5-[(Z)-[(8E)-8-[cyano-(3-cyano-2,6-dideuterio-4,5-diisocyanophenyl)methylidene]-4,7-phenanthrolin-3-ylidene]-isocyanomethyl]-4,6-dideuteriobenzene-1,2,3-tricarbonitrile

C34H10N10 — CID 170528805

About 5-[(Z)-[(8E)-8-[cyano-(3-cyano-2,6-dideuterio-4,5-diisocyanophenyl)methylidene]-4,7-phenanthrolin-3-ylidene]-isocyanomethyl]-4,6-dideuteriobenzene-1,2,3-tricarbonitrile

5-[(Z)-[(8E)-8-[cyano-(3-cyano-2,6-dideuterio-4,5-diisocyanophenyl)methylidene]-4,7-phenanthrolin-3-ylidene]-isocyanomethyl]-4,6-dideuteriobenzene-1,2,3-tricarbonitrile (PubChem CID 170528805) has the molecular formula C34H10N10 and a molecular weight of 562.55 g/mol. Its IUPAC name is 5-[(Z)-[(8E)-8-[cyano-(3-cyano-2,6-dideuterio-4,5-diisocyanophenyl)methylidene]-4,7-phenanthrolin-3-ylidene]-isocyanomethyl]-4,6-dideuteriobenzene-1,2,3-tricarbonitrile.

Molecular Properties

• Compound Name: 5-[(Z)-[(8E)-8-[cyano-(3-cyano-2,6-dideuterio-4,5-diisocyanophenyl)methylidene]-4,7-phenanthrolin-3-ylidene]-isocyanomethyl]-4,6-dideuteriobenzene-1,2,3-tricarbonitrile
• PubChem CID: 170528805
• Molecular Formula: C34H10N10
• Molecular Weight: 562.55 g/mol
• Exact Mass: 562.13
• IUPAC Name: 5-[(Z)-[(8E)-8-[cyano-(3-cyano-2,6-dideuterio-4,5-diisocyanophenyl)methylidene]-4,7-phenanthrolin-3-ylidene]-isocyanomethyl]-4,6-dideuteriobenzene-1,2,3-tricarbonitrile
• SMILES: [2H]c1c(C#N)c(C#N)c(C#N)c([2H])c1/C([N+]#[C-])=c1\ccc2c(ccc3n/c(=C(/C#N)c4c([2H])c(C#N)c([N+]#[C-])c([N+]#[C-])c4[2H])ccc32)n1
• InChI: InChI=1S/C34H10N10/c1-40-32-13-19(10-23(16-37)34(32)42-3)27(18-39)30-6-4-24-25-5-7-31(44-29(25)9-8-28(24)43-30)33(41-2)20-11-21(14-35)26(17-38)22(12-20)15-36/h4-13H/b30-27-,33-31-/i10D,11D,12D,13D
• InChIKey: LPZOMIPOVFZIQY-OWALAXLXSA-N
• XLogP: 5.17
• TPSA: 157.81 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.55
LogP ≤ 5	5.17
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': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-[(8E)-8-[cyano-(3-cyano-2,6-dideuterio-4,5-diisocyanophenyl)methylidene]-4,7-phenanthrolin-3-ylidene]-isocyanomethyl]-4,6-dideuteriobenzene-1,2,3-tricarbonitrile?

The IUPAC name of 5-[(Z)-[(8E)-8-[cyano-(3-cyano-2,6-dideuterio-4,5-diisocyanophenyl)methylidene]-4,7-phenanthrolin-3-ylidene]-isocyanomethyl]-4,6-dideuteriobenzene-1,2,3-tricarbonitrile (CID 170528805) is 5-[(Z)-[(8E)-8-[cyano-(3-cyano-2,6-dideuterio-4,5-diisocyanophenyl)methylidene]-4,7-phenanthrolin-3-ylidene]-isocyanomethyl]-4,6-dideuteriobenzene-1,2,3-tricarbonitrile.

What is the SMILES notation for 5-[(Z)-[(8E)-8-[cyano-(3-cyano-2,6-dideuterio-4,5-diisocyanophenyl)methylidene]-4,7-phenanthrolin-3-ylidene]-isocyanomethyl]-4,6-dideuteriobenzene-1,2,3-tricarbonitrile?

The canonical SMILES for 5-[(Z)-[(8E)-8-[cyano-(3-cyano-2,6-dideuterio-4,5-diisocyanophenyl)methylidene]-4,7-phenanthrolin-3-ylidene]-isocyanomethyl]-4,6-dideuteriobenzene-1,2,3-tricarbonitrile is [2H]c1c(C#N)c(C#N)c(C#N)c([2H])c1/C([N+]#[C-])=c1\ccc2c(ccc3n/c(=C(/C#N)c4c([2H])c(C#N)c([N+]#[C-])c([N+]#[C-])c4[2H])ccc32)n1.

What is the InChIKey of 5-[(Z)-[(8E)-8-[cyano-(3-cyano-2,6-dideuterio-4,5-diisocyanophenyl)methylidene]-4,7-phenanthrolin-3-ylidene]-isocyanomethyl]-4,6-dideuteriobenzene-1,2,3-tricarbonitrile?

The InChIKey is LPZOMIPOVFZIQY-OWALAXLXSA-N. The full InChI is InChI=1S/C34H10N10/c1-40-32-13-19(10-23(16-37)34(32)42-3)27(18-39)30-6-4-24-25-5-7-31(44-29(25)9-8-28(24)43-30)33(41-2)20-11-21(14-35)26(17-38)22(12-20)15-36/h4-13H/b30-27-,33-31-/i10D,11D,12D,13D.

What are the key properties of 5-[(Z)-[(8E)-8-[cyano-(3-cyano-2,6-dideuterio-4,5-diisocyanophenyl)methylidene]-4,7-phenanthrolin-3-ylidene]-isocyanomethyl]-4,6-dideuteriobenzene-1,2,3-tricarbonitrile?

5-[(Z)-[(8E)-8-[cyano-(3-cyano-2,6-dideuterio-4,5-diisocyanophenyl)methylidene]-4,7-phenanthrolin-3-ylidene]-isocyanomethyl]-4,6-dideuteriobenzene-1,2,3-tricarbonitrile has a molecular weight of 562.55 g/mol, XLogP of 5.17, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(Z)-[(8E)-8-[cyano-(3-cyano-2,6-dideuterio-4,5-diisocyanophenyl)methylidene]-4,7-phenanthrolin-3-ylidene]-isocyanomethyl]-4,6-dideuteriobenzene-1,2,3-tricarbonitrile is sourced from PubChem (CID 170528805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).