(c(C#N)c2C1=C(C#N)C#N)C(=C(C#N)C#N)C(C#N)=C3C#N
InChIInChI=1S/C24N10/c1-33-23-18(12(5-27)6-28)21-16(10-32)20-17(11(3-25)4-26)13(7-29)14(8-30)19(20)15(9-31)22(21)24(23)34-2
InChIKeyPPTJRRZXKIQSHN-UHFFFAOYSA-N
MW428.33 g/mol
LogP3.37
Rot. Bonds

About 3,5-bis(dicyanomethylidene)-6,7-diisocyano-s-indacene-1,2,4,8-tetracarbonitrile

3,5-bis(dicyanomethylidene)-6,7-diisocyano-s-indacene-1,2,4,8-tetracarbonitrile (PubChem CID 177279475) has the molecular formula C24N10 and a molecular weight of 428.33 g/mol. Its IUPAC name is 3,5-bis(dicyanomethylidene)-6,7-diisocyano-s-indacene-1,2,4,8-tetracarbonitrile.

Molecular Properties

Compound Name3,5-bis(dicyanomethylidene)-6,7-diisocyano-s-indacene-1,2,4,8-tetracarbonitrile
PubChem CID177279475
Molecular FormulaC24N10
Molecular Weight428.33 g/mol
Exact Mass428.03
IUPAC Name3,5-bis(dicyanomethylidene)-6,7-diisocyano-s-indacene-1,2,4,8-tetracarbonitrile
SMILES[C-]#[N+]C1=C([N+]#[C-])c2c(C#N)c3c(c(C#N)c2C1=C(C#N)C#N)C(=C(C#N)C#N)C(C#N)=C3C#N
InChIInChI=1S/C24N10/c1-33-23-18(12(5-27)6-28)21-16(10-32)20-17(11(3-25)4-26)13(7-29)14(8-30)19(20)15(9-31)22(21)24(23)34-2
InChIKeyPPTJRRZXKIQSHN-UHFFFAOYSA-N
XLogP3.37
TPSA199.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.33
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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)-s-indacene-1,2,4,6,7,8-hexacarbonitrile
CID 129206094
3,5-bis(dicyanomethylidene)-6,7-diisocyano-s-indacene-1,2-dicarbonitrile
CID 177279500
(3Z,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile
CID 153489519
(3Z,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-bis(2,6-difluoro-4-pyridinyl)-7-isocyano-s-indacene-1,4,8-tricarbonitrile
CID 171763983
(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-8-fluoro-6,7-diisocyano-4-methyl-s-indacene-1,2-dicarbonitrile
CID 166509016
2,6-bis(4-cyano-2,3,5-trifluorophenyl)-3,5-bis(dicyanomethylidene)-s-indacene-1,4,7,8-tetracarbonitrile
CID 175629154
(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-(4-cyano-2,3,5-trifluorophenyl)-5-isocyano-6-(2,3,5-trifluoro-4-isocyanophenyl)-s-indacene-1,4,8-tricarbonitrile
CID 171766803
(3E,7Z)-2-(6-cyano-2-fluoro-3-pyridinyl)-3,7-bis[cyano(isocyano)methylidene]-6-(2-fluoro-6-isocyano-3-pyridinyl)-5-isocyano-s-indacene-1,4,8-tricarbonitrile
CID 171766861
(3E,5Z)-2-(6-cyano-2-fluoro-3-pyridinyl)-3,5-bis[cyano(isocyano)methylidene]-6-(2-fluoro-6-isocyano-3-pyridinyl)-7-isocyano-s-indacene-1,4,8-tricarbonitrile
CID 171766882
2-[3,4-bis(trifluoromethyl)phenyl]-6-[3-cyano-4-(trifluoromethyl)phenyl]-3,5-bis(dicyanomethylidene)-s-indacene-1,4,7,8-tetracarbonitrile
CID 167122058
(3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-2,6-bis(trifluoromethoxy)-s-indacene-1,5-dicarbonitrile;(3Z,7Z)-3,7-bis[cyano(isocyano)methylidene]-4,8-difluoro-6-isocyano-s-indacene-1,2,5-tricarbonitrile;(3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-2,6-difluoro-s-indacene-1,5-dicarbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-6-isocyano-s-indacene-1,2,4,5,8-pentacarbonitrile;(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-6-isocyano-s-indacene-1,2,5-tricarbonitrile
CID 158512252
(3Z,7E)-7-[cyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-5-isocyano-3-[isocyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile
CID 153489484

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(dicyanomethylidene)-6,7-diisocyano-s-indacene-1,2,4,8-tetracarbonitrile?
The IUPAC name of 3,5-bis(dicyanomethylidene)-6,7-diisocyano-s-indacene-1,2,4,8-tetracarbonitrile (CID 177279475) is 3,5-bis(dicyanomethylidene)-6,7-diisocyano-s-indacene-1,2,4,8-tetracarbonitrile.
What is the SMILES notation for 3,5-bis(dicyanomethylidene)-6,7-diisocyano-s-indacene-1,2,4,8-tetracarbonitrile?
The canonical SMILES for 3,5-bis(dicyanomethylidene)-6,7-diisocyano-s-indacene-1,2,4,8-tetracarbonitrile is [C-]#[N+]C1=C([N+]#[C-])c2c(C#N)c3c(c(C#N)c2C1=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-1,2,4,8-tetracarbonitrile?
The InChIKey is PPTJRRZXKIQSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24N10/c1-33-23-18(12(5-27)6-28)21-16(10-32)20-17(11(3-25)4-26)13(7-29)14(8-30)19(20)15(9-31)22(21)24(23)34-2.
What are the key properties of 3,5-bis(dicyanomethylidene)-6,7-diisocyano-s-indacene-1,2,4,8-tetracarbonitrile?
3,5-bis(dicyanomethylidene)-6,7-diisocyano-s-indacene-1,2,4,8-tetracarbonitrile has a molecular weight of 428.33 g/mol, XLogP of 3.37, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(dicyanomethylidene)-6,7-diisocyano-s-indacene-1,2,4,8-tetracarbonitrile is sourced from PubChem (CID 177279475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).