5-[(3E,5Z)-1-cyano-3,5-bis[cyano(isocyano)methylidene]-6-(3,5-diisocyanophenyl)-7-isocyano-s-indacen-2-yl]benzene-1,3-dicarbonitrile

C36H8N10 — CID 153489575

About 5-[(3E,5Z)-1-cyano-3,5-bis[cyano(isocyano)methylidene]-6-(3,5-diisocyanophenyl)-7-isocyano-s-indacen-2-yl]benzene-1,3-dicarbonitrile

5-[(3E,5Z)-1-cyano-3,5-bis[cyano(isocyano)methylidene]-6-(3,5-diisocyanophenyl)-7-isocyano-s-indacen-2-yl]benzene-1,3-dicarbonitrile (PubChem CID 153489575) has the molecular formula C36H8N10 and a molecular weight of 580.53 g/mol. Its IUPAC name is 5-[(3E,5Z)-1-cyano-3,5-bis[cyano(isocyano)methylidene]-6-(3,5-diisocyanophenyl)-7-isocyano-s-indacen-2-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 5-[(3E,5Z)-1-cyano-3,5-bis[cyano(isocyano)methylidene]-6-(3,5-diisocyanophenyl)-7-isocyano-s-indacen-2-yl]benzene-1,3-dicarbonitrile
• PubChem CID: 153489575
• Molecular Formula: C36H8N10
• Molecular Weight: 580.53 g/mol
• Exact Mass: 580.09
• IUPAC Name: 5-[(3E,5Z)-1-cyano-3,5-bis[cyano(isocyano)methylidene]-6-(3,5-diisocyanophenyl)-7-isocyano-s-indacen-2-yl]benzene-1,3-dicarbonitrile
• SMILES: [C-]#[N+]C1=C(c2cc([N+]#[C-])cc([N+]#[C-])c2)/C(=C(/C#N)[N+]#[C-])c2cc3c(cc21)C(C#N)=C(c1cc(C#N)cc(C#N)c1)/C3=C(\C#N)[N+]#[C-]
• InChI: InChI=1S/C36H8N10/c1-42-23-9-22(10-24(11-23)43-2)33-35(31(18-41)45-4)27-13-26-25(12-28(27)36(33)46-5)29(16-39)32(34(26)30(17-40)44-3)21-7-19(14-37)6-20(8-21)15-38/h6-13H/b34-30+,35-31-
• InChIKey: YATFDVKHVPDPAN-CKROKQIASA-N
• XLogP: 8.09
• TPSA: 140.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.53
LogP ≤ 5	8.09
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 5-[(3E,5Z)-1-cyano-3,5-bis[cyano(isocyano)methylidene]-6-(3,5-diisocyanophenyl)-7-isocyano-s-indacen-2-yl]benzene-1,3-dicarbonitrile?

The IUPAC name of 5-[(3E,5Z)-1-cyano-3,5-bis[cyano(isocyano)methylidene]-6-(3,5-diisocyanophenyl)-7-isocyano-s-indacen-2-yl]benzene-1,3-dicarbonitrile (CID 153489575) is 5-[(3E,5Z)-1-cyano-3,5-bis[cyano(isocyano)methylidene]-6-(3,5-diisocyanophenyl)-7-isocyano-s-indacen-2-yl]benzene-1,3-dicarbonitrile.

What is the SMILES notation for 5-[(3E,5Z)-1-cyano-3,5-bis[cyano(isocyano)methylidene]-6-(3,5-diisocyanophenyl)-7-isocyano-s-indacen-2-yl]benzene-1,3-dicarbonitrile?

The canonical SMILES for 5-[(3E,5Z)-1-cyano-3,5-bis[cyano(isocyano)methylidene]-6-(3,5-diisocyanophenyl)-7-isocyano-s-indacen-2-yl]benzene-1,3-dicarbonitrile is [C-]#[N+]C1=C(c2cc([N+]#[C-])cc([N+]#[C-])c2)/C(=C(/C#N)[N+]#[C-])c2cc3c(cc21)C(C#N)=C(c1cc(C#N)cc(C#N)c1)/C3=C(\C#N)[N+]#[C-].

What is the InChIKey of 5-[(3E,5Z)-1-cyano-3,5-bis[cyano(isocyano)methylidene]-6-(3,5-diisocyanophenyl)-7-isocyano-s-indacen-2-yl]benzene-1,3-dicarbonitrile?

The InChIKey is YATFDVKHVPDPAN-CKROKQIASA-N. The full InChI is InChI=1S/C36H8N10/c1-42-23-9-22(10-24(11-23)43-2)33-35(31(18-41)45-4)27-13-26-25(12-28(27)36(33)46-5)29(16-39)32(34(26)30(17-40)44-3)21-7-19(14-37)6-20(8-21)15-38/h6-13H/b34-30+,35-31-.

What are the key properties of 5-[(3E,5Z)-1-cyano-3,5-bis[cyano(isocyano)methylidene]-6-(3,5-diisocyanophenyl)-7-isocyano-s-indacen-2-yl]benzene-1,3-dicarbonitrile?

5-[(3E,5Z)-1-cyano-3,5-bis[cyano(isocyano)methylidene]-6-(3,5-diisocyanophenyl)-7-isocyano-s-indacen-2-yl]benzene-1,3-dicarbonitrile has a molecular weight of 580.53 g/mol, XLogP of 8.09, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3E,5Z)-1-cyano-3,5-bis[cyano(isocyano)methylidene]-6-(3,5-diisocyanophenyl)-7-isocyano-s-indacen-2-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 153489575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).