5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-4,8-bis(4-fluorophenyl)-7-isocyano-2,6-diphenyl-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile

C58H24F2N8 — CID 153492833

IUPAC5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-4,8-bis(4-fluorophenyl)-7-isocyano-2,6-diphenyl-s-indacen-1-ylidene]-isocyanomethyl]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#N)=C(c2ccccc2)/C1=C(/[N+]#[C-])c1cc(C#N)cc(C#N)c1
InChIInChI=1S/C58H24F2N8/c1-65-43-26-39(27-44(28-43)66-2)45(31-63)51-50(36-13-9-6-10-14-36)58(68-4)56-49(38-17-21-42(60)22-18-38)54-52(48(53(51)56)37-15-19-41(59)20-16-37)46(32-64)47(35-11-7-5-8-12-35)55(54)57(67-3)40-24-33(29-61)23-34(25-40)30-62/h5-28H/b51-45+,57-55-
InChIKeyXEUPRUUVMSHZDN-GNVPZRCUSA-N
MW870.88 g/mol
LogP14.61
Rot. Bonds6

About 5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-4,8-bis(4-fluorophenyl)-7-isocyano-2,6-diphenyl-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile

5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-4,8-bis(4-fluorophenyl)-7-isocyano-2,6-diphenyl-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile (PubChem CID 153492833) has the molecular formula C58H24F2N8 and a molecular weight of 870.88 g/mol. Its IUPAC name is 5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-4,8-bis(4-fluorophenyl)-7-isocyano-2,6-diphenyl-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-4,8-bis(4-fluorophenyl)-7-isocyano-2,6-diphenyl-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile
PubChem CID153492833
Molecular FormulaC58H24F2N8
Molecular Weight870.88 g/mol
Exact Mass870.21
IUPAC Name5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-4,8-bis(4-fluorophenyl)-7-isocyano-2,6-diphenyl-s-indacen-1-ylidene]-isocyanomethyl]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#N)=C(c2ccccc2)/C1=C(/[N+]#[C-])c1cc(C#N)cc(C#N)c1
InChIInChI=1S/C58H24F2N8/c1-65-43-26-39(27-44(28-43)66-2)45(31-63)51-50(36-13-9-6-10-14-36)58(68-4)56-49(38-17-21-42(60)22-18-38)54-52(48(53(51)56)37-15-19-41(59)20-16-37)46(32-64)47(35-11-7-5-8-12-35)55(54)57(67-3)40-24-33(29-61)23-34(25-40)30-62/h5-28H/b51-45+,57-55-
InChIKeyXEUPRUUVMSHZDN-GNVPZRCUSA-N
XLogP14.61
TPSA112.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.88
LogP ≤ 514.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-4,8-bis(4-fluorophenyl)-7-isocyano-2,6-diphenyl-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile?
The IUPAC name of 5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-4,8-bis(4-fluorophenyl)-7-isocyano-2,6-diphenyl-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile (CID 153492833) is 5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-4,8-bis(4-fluorophenyl)-7-isocyano-2,6-diphenyl-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-4,8-bis(4-fluorophenyl)-7-isocyano-2,6-diphenyl-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-4,8-bis(4-fluorophenyl)-7-isocyano-2,6-diphenyl-s-indacen-1-ylidene]-isocyanomethyl]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#N)=C(c2ccccc2)/C1=C(/[N+]#[C-])c1cc(C#N)cc(C#N)c1.
What is the InChIKey of 5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-4,8-bis(4-fluorophenyl)-7-isocyano-2,6-diphenyl-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile?
The InChIKey is XEUPRUUVMSHZDN-GNVPZRCUSA-N. The full InChI is InChI=1S/C58H24F2N8/c1-65-43-26-39(27-44(28-43)66-2)45(31-63)51-50(36-13-9-6-10-14-36)58(68-4)56-49(38-17-21-42(60)22-18-38)54-52(48(53(51)56)37-15-19-41(59)20-16-37)46(32-64)47(35-11-7-5-8-12-35)55(54)57(67-3)40-24-33(29-61)23-34(25-40)30-62/h5-28H/b51-45+,57-55-.
What are the key properties of 5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-4,8-bis(4-fluorophenyl)-7-isocyano-2,6-diphenyl-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile?
5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-4,8-bis(4-fluorophenyl)-7-isocyano-2,6-diphenyl-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile has a molecular weight of 870.88 g/mol, XLogP of 14.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-4,8-bis(4-fluorophenyl)-7-isocyano-2,6-diphenyl-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 153492833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).