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

C58H24F2N8 — CID 153492788

IUPAC5-[(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
SMILES[C-]#[N+]C1=C(c2ccccc2)/C(=C(/C#N)c2cc([N+]#[C-])cc([N+]#[C-])c2)c2c1c(-c1ccc(F)cc1)c1c(c2-c2ccc(F)cc2)/C(=C(\C#N)c2cc(C#N)cc(C#N)c2)C(c2ccccc2)=C1C#N
InChIInChI=1S/C58H24F2N8/c1-66-43-25-40(26-44(27-43)67-2)46(31-64)53-51(36-12-8-5-9-13-36)58(68-3)57-49(37-14-18-41(59)19-15-37)54-47(32-65)48(35-10-6-4-7-11-35)52(45(30-63)39-23-33(28-61)22-34(24-39)29-62)55(54)50(56(53)57)38-16-20-42(60)21-17-38/h4-27H/b52-45+,53-46+
InChIKeyYIJRKFFKNDSGIA-NSHMRCKGSA-N
MW870.88 g/mol
LogP14.26
Rot. Bonds6

About 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]-4,8-bis(4-fluorophenyl)-5-isocyano-2,6-diphenyl-s-indacen-1-ylidene]methyl]benzene-1,3-dicarbonitrile (PubChem CID 153492788) has the molecular formula C58H24F2N8 and a molecular weight of 870.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID153492788
Molecular FormulaC58H24F2N8
Molecular Weight870.88 g/mol
Exact Mass870.21
IUPAC Name5-[(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
SMILES[C-]#[N+]C1=C(c2ccccc2)/C(=C(/C#N)c2cc([N+]#[C-])cc([N+]#[C-])c2)c2c1c(-c1ccc(F)cc1)c1c(c2-c2ccc(F)cc2)/C(=C(\C#N)c2cc(C#N)cc(C#N)c2)C(c2ccccc2)=C1C#N
InChIInChI=1S/C58H24F2N8/c1-66-43-25-40(26-44(27-43)67-2)46(31-64)53-51(36-12-8-5-9-13-36)58(68-3)57-49(37-14-18-41(59)19-15-37)54-47(32-65)48(35-10-6-4-7-11-35)52(45(30-63)39-23-33(28-61)22-34(24-39)29-62)55(54)50(56(53)57)38-16-20-42(60)21-17-38/h4-27H/b52-45+,53-46+
InChIKeyYIJRKFFKNDSGIA-NSHMRCKGSA-N
XLogP14.26
TPSA132.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.88
LogP ≤ 514.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 153492788) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]C1=C(c2ccccc2)/C(=C(/C#N)c2cc([N+]#[C-])cc([N+]#[C-])c2)c2c1c(-c1ccc(F)cc1)c1c(c2-c2ccc(F)cc2)/C(=C(\C#N)c2cc(C#N)cc(C#N)c2)C(c2ccccc2)=C1C#N.
What is the InChIKey of 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?
The InChIKey is YIJRKFFKNDSGIA-NSHMRCKGSA-N. The full InChI is InChI=1S/C58H24F2N8/c1-66-43-25-40(26-44(27-43)67-2)46(31-64)53-51(36-12-8-5-9-13-36)58(68-3)57-49(37-14-18-41(59)19-15-37)54-47(32-65)48(35-10-6-4-7-11-35)52(45(30-63)39-23-33(28-61)22-34(24-39)29-62)55(54)50(56(53)57)38-16-20-42(60)21-17-38/h4-27H/b52-45+,53-46+.
What are the key properties of 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]-4,8-bis(4-fluorophenyl)-5-isocyano-2,6-diphenyl-s-indacen-1-ylidene]methyl]benzene-1,3-dicarbonitrile has a molecular weight of 870.88 g/mol, XLogP of 14.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 153492788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).