(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-(4-cyanophenyl)-7-isocyano-6-(4-isocyanophenyl)-s-indacene-1-carbonitrile

C34H10N8 — CID 153489524

About (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-(4-cyanophenyl)-7-isocyano-6-(4-isocyanophenyl)-s-indacene-1-carbonitrile

(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-(4-cyanophenyl)-7-isocyano-6-(4-isocyanophenyl)-s-indacene-1-carbonitrile (PubChem CID 153489524) has the molecular formula C34H10N8 and a molecular weight of 530.51 g/mol. Its IUPAC name is (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-(4-cyanophenyl)-7-isocyano-6-(4-isocyanophenyl)-s-indacene-1-carbonitrile.

Molecular Properties

• Compound Name: (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-(4-cyanophenyl)-7-isocyano-6-(4-isocyanophenyl)-s-indacene-1-carbonitrile
• PubChem CID: 153489524
• Molecular Formula: C34H10N8
• Molecular Weight: 530.51 g/mol
• Exact Mass: 530.10
• IUPAC Name: (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-(4-cyanophenyl)-7-isocyano-6-(4-isocyanophenyl)-s-indacene-1-carbonitrile
• SMILES: [C-]#[N+]C1=C(c2ccc([N+]#[C-])cc2)/C(=C(/C#N)[N+]#[C-])c2cc3c(cc21)C(C#N)=C(c1ccc(C#N)cc1)/C3=C(\C#N)[N+]#[C-]
• InChI: InChI=1S/C34H10N8/c1-39-22-11-9-21(10-12-22)31-33(29(18-38)41-3)25-14-24-23(13-26(25)34(31)42-4)27(16-36)30(32(24)28(17-37)40-2)20-7-5-19(15-35)6-8-20/h5-14H/b32-28+,33-29-
• InChIKey: QOFOUFAXPCLXMG-RYJJHBMFSA-N
• XLogP: 7.67
• TPSA: 112.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.51
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-(4-cyanophenyl)-7-isocyano-6-(4-isocyanophenyl)-s-indacene-1-carbonitrile?

The IUPAC name of (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-(4-cyanophenyl)-7-isocyano-6-(4-isocyanophenyl)-s-indacene-1-carbonitrile (CID 153489524) is (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-(4-cyanophenyl)-7-isocyano-6-(4-isocyanophenyl)-s-indacene-1-carbonitrile.

What is the SMILES notation for (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-(4-cyanophenyl)-7-isocyano-6-(4-isocyanophenyl)-s-indacene-1-carbonitrile?

The canonical SMILES for (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-(4-cyanophenyl)-7-isocyano-6-(4-isocyanophenyl)-s-indacene-1-carbonitrile is [C-]#[N+]C1=C(c2ccc([N+]#[C-])cc2)/C(=C(/C#N)[N+]#[C-])c2cc3c(cc21)C(C#N)=C(c1ccc(C#N)cc1)/C3=C(\C#N)[N+]#[C-].

What is the InChIKey of (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-(4-cyanophenyl)-7-isocyano-6-(4-isocyanophenyl)-s-indacene-1-carbonitrile?

The InChIKey is QOFOUFAXPCLXMG-RYJJHBMFSA-N. The full InChI is InChI=1S/C34H10N8/c1-39-22-11-9-21(10-12-22)31-33(29(18-38)41-3)25-14-24-23(13-26(25)34(31)42-4)27(16-36)30(32(24)28(17-37)40-2)20-7-5-19(15-35)6-8-20/h5-14H/b32-28+,33-29-.

What are the key properties of (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-(4-cyanophenyl)-7-isocyano-6-(4-isocyanophenyl)-s-indacene-1-carbonitrile?

(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-(4-cyanophenyl)-7-isocyano-6-(4-isocyanophenyl)-s-indacene-1-carbonitrile has a molecular weight of 530.51 g/mol, XLogP of 7.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-(4-cyanophenyl)-7-isocyano-6-(4-isocyanophenyl)-s-indacene-1-carbonitrile is sourced from PubChem (CID 153489524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).