(3E,7E)-3-[cyano-(3,5-dicyanophenyl)methylidene]-7-[(3,5-dicyanophenyl)-isocyanomethylidene]-2,6-difluoro-4,8-bis[4-(trifluoromethyl)phenyl]-s-indacene-1,5-dicarbonitrile

C48H14F8N8 — CID 155618528

IUPAC(3E,7E)-3-[cyano-(3,5-dicyanophenyl)methylidene]-7-[(3,5-dicyanophenyl)-isocyanomethylidene]-2,6-difluoro-4,8-bis[4-(trifluoromethyl)phenyl]-s-indacene-1,5-dicarbonitrile
SMILES[C-]#[N+]/C(=C1/C(F)=C(C#N)c2c1c(-c1ccc(C(F)(F)F)cc1)c1c(c2-c2ccc(C(F)(F)F)cc2)/C(=C(\C#N)c2cc(C#N)cc(C#N)c2)C(F)=C1C#N)c1cc(C#N)cc(C#N)c1
InChIInChI=1S/C48H14F8N8/c1-64-46(30-14-25(18-59)11-26(15-30)19-60)43-42-37(28-4-8-32(9-5-28)48(54,55)56)38-34(21-62)44(49)40(33(20-61)29-12-23(16-57)10-24(13-29)17-58)41(38)36(39(42)35(22-63)45(43)50)27-2-6-31(7-3-27)47(51,52)53/h2-15H/b40-33-,46-43+
InChIKeyMOZAXVYHZCIQEZ-IDTJKHGESA-N
MW854.68 g/mol
LogP12.20
Rot. Bonds4

About (3E,7E)-3-[cyano-(3,5-dicyanophenyl)methylidene]-7-[(3,5-dicyanophenyl)-isocyanomethylidene]-2,6-difluoro-4,8-bis[4-(trifluoromethyl)phenyl]-s-indacene-1,5-dicarbonitrile

(3E,7E)-3-[cyano-(3,5-dicyanophenyl)methylidene]-7-[(3,5-dicyanophenyl)-isocyanomethylidene]-2,6-difluoro-4,8-bis[4-(trifluoromethyl)phenyl]-s-indacene-1,5-dicarbonitrile (PubChem CID 155618528) has the molecular formula C48H14F8N8 and a molecular weight of 854.68 g/mol. Its IUPAC name is (3E,7E)-3-[cyano-(3,5-dicyanophenyl)methylidene]-7-[(3,5-dicyanophenyl)-isocyanomethylidene]-2,6-difluoro-4,8-bis[4-(trifluoromethyl)phenyl]-s-indacene-1,5-dicarbonitrile.

Molecular Properties

Compound Name(3E,7E)-3-[cyano-(3,5-dicyanophenyl)methylidene]-7-[(3,5-dicyanophenyl)-isocyanomethylidene]-2,6-difluoro-4,8-bis[4-(trifluoromethyl)phenyl]-s-indacene-1,5-dicarbonitrile
PubChem CID155618528
Molecular FormulaC48H14F8N8
Molecular Weight854.68 g/mol
Exact Mass854.12
IUPAC Name(3E,7E)-3-[cyano-(3,5-dicyanophenyl)methylidene]-7-[(3,5-dicyanophenyl)-isocyanomethylidene]-2,6-difluoro-4,8-bis[4-(trifluoromethyl)phenyl]-s-indacene-1,5-dicarbonitrile
SMILES[C-]#[N+]/C(=C1/C(F)=C(C#N)c2c1c(-c1ccc(C(F)(F)F)cc1)c1c(c2-c2ccc(C(F)(F)F)cc2)/C(=C(\C#N)c2cc(C#N)cc(C#N)c2)C(F)=C1C#N)c1cc(C#N)cc(C#N)c1
InChIInChI=1S/C48H14F8N8/c1-64-46(30-14-25(18-59)11-26(15-30)19-60)43-42-37(28-4-8-32(9-5-28)48(54,55)56)38-34(21-62)44(49)40(33(20-61)29-12-23(16-57)10-24(13-29)17-58)41(38)36(39(42)35(22-63)45(43)50)27-2-6-31(7-3-27)47(51,52)53/h2-15H/b40-33-,46-43+
InChIKeyMOZAXVYHZCIQEZ-IDTJKHGESA-N
XLogP12.20
TPSA170.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.68
LogP ≤ 512.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(3E,5E)-3-[cyano-(3,5-dicyanophenyl)methylidene]-5-[(3,5-dicyanophenyl)-isocyanomethylidene]-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]-s-indacene-1,7-dicarbonitrile
CID 160597213
5-[(E)-cyano-[(7E)-3-cyano-7-[cyano-(3,5-diisocyanophenyl)methylidene]-4,8-bis(4-cyanophenyl)-5-isocyano-2,6-diphenyl-s-indacen-1-ylidene]methyl]benzene-1,3-dicarbonitrile;5-[(E)-cyano-[(7E)-3-cyano-7-[cyano-(3,5-diisocyanophenyl)methylidene]-4,8-bis(4-fluorophenyl)-5-isocyano-2,6-diphenyl-s-indacen-1-ylidene]methyl]benzene-1,3-dicarbonitrile;5-[(E)-cyano-[(7E)-3-cyano-7-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-difluoro-5-isocyano-4,8-bis[4-(trifluoromethyl)phenyl]-s-indacen-1-ylidene]methyl]benzene-1,3-dicarbonitrile
CID 160556782
5-[(E)-cyano-[(7E)-3-cyano-7-[cyano-(3,5-diisocyanophenyl)methylidene]-5-isocyano-2,6-diphenyl-4,8-bis[4-(trifluoromethyl)phenyl]-s-indacen-1-ylidene]methyl]benzene-1,3-dicarbonitrile
CID 153492814
5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-2,4,6-trifluoro-7-isocyano-8-methyl-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile
CID 164780557
(3E,5E)-3,5-bis[cyano-(3,5-dicyanophenyl)methylidene]-4,8-bis(4-fluorophenyl)-2,6-diphenyl-s-indacene-1,7-dicarbonitrile
CID 129206135
(3E,7E)-3-[cyano-(3,5-dicyanophenyl)methylidene]-7-[(3,5-dicyanophenyl)-isocyanomethylidene]-2,6-bis(4-trimethylsilylphenyl)-s-indacene-1,5-dicarbonitrile
CID 155618496
(3Z,5Z)-3-[cyano-(3-cyano-5-isocyanophenyl)methylidene]-5-[(3-cyano-5-isocyanophenyl)-isocyanomethylidene]-2,6-difluoro-7-isocyano-4,8-bis(trifluoromethyl)-s-indacene-1-carbonitrile;(3Z,5Z)-3-[cyano-(3-cyano-5-isocyanophenyl)methylidene]-5-[(3-cyano-5-isocyanophenyl)-isocyanomethylidene]-6,7-diisocyano-4,8-bis(trifluoromethyl)-s-indacene-1,2-dicarbonitrile;(3Z,5Z)-3-[cyano-(3-cyano-5-isocyanophenyl)methylidene]-5-[(3-cyano-5-isocyanophenyl)-isocyanomethylidene]-7-isocyano-6-methyl-2-(trifluoromethoxy)-4,8-bis(trifluoromethyl)-s-indacene-1-carbonitrile;(3Z,5Z)-3-[cyano-(3-cyano-5-isocyanophenyl)methylidene]-5-[(3-cyano-5-isocyanophenyl)-isocyanomethylidene]-7-isocyano-6-methyl-2,4,8-tris(trifluoromethyl)-s-indacene-1-carbonitrile
CID 157491763
(3E,7E)-3-[cyano-(3-cyano-5-isocyanophenyl)methylidene]-7-[(3-cyano-5-isocyanophenyl)-isocyanomethylidene]-4,8-difluoro-5-isocyano-6-(4-methylphenyl)-2-[4-(trifluoromethoxy)phenyl]-s-indacene-1-carbonitrile
CID 159426763
5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-7-isocyano-6-(4-methylphenyl)-2-[4-(trifluoromethoxy)phenyl]-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile
CID 162030772
5-[(E)-[(7E)-3-cyano-7-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-bis(4-fluorophenyl)-5-isocyano-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile;5-[(E)-[(7E)-3-cyano-7-[cyano-(3,5-diisocyanophenyl)methylidene]-2-(4-cyanophenyl)-5-isocyano-6-(4-isocyanophenyl)-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile;4-[(3E,5E)-1-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-3-[(3,5-dicyanophenyl)-isocyanomethylidene]-6-(3,4-diisocyanophenyl)-7-isocyano-s-indacen-2-yl]benzene-1,2-dicarbonitrile;5-[(E)-[(7E)-3-cyano-7-[cyano-(3,5-diisocyanophenyl)methylidene]-5-isocyano-2,6-diphenyl-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile;5-[(E)-[(7E)-3-cyano-7-[cyano-(3,5-diisocyanophenyl)methylidene]-5-isocyano-6-(4-methylphenyl)-2-[4-(trifluoromethoxy)phenyl]-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile;5-[(E)-[(7E)-3-cyano-7-[cyano-(3,5-diisocyanophenyl)methylidene]-5-isocyano-6-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile
CID 165054826
5-[(E)-[(7E)-3-cyano-7-[cyano-(3,5-diisocyanophenyl)methylidene]-5-isocyano-2,6-diphenyl-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile
CID 153492806
5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-2,6-difluoro-7-isocyano-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile;5-[(Z)-[(5Z)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-7-isocyano-2,6-diphenyl-4,8-bis(trifluoromethoxy)-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile;5-[(Z)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-7-isocyano-2,6-diphenyl-4,8-bis(trifluoromethyl)-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile;(3E,7E)-7-[cyano-(3,5-diisocyanophenyl)methylidene]-3-[(3,5-dicyanophenyl)-isocyanomethylidene]-5,6-diisocyano-s-indacene-1,2-dicarbonitrile
CID 158632898

Frequently Asked Questions

What is the IUPAC name of (3E,7E)-3-[cyano-(3,5-dicyanophenyl)methylidene]-7-[(3,5-dicyanophenyl)-isocyanomethylidene]-2,6-difluoro-4,8-bis[4-(trifluoromethyl)phenyl]-s-indacene-1,5-dicarbonitrile?
The IUPAC name of (3E,7E)-3-[cyano-(3,5-dicyanophenyl)methylidene]-7-[(3,5-dicyanophenyl)-isocyanomethylidene]-2,6-difluoro-4,8-bis[4-(trifluoromethyl)phenyl]-s-indacene-1,5-dicarbonitrile (CID 155618528) is (3E,7E)-3-[cyano-(3,5-dicyanophenyl)methylidene]-7-[(3,5-dicyanophenyl)-isocyanomethylidene]-2,6-difluoro-4,8-bis[4-(trifluoromethyl)phenyl]-s-indacene-1,5-dicarbonitrile.
What is the SMILES notation for (3E,7E)-3-[cyano-(3,5-dicyanophenyl)methylidene]-7-[(3,5-dicyanophenyl)-isocyanomethylidene]-2,6-difluoro-4,8-bis[4-(trifluoromethyl)phenyl]-s-indacene-1,5-dicarbonitrile?
The canonical SMILES for (3E,7E)-3-[cyano-(3,5-dicyanophenyl)methylidene]-7-[(3,5-dicyanophenyl)-isocyanomethylidene]-2,6-difluoro-4,8-bis[4-(trifluoromethyl)phenyl]-s-indacene-1,5-dicarbonitrile is [C-]#[N+]/C(=C1/C(F)=C(C#N)c2c1c(-c1ccc(C(F)(F)F)cc1)c1c(c2-c2ccc(C(F)(F)F)cc2)/C(=C(\C#N)c2cc(C#N)cc(C#N)c2)C(F)=C1C#N)c1cc(C#N)cc(C#N)c1.
What is the InChIKey of (3E,7E)-3-[cyano-(3,5-dicyanophenyl)methylidene]-7-[(3,5-dicyanophenyl)-isocyanomethylidene]-2,6-difluoro-4,8-bis[4-(trifluoromethyl)phenyl]-s-indacene-1,5-dicarbonitrile?
The InChIKey is MOZAXVYHZCIQEZ-IDTJKHGESA-N. The full InChI is InChI=1S/C48H14F8N8/c1-64-46(30-14-25(18-59)11-26(15-30)19-60)43-42-37(28-4-8-32(9-5-28)48(54,55)56)38-34(21-62)44(49)40(33(20-61)29-12-23(16-57)10-24(13-29)17-58)41(38)36(39(42)35(22-63)45(43)50)27-2-6-31(7-3-27)47(51,52)53/h2-15H/b40-33-,46-43+.
What are the key properties of (3E,7E)-3-[cyano-(3,5-dicyanophenyl)methylidene]-7-[(3,5-dicyanophenyl)-isocyanomethylidene]-2,6-difluoro-4,8-bis[4-(trifluoromethyl)phenyl]-s-indacene-1,5-dicarbonitrile?
(3E,7E)-3-[cyano-(3,5-dicyanophenyl)methylidene]-7-[(3,5-dicyanophenyl)-isocyanomethylidene]-2,6-difluoro-4,8-bis[4-(trifluoromethyl)phenyl]-s-indacene-1,5-dicarbonitrile has a molecular weight of 854.68 g/mol, XLogP of 12.20, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,7E)-3-[cyano-(3,5-dicyanophenyl)methylidene]-7-[(3,5-dicyanophenyl)-isocyanomethylidene]-2,6-difluoro-4,8-bis[4-(trifluoromethyl)phenyl]-s-indacene-1,5-dicarbonitrile is sourced from PubChem (CID 155618528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).