(3Z,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile

C34H10N8 — CID 153489519

About (3Z,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile

(3Z,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile (PubChem CID 153489519) has the molecular formula C34H10N8 and a molecular weight of 530.51 g/mol. Its IUPAC name is (3Z,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile.

Molecular Properties

• Compound Name: (3Z,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile
• PubChem CID: 153489519
• Molecular Formula: C34H10N8
• Molecular Weight: 530.51 g/mol
• Exact Mass: 530.10
• IUPAC Name: (3Z,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile
• SMILES: [C-]#[N+]C1=C(c2ccccc2)/C(=C(/C#N)[N+]#[C-])c2c(C#N)c3c(c(C#N)c21)C(C#N)=C(c1ccccc1)/C3=C(\C#N)[N+]#[C-]
• InChI: InChI=1S/C34H10N8/c1-40-24(17-38)32-26(19-10-6-4-7-11-19)21(14-35)28-22(15-36)31-30(23(16-37)29(28)32)33(25(18-39)41-2)27(34(31)42-3)20-12-8-5-9-13-20/h4-13H/b32-24-,33-25+
• InChIKey: WOPAAOPTAMUENX-GWXBKVTISA-N
• XLogP: 6.99
• TPSA: 132.03 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.51
LogP ≤ 5	6.99
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 (3Z,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile?

The IUPAC name of (3Z,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile (CID 153489519) is (3Z,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile.

What is the SMILES notation for (3Z,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile?

The canonical SMILES for (3Z,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile is [C-]#[N+]C1=C(c2ccccc2)/C(=C(/C#N)[N+]#[C-])c2c(C#N)c3c(c(C#N)c21)C(C#N)=C(c1ccccc1)/C3=C(\C#N)[N+]#[C-].

What is the InChIKey of (3Z,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile?

The InChIKey is WOPAAOPTAMUENX-GWXBKVTISA-N. The full InChI is InChI=1S/C34H10N8/c1-40-24(17-38)32-26(19-10-6-4-7-11-19)21(14-35)28-22(15-36)31-30(23(16-37)29(28)32)33(25(18-39)41-2)27(34(31)42-3)20-12-8-5-9-13-20/h4-13H/b32-24-,33-25+.

What are the key properties of (3Z,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile?

(3Z,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile has a molecular weight of 530.51 g/mol, XLogP of 6.99, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile is sourced from PubChem (CID 153489519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).