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

C46H18N8 — CID 153492806

About 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-2,6-diphenyl-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile (PubChem CID 153492806) has the molecular formula C46H18N8 and a molecular weight of 682.71 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 153492806
• Molecular Formula: C46H18N8
• Molecular Weight: 682.71 g/mol
• Exact Mass: 682.17
• IUPAC Name: 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
• SMILES: [C-]#[N+]C1=C(c2ccccc2)/C(=C(/C#N)c2cc([N+]#[C-])cc([N+]#[C-])c2)c2cc3c(cc21)C(C#N)=C(c1ccccc1)/C3=C(/[N+]#[C-])c1cc(C#N)cc(C#N)c1
• InChI: InChI=1S/C46H18N8/c1-51-33-18-31(19-34(20-33)52-2)39(25-49)43-37-22-36-35(21-38(37)46(54-4)42(43)30-13-9-6-10-14-30)40(26-50)41(29-11-7-5-8-12-29)44(36)45(53-3)32-16-27(23-47)15-28(17-32)24-48/h5-22H/b43-39-,45-44+
• InChIKey: UPXNNZAYWBROMD-DTNUZDQTSA-N
• XLogP: 11.00
• TPSA: 112.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.71
LogP ≤ 5	11.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is [C-]#[N+]C1=C(c2ccccc2)/C(=C(/C#N)c2cc([N+]#[C-])cc([N+]#[C-])c2)c2cc3c(cc21)C(C#N)=C(c1ccccc1)/C3=C(/[N+]#[C-])c1cc(C#N)cc(C#N)c1.

What is the InChIKey of 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?

The InChIKey is UPXNNZAYWBROMD-DTNUZDQTSA-N. The full InChI is InChI=1S/C46H18N8/c1-51-33-18-31(19-34(20-33)52-2)39(25-49)43-37-22-36-35(21-38(37)46(54-4)42(43)30-13-9-6-10-14-30)40(26-50)41(29-11-7-5-8-12-29)44(36)45(53-3)32-16-27(23-47)15-28(17-32)24-48/h5-22H/b43-39-,45-44+.

What are the key properties of 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-2,6-diphenyl-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile has a molecular weight of 682.71 g/mol, XLogP of 11.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 153492806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).