2-[(2E)-3-(cyanomethylidene)-5,6,7-trifluoro-2-indeno[1,2-b]pyridin-5-ylideneinden-1-ylidene]propanedinitrile

C26H9F3N4 — CID 174300480

About 2-[(2E)-3-(cyanomethylidene)-5,6,7-trifluoro-2-indeno[1,2-b]pyridin-5-ylideneinden-1-ylidene]propanedinitrile

2-[(2E)-3-(cyanomethylidene)-5,6,7-trifluoro-2-indeno[1,2-b]pyridin-5-ylideneinden-1-ylidene]propanedinitrile (PubChem CID 174300480) has the molecular formula C26H9F3N4 and a molecular weight of 434.38 g/mol. Its IUPAC name is 2-[(2E)-3-(cyanomethylidene)-5,6,7-trifluoro-2-indeno[1,2-b]pyridin-5-ylideneinden-1-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[(2E)-3-(cyanomethylidene)-5,6,7-trifluoro-2-indeno[1,2-b]pyridin-5-ylideneinden-1-ylidene]propanedinitrile
• PubChem CID: 174300480
• Molecular Formula: C26H9F3N4
• Molecular Weight: 434.38 g/mol
• Exact Mass: 434.08
• IUPAC Name: 2-[(2E)-3-(cyanomethylidene)-5,6,7-trifluoro-2-indeno[1,2-b]pyridin-5-ylideneinden-1-ylidene]propanedinitrile
• SMILES: N#CC=C1/C(=C2/c3ccccc3-c3ncccc32)C(=C(C#N)C#N)c2c1cc(F)c(F)c2F
• InChI: InChI=1S/C26H9F3N4/c27-19-10-18-15(7-8-30)22(20(13(11-31)12-32)23(18)25(29)24(19)28)21-14-4-1-2-5-16(14)26-17(21)6-3-9-33-26/h1-7,9-10H/b15-7?,22-21+
• InChIKey: HLDUWOZFFWHKKJ-YGQSEEBMSA-N
• XLogP: 5.70
• TPSA: 84.26 Ų
• H-Bond Acceptors: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.38
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-3-(cyanomethylidene)-5,6,7-trifluoro-2-indeno[1,2-b]pyridin-5-ylideneinden-1-ylidene]propanedinitrile?

The IUPAC name of 2-[(2E)-3-(cyanomethylidene)-5,6,7-trifluoro-2-indeno[1,2-b]pyridin-5-ylideneinden-1-ylidene]propanedinitrile (CID 174300480) is 2-[(2E)-3-(cyanomethylidene)-5,6,7-trifluoro-2-indeno[1,2-b]pyridin-5-ylideneinden-1-ylidene]propanedinitrile.

What is the SMILES notation for 2-[(2E)-3-(cyanomethylidene)-5,6,7-trifluoro-2-indeno[1,2-b]pyridin-5-ylideneinden-1-ylidene]propanedinitrile?

The canonical SMILES for 2-[(2E)-3-(cyanomethylidene)-5,6,7-trifluoro-2-indeno[1,2-b]pyridin-5-ylideneinden-1-ylidene]propanedinitrile is N#CC=C1/C(=C2/c3ccccc3-c3ncccc32)C(=C(C#N)C#N)c2c1cc(F)c(F)c2F.

What is the InChIKey of 2-[(2E)-3-(cyanomethylidene)-5,6,7-trifluoro-2-indeno[1,2-b]pyridin-5-ylideneinden-1-ylidene]propanedinitrile?

The InChIKey is HLDUWOZFFWHKKJ-YGQSEEBMSA-N. The full InChI is InChI=1S/C26H9F3N4/c27-19-10-18-15(7-8-30)22(20(13(11-31)12-32)23(18)25(29)24(19)28)21-14-4-1-2-5-16(14)26-17(21)6-3-9-33-26/h1-7,9-10H/b15-7?,22-21+.

What are the key properties of 2-[(2E)-3-(cyanomethylidene)-5,6,7-trifluoro-2-indeno[1,2-b]pyridin-5-ylideneinden-1-ylidene]propanedinitrile?

2-[(2E)-3-(cyanomethylidene)-5,6,7-trifluoro-2-indeno[1,2-b]pyridin-5-ylideneinden-1-ylidene]propanedinitrile has a molecular weight of 434.38 g/mol, XLogP of 5.70, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2E)-3-(cyanomethylidene)-5,6,7-trifluoro-2-indeno[1,2-b]pyridin-5-ylideneinden-1-ylidene]propanedinitrile is sourced from PubChem (CID 174300480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).