2-deuterio-4-[(Z)-[(2E)-2-[(3,4-dicyano-5-deuterio-2,6-diisocyanophenyl)-isocyanomethylidene]-3,4-dioxocyclobutylidene]-isocyanomethyl]-5,6-diisocyanobenzene-1,3-dicarbonitrile

C28H2N10O2 — CID 170528730

About 2-deuterio-4-[(Z)-[(2E)-2-[(3,4-dicyano-5-deuterio-2,6-diisocyanophenyl)-isocyanomethylidene]-3,4-dioxocyclobutylidene]-isocyanomethyl]-5,6-diisocyanobenzene-1,3-dicarbonitrile

2-deuterio-4-[(Z)-[(2E)-2-[(3,4-dicyano-5-deuterio-2,6-diisocyanophenyl)-isocyanomethylidene]-3,4-dioxocyclobutylidene]-isocyanomethyl]-5,6-diisocyanobenzene-1,3-dicarbonitrile (PubChem CID 170528730) has the molecular formula C28H2N10O2 and a molecular weight of 512.40 g/mol. Its IUPAC name is 2-deuterio-4-[(Z)-[(2E)-2-[(3,4-dicyano-5-deuterio-2,6-diisocyanophenyl)-isocyanomethylidene]-3,4-dioxocyclobutylidene]-isocyanomethyl]-5,6-diisocyanobenzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 2-deuterio-4-[(Z)-[(2E)-2-[(3,4-dicyano-5-deuterio-2,6-diisocyanophenyl)-isocyanomethylidene]-3,4-dioxocyclobutylidene]-isocyanomethyl]-5,6-diisocyanobenzene-1,3-dicarbonitrile
• PubChem CID: 170528730
• Molecular Formula: C28H2N10O2
• Molecular Weight: 512.40 g/mol
• Exact Mass: 512.05
• IUPAC Name: 2-deuterio-4-[(Z)-[(2E)-2-[(3,4-dicyano-5-deuterio-2,6-diisocyanophenyl)-isocyanomethylidene]-3,4-dioxocyclobutylidene]-isocyanomethyl]-5,6-diisocyanobenzene-1,3-dicarbonitrile
• SMILES: [2H]c1c(C#N)c([N+]#[C-])c([N+]#[C-])c(/C([N+]#[C-])=c2/c(=O)c(=O)/c2=C(/[N+]#[C-])c2c([N+]#[C-])c([2H])c(C#N)c(C#N)c2[N+]#[C-])c1C#N
• InChI: InChI=1S/C28H2N10O2/c1-33-17-8-13(9-29)16(12-32)23(35-3)19(17)25(37-5)21-20(27(39)28(21)40)24(36-4)18-14(10-30)7-15(11-31)22(34-2)26(18)38-6/h7-8H/b24-20-,25-21+/i7D,8D
• InChIKey: PEMBOWJWUWHIOZ-SFLRQLCTSA-N
• XLogP: 3.12
• TPSA: 155.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.40
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-deuterio-4-[(Z)-[(2E)-2-[(3,4-dicyano-5-deuterio-2,6-diisocyanophenyl)-isocyanomethylidene]-3,4-dioxocyclobutylidene]-isocyanomethyl]-5,6-diisocyanobenzene-1,3-dicarbonitrile?

The IUPAC name of 2-deuterio-4-[(Z)-[(2E)-2-[(3,4-dicyano-5-deuterio-2,6-diisocyanophenyl)-isocyanomethylidene]-3,4-dioxocyclobutylidene]-isocyanomethyl]-5,6-diisocyanobenzene-1,3-dicarbonitrile (CID 170528730) is 2-deuterio-4-[(Z)-[(2E)-2-[(3,4-dicyano-5-deuterio-2,6-diisocyanophenyl)-isocyanomethylidene]-3,4-dioxocyclobutylidene]-isocyanomethyl]-5,6-diisocyanobenzene-1,3-dicarbonitrile.

What is the SMILES notation for 2-deuterio-4-[(Z)-[(2E)-2-[(3,4-dicyano-5-deuterio-2,6-diisocyanophenyl)-isocyanomethylidene]-3,4-dioxocyclobutylidene]-isocyanomethyl]-5,6-diisocyanobenzene-1,3-dicarbonitrile?

The canonical SMILES for 2-deuterio-4-[(Z)-[(2E)-2-[(3,4-dicyano-5-deuterio-2,6-diisocyanophenyl)-isocyanomethylidene]-3,4-dioxocyclobutylidene]-isocyanomethyl]-5,6-diisocyanobenzene-1,3-dicarbonitrile is [2H]c1c(C#N)c([N+]#[C-])c([N+]#[C-])c(/C([N+]#[C-])=c2/c(=O)c(=O)/c2=C(/[N+]#[C-])c2c([N+]#[C-])c([2H])c(C#N)c(C#N)c2[N+]#[C-])c1C#N.

What is the InChIKey of 2-deuterio-4-[(Z)-[(2E)-2-[(3,4-dicyano-5-deuterio-2,6-diisocyanophenyl)-isocyanomethylidene]-3,4-dioxocyclobutylidene]-isocyanomethyl]-5,6-diisocyanobenzene-1,3-dicarbonitrile?

The InChIKey is PEMBOWJWUWHIOZ-SFLRQLCTSA-N. The full InChI is InChI=1S/C28H2N10O2/c1-33-17-8-13(9-29)16(12-32)23(35-3)19(17)25(37-5)21-20(27(39)28(21)40)24(36-4)18-14(10-30)7-15(11-31)22(34-2)26(18)38-6/h7-8H/b24-20-,25-21+/i7D,8D.

What are the key properties of 2-deuterio-4-[(Z)-[(2E)-2-[(3,4-dicyano-5-deuterio-2,6-diisocyanophenyl)-isocyanomethylidene]-3,4-dioxocyclobutylidene]-isocyanomethyl]-5,6-diisocyanobenzene-1,3-dicarbonitrile?

2-deuterio-4-[(Z)-[(2E)-2-[(3,4-dicyano-5-deuterio-2,6-diisocyanophenyl)-isocyanomethylidene]-3,4-dioxocyclobutylidene]-isocyanomethyl]-5,6-diisocyanobenzene-1,3-dicarbonitrile has a molecular weight of 512.40 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-deuterio-4-[(Z)-[(2E)-2-[(3,4-dicyano-5-deuterio-2,6-diisocyanophenyl)-isocyanomethylidene]-3,4-dioxocyclobutylidene]-isocyanomethyl]-5,6-diisocyanobenzene-1,3-dicarbonitrile is sourced from PubChem (CID 170528730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).