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

C34H2F8N8 — CID 153489521

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

(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-(4-cyano-2,3,5,6-tetrafluorophenyl)-7-isocyano-6-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-s-indacene-1-carbonitrile (PubChem CID 153489521) has the molecular formula C34H2F8N8 and a molecular weight of 674.43 g/mol. Its IUPAC name is (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-(4-cyano-2,3,5,6-tetrafluorophenyl)-7-isocyano-6-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-s-indacene-1-carbonitrile.

Molecular Properties

• Compound Name: (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-(4-cyano-2,3,5,6-tetrafluorophenyl)-7-isocyano-6-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-s-indacene-1-carbonitrile
• PubChem CID: 153489521
• Molecular Formula: C34H2F8N8
• Molecular Weight: 674.43 g/mol
• Exact Mass: 674.03
• IUPAC Name: (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-(4-cyano-2,3,5,6-tetrafluorophenyl)-7-isocyano-6-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-s-indacene-1-carbonitrile
• SMILES: [C-]#[N+]C1=C(c2c(F)c(F)c([N+]#[C-])c(F)c2F)/C(=C(/C#N)[N+]#[C-])c2cc3c(cc21)C(C#N)=C(c1c(F)c(F)c(C#N)c(F)c1F)/C3=C(\C#N)[N+]#[C-]
• InChI: InChI=1S/C34H2F8N8/c1-47-17(9-45)19-12-6-13-14(5-11(12)15(7-43)21(19)23-27(37)25(35)16(8-44)26(36)28(23)38)33(49-3)22(20(13)18(10-46)48-2)24-29(39)31(41)34(50-4)32(42)30(24)40/h5-6H/b19-17+,20-18-
• InChIKey: QAEPMSSYJQROQW-NADBREJJSA-N
• XLogP: 8.78
• TPSA: 112.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.43
LogP ≤ 5	8.78
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': 'halogenated_ring_1', '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-cyano-2,3,5,6-tetrafluorophenyl)-7-isocyano-6-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-s-indacene-1-carbonitrile?

The IUPAC name of (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-(4-cyano-2,3,5,6-tetrafluorophenyl)-7-isocyano-6-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-s-indacene-1-carbonitrile (CID 153489521) is (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-(4-cyano-2,3,5,6-tetrafluorophenyl)-7-isocyano-6-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-s-indacene-1-carbonitrile.

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

The canonical SMILES for (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-(4-cyano-2,3,5,6-tetrafluorophenyl)-7-isocyano-6-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-s-indacene-1-carbonitrile is [C-]#[N+]C1=C(c2c(F)c(F)c([N+]#[C-])c(F)c2F)/C(=C(/C#N)[N+]#[C-])c2cc3c(cc21)C(C#N)=C(c1c(F)c(F)c(C#N)c(F)c1F)/C3=C(\C#N)[N+]#[C-].

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

The InChIKey is QAEPMSSYJQROQW-NADBREJJSA-N. The full InChI is InChI=1S/C34H2F8N8/c1-47-17(9-45)19-12-6-13-14(5-11(12)15(7-43)21(19)23-27(37)25(35)16(8-44)26(36)28(23)38)33(49-3)22(20(13)18(10-46)48-2)24-29(39)31(41)34(50-4)32(42)30(24)40/h5-6H/b19-17+,20-18-.

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

(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-(4-cyano-2,3,5,6-tetrafluorophenyl)-7-isocyano-6-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-s-indacene-1-carbonitrile has a molecular weight of 674.43 g/mol, XLogP of 8.78, 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-cyano-2,3,5,6-tetrafluorophenyl)-7-isocyano-6-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-s-indacene-1-carbonitrile is sourced from PubChem (CID 153489521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).