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

C48H16N10 — CID 153492804

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

4-[(E)-[(5E)-3-cyano-5-[cyano-(3,4-diisocyanophenyl)methylidene]-2-(4-cyanophenyl)-7-isocyano-6-(4-isocyanophenyl)-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,2-dicarbonitrile (PubChem CID 153492804) has the molecular formula C48H16N10 and a molecular weight of 732.73 g/mol. Its IUPAC name is 4-[(E)-[(5E)-3-cyano-5-[cyano-(3,4-diisocyanophenyl)methylidene]-2-(4-cyanophenyl)-7-isocyano-6-(4-isocyanophenyl)-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,2-dicarbonitrile.

Molecular Properties

• Compound Name: 4-[(E)-[(5E)-3-cyano-5-[cyano-(3,4-diisocyanophenyl)methylidene]-2-(4-cyanophenyl)-7-isocyano-6-(4-isocyanophenyl)-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,2-dicarbonitrile
• PubChem CID: 153492804
• Molecular Formula: C48H16N10
• Molecular Weight: 732.73 g/mol
• Exact Mass: 732.16
• IUPAC Name: 4-[(E)-[(5E)-3-cyano-5-[cyano-(3,4-diisocyanophenyl)methylidene]-2-(4-cyanophenyl)-7-isocyano-6-(4-isocyanophenyl)-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,2-dicarbonitrile
• SMILES: [C-]#[N+]C1=C(c2ccc([N+]#[C-])cc2)/C(=C(/C#N)c2ccc([N+]#[C-])c([N+]#[C-])c2)c2cc3c(cc21)/C(=C(\[N+]#[C-])c1ccc(C#N)c(C#N)c1)C(c1ccc(C#N)cc1)=C3C#N
• InChI: InChI=1S/C48H16N10/c1-54-34-15-12-29(13-16-34)44-45(39(25-52)30-14-17-41(55-2)42(19-30)56-3)37-20-35-36(21-38(37)48(44)58-5)46(43(40(35)26-53)28-8-6-27(22-49)7-9-28)47(57-4)31-10-11-32(23-50)33(18-31)24-51/h6-21H/b45-39-,47-46+
• InChIKey: PZSICGWQXADHGI-FGRUJCTRSA-N
• XLogP: 11.43
• TPSA: 140.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.73
LogP ≤ 5	11.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[(5E)-3-cyano-5-[cyano-(3,4-diisocyanophenyl)methylidene]-2-(4-cyanophenyl)-7-isocyano-6-(4-isocyanophenyl)-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,2-dicarbonitrile?

The IUPAC name of 4-[(E)-[(5E)-3-cyano-5-[cyano-(3,4-diisocyanophenyl)methylidene]-2-(4-cyanophenyl)-7-isocyano-6-(4-isocyanophenyl)-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,2-dicarbonitrile (CID 153492804) is 4-[(E)-[(5E)-3-cyano-5-[cyano-(3,4-diisocyanophenyl)methylidene]-2-(4-cyanophenyl)-7-isocyano-6-(4-isocyanophenyl)-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,2-dicarbonitrile.

What is the SMILES notation for 4-[(E)-[(5E)-3-cyano-5-[cyano-(3,4-diisocyanophenyl)methylidene]-2-(4-cyanophenyl)-7-isocyano-6-(4-isocyanophenyl)-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,2-dicarbonitrile?

The canonical SMILES for 4-[(E)-[(5E)-3-cyano-5-[cyano-(3,4-diisocyanophenyl)methylidene]-2-(4-cyanophenyl)-7-isocyano-6-(4-isocyanophenyl)-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,2-dicarbonitrile is [C-]#[N+]C1=C(c2ccc([N+]#[C-])cc2)/C(=C(/C#N)c2ccc([N+]#[C-])c([N+]#[C-])c2)c2cc3c(cc21)/C(=C(\[N+]#[C-])c1ccc(C#N)c(C#N)c1)C(c1ccc(C#N)cc1)=C3C#N.

What is the InChIKey of 4-[(E)-[(5E)-3-cyano-5-[cyano-(3,4-diisocyanophenyl)methylidene]-2-(4-cyanophenyl)-7-isocyano-6-(4-isocyanophenyl)-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,2-dicarbonitrile?

The InChIKey is PZSICGWQXADHGI-FGRUJCTRSA-N. The full InChI is InChI=1S/C48H16N10/c1-54-34-15-12-29(13-16-34)44-45(39(25-52)30-14-17-41(55-2)42(19-30)56-3)37-20-35-36(21-38(37)48(44)58-5)46(43(40(35)26-53)28-8-6-27(22-49)7-9-28)47(57-4)31-10-11-32(23-50)33(18-31)24-51/h6-21H/b45-39-,47-46+.

What are the key properties of 4-[(E)-[(5E)-3-cyano-5-[cyano-(3,4-diisocyanophenyl)methylidene]-2-(4-cyanophenyl)-7-isocyano-6-(4-isocyanophenyl)-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,2-dicarbonitrile?

4-[(E)-[(5E)-3-cyano-5-[cyano-(3,4-diisocyanophenyl)methylidene]-2-(4-cyanophenyl)-7-isocyano-6-(4-isocyanophenyl)-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,2-dicarbonitrile has a molecular weight of 732.73 g/mol, XLogP of 11.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-[(5E)-3-cyano-5-[cyano-(3,4-diisocyanophenyl)methylidene]-2-(4-cyanophenyl)-7-isocyano-6-(4-isocyanophenyl)-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 153492804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).