2-[(E)-cyano-[(2Z,3Z,4E)-2-[cyano-(2,6-dicyano-3,4,5-trideuteriophenyl)methylidene]-4-[(2-cyano-3,4,5-trideuterio-6-isocyanophenyl)-isocyanomethylidene]-3-[isocyano-(3,4,5-trideuterio-2,6-diisocyanophenyl)methylidene]cyclobutylidene]methyl]-4,5,6-trideuteriobenzene-1,3-dicarbonitrile

C44H12N12 — CID 170528758

About 2-[(E)-cyano-[(2Z,3Z,4E)-2-[cyano-(2,6-dicyano-3,4,5-trideuteriophenyl)methylidene]-4-[(2-cyano-3,4,5-trideuterio-6-isocyanophenyl)-isocyanomethylidene]-3-[isocyano-(3,4,5-trideuterio-2,6-diisocyanophenyl)methylidene]cyclobutylidene]methyl]-4,5,6-trideuteriobenzene-1,3-dicarbonitrile

2-[(E)-cyano-[(2Z,3Z,4E)-2-[cyano-(2,6-dicyano-3,4,5-trideuteriophenyl)methylidene]-4-[(2-cyano-3,4,5-trideuterio-6-isocyanophenyl)-isocyanomethylidene]-3-[isocyano-(3,4,5-trideuterio-2,6-diisocyanophenyl)methylidene]cyclobutylidene]methyl]-4,5,6-trideuteriobenzene-1,3-dicarbonitrile (PubChem CID 170528758) has the molecular formula C44H12N12 and a molecular weight of 720.74 g/mol. Its IUPAC name is 2-[(E)-cyano-[(2Z,3Z,4E)-2-[cyano-(2,6-dicyano-3,4,5-trideuteriophenyl)methylidene]-4-[(2-cyano-3,4,5-trideuterio-6-isocyanophenyl)-isocyanomethylidene]-3-[isocyano-(3,4,5-trideuterio-2,6-diisocyanophenyl)methylidene]cyclobutylidene]methyl]-4,5,6-trideuteriobenzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 2-[(E)-cyano-[(2Z,3Z,4E)-2-[cyano-(2,6-dicyano-3,4,5-trideuteriophenyl)methylidene]-4-[(2-cyano-3,4,5-trideuterio-6-isocyanophenyl)-isocyanomethylidene]-3-[isocyano-(3,4,5-trideuterio-2,6-diisocyanophenyl)methylidene]cyclobutylidene]methyl]-4,5,6-trideuteriobenzene-1,3-dicarbonitrile
• PubChem CID: 170528758
• Molecular Formula: C44H12N12
• Molecular Weight: 720.74 g/mol
• Exact Mass: 720.21
• IUPAC Name: 2-[(E)-cyano-[(2Z,3Z,4E)-2-[cyano-(2,6-dicyano-3,4,5-trideuteriophenyl)methylidene]-4-[(2-cyano-3,4,5-trideuterio-6-isocyanophenyl)-isocyanomethylidene]-3-[isocyano-(3,4,5-trideuterio-2,6-diisocyanophenyl)methylidene]cyclobutylidene]methyl]-4,5,6-trideuteriobenzene-1,3-dicarbonitrile
• SMILES: [2H]c1c([2H])c(C#N)c(/C(C#N)=C2/C(=C(/[N+]#[C-])c3c([N+]#[C-])c([2H])c([2H])c([2H])c3[N+]#[C-])/C(=C(/[N+]#[C-])c3c(C#N)c([2H])c([2H])c([2H])c3[N+]#[C-])/C2=C(/C#N)c2c(C#N)c([2H])c([2H])c([2H])c2C#N)c(C#N)c1[2H]
• InChI: InChI=1S/C44H12N12/c1-52-32-15-8-14-29(22-49)37(32)43(55-4)41-38(30(23-50)35-25(18-45)10-6-11-26(35)19-46)39(31(24-51)36-27(20-47)12-7-13-28(36)21-48)42(41)44(56-5)40-33(53-2)16-9-17-34(40)54-3/h6-17H/b38-30-,39-31+,43-41+,44-42-/i6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D
• InChIKey: LAEYSEWYAXUORF-KPMKUTBPSA-N
• XLogP: 9.63
• TPSA: 188.33 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.74
LogP ≤ 5	9.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-cyano-[(2Z,3Z,4E)-2-[cyano-(2,6-dicyano-3,4,5-trideuteriophenyl)methylidene]-4-[(2-cyano-3,4,5-trideuterio-6-isocyanophenyl)-isocyanomethylidene]-3-[isocyano-(3,4,5-trideuterio-2,6-diisocyanophenyl)methylidene]cyclobutylidene]methyl]-4,5,6-trideuteriobenzene-1,3-dicarbonitrile?

The IUPAC name of 2-[(E)-cyano-[(2Z,3Z,4E)-2-[cyano-(2,6-dicyano-3,4,5-trideuteriophenyl)methylidene]-4-[(2-cyano-3,4,5-trideuterio-6-isocyanophenyl)-isocyanomethylidene]-3-[isocyano-(3,4,5-trideuterio-2,6-diisocyanophenyl)methylidene]cyclobutylidene]methyl]-4,5,6-trideuteriobenzene-1,3-dicarbonitrile (CID 170528758) is 2-[(E)-cyano-[(2Z,3Z,4E)-2-[cyano-(2,6-dicyano-3,4,5-trideuteriophenyl)methylidene]-4-[(2-cyano-3,4,5-trideuterio-6-isocyanophenyl)-isocyanomethylidene]-3-[isocyano-(3,4,5-trideuterio-2,6-diisocyanophenyl)methylidene]cyclobutylidene]methyl]-4,5,6-trideuteriobenzene-1,3-dicarbonitrile.

What is the SMILES notation for 2-[(E)-cyano-[(2Z,3Z,4E)-2-[cyano-(2,6-dicyano-3,4,5-trideuteriophenyl)methylidene]-4-[(2-cyano-3,4,5-trideuterio-6-isocyanophenyl)-isocyanomethylidene]-3-[isocyano-(3,4,5-trideuterio-2,6-diisocyanophenyl)methylidene]cyclobutylidene]methyl]-4,5,6-trideuteriobenzene-1,3-dicarbonitrile?

The canonical SMILES for 2-[(E)-cyano-[(2Z,3Z,4E)-2-[cyano-(2,6-dicyano-3,4,5-trideuteriophenyl)methylidene]-4-[(2-cyano-3,4,5-trideuterio-6-isocyanophenyl)-isocyanomethylidene]-3-[isocyano-(3,4,5-trideuterio-2,6-diisocyanophenyl)methylidene]cyclobutylidene]methyl]-4,5,6-trideuteriobenzene-1,3-dicarbonitrile is [2H]c1c([2H])c(C#N)c(/C(C#N)=C2/C(=C(/[N+]#[C-])c3c([N+]#[C-])c([2H])c([2H])c([2H])c3[N+]#[C-])/C(=C(/[N+]#[C-])c3c(C#N)c([2H])c([2H])c([2H])c3[N+]#[C-])/C2=C(/C#N)c2c(C#N)c([2H])c([2H])c([2H])c2C#N)c(C#N)c1[2H].

What is the InChIKey of 2-[(E)-cyano-[(2Z,3Z,4E)-2-[cyano-(2,6-dicyano-3,4,5-trideuteriophenyl)methylidene]-4-[(2-cyano-3,4,5-trideuterio-6-isocyanophenyl)-isocyanomethylidene]-3-[isocyano-(3,4,5-trideuterio-2,6-diisocyanophenyl)methylidene]cyclobutylidene]methyl]-4,5,6-trideuteriobenzene-1,3-dicarbonitrile?

The InChIKey is LAEYSEWYAXUORF-KPMKUTBPSA-N. The full InChI is InChI=1S/C44H12N12/c1-52-32-15-8-14-29(22-49)37(32)43(55-4)41-38(30(23-50)35-25(18-45)10-6-11-26(35)19-46)39(31(24-51)36-27(20-47)12-7-13-28(36)21-48)42(41)44(56-5)40-33(53-2)16-9-17-34(40)54-3/h6-17H/b38-30-,39-31+,43-41+,44-42-/i6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D.

What are the key properties of 2-[(E)-cyano-[(2Z,3Z,4E)-2-[cyano-(2,6-dicyano-3,4,5-trideuteriophenyl)methylidene]-4-[(2-cyano-3,4,5-trideuterio-6-isocyanophenyl)-isocyanomethylidene]-3-[isocyano-(3,4,5-trideuterio-2,6-diisocyanophenyl)methylidene]cyclobutylidene]methyl]-4,5,6-trideuteriobenzene-1,3-dicarbonitrile?

2-[(E)-cyano-[(2Z,3Z,4E)-2-[cyano-(2,6-dicyano-3,4,5-trideuteriophenyl)methylidene]-4-[(2-cyano-3,4,5-trideuterio-6-isocyanophenyl)-isocyanomethylidene]-3-[isocyano-(3,4,5-trideuterio-2,6-diisocyanophenyl)methylidene]cyclobutylidene]methyl]-4,5,6-trideuteriobenzene-1,3-dicarbonitrile has a molecular weight of 720.74 g/mol, XLogP of 9.63, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-cyano-[(2Z,3Z,4E)-2-[cyano-(2,6-dicyano-3,4,5-trideuteriophenyl)methylidene]-4-[(2-cyano-3,4,5-trideuterio-6-isocyanophenyl)-isocyanomethylidene]-3-[isocyano-(3,4,5-trideuterio-2,6-diisocyanophenyl)methylidene]cyclobutylidene]methyl]-4,5,6-trideuteriobenzene-1,3-dicarbonitrile is sourced from PubChem (CID 170528758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).