2-[(2Z)-3-(dicyanomethylidene)-4,5,7-trifluoro-2-(9-hydroxyindeno[1,2-b]pyridin-5-ylidene)inden-1-ylidene]propanedinitrile

C27H8F3N5O — CID 174300908

About 2-[(2Z)-3-(dicyanomethylidene)-4,5,7-trifluoro-2-(9-hydroxyindeno[1,2-b]pyridin-5-ylidene)inden-1-ylidene]propanedinitrile

2-[(2Z)-3-(dicyanomethylidene)-4,5,7-trifluoro-2-(9-hydroxyindeno[1,2-b]pyridin-5-ylidene)inden-1-ylidene]propanedinitrile (PubChem CID 174300908) has the molecular formula C27H8F3N5O and a molecular weight of 475.39 g/mol. Its IUPAC name is 2-[(2Z)-3-(dicyanomethylidene)-4,5,7-trifluoro-2-(9-hydroxyindeno[1,2-b]pyridin-5-ylidene)inden-1-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[(2Z)-3-(dicyanomethylidene)-4,5,7-trifluoro-2-(9-hydroxyindeno[1,2-b]pyridin-5-ylidene)inden-1-ylidene]propanedinitrile
• PubChem CID: 174300908
• Molecular Formula: C27H8F3N5O
• Molecular Weight: 475.39 g/mol
• Exact Mass: 475.07
• IUPAC Name: 2-[(2Z)-3-(dicyanomethylidene)-4,5,7-trifluoro-2-(9-hydroxyindeno[1,2-b]pyridin-5-ylidene)inden-1-ylidene]propanedinitrile
• SMILES: N#CC(C#N)=C1/C(=C2/c3cccnc3-c3c(O)cccc32)C(=C(C#N)C#N)c2c(F)c(F)cc(F)c21
• InChI: InChI=1S/C27H8F3N5O/c28-16-7-17(29)26(30)25-20(13(10-33)11-34)24(19(23(16)25)12(8-31)9-32)21-14-3-1-5-18(36)22(14)27-15(21)4-2-6-35-27/h1-7,36H/b24-21-
• InChIKey: GHMFOUDZFFNXQX-FLFQWRMESA-N
• XLogP: 5.30
• TPSA: 128.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.39
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-3-(dicyanomethylidene)-4,5,7-trifluoro-2-(9-hydroxyindeno[1,2-b]pyridin-5-ylidene)inden-1-ylidene]propanedinitrile?

The IUPAC name of 2-[(2Z)-3-(dicyanomethylidene)-4,5,7-trifluoro-2-(9-hydroxyindeno[1,2-b]pyridin-5-ylidene)inden-1-ylidene]propanedinitrile (CID 174300908) is 2-[(2Z)-3-(dicyanomethylidene)-4,5,7-trifluoro-2-(9-hydroxyindeno[1,2-b]pyridin-5-ylidene)inden-1-ylidene]propanedinitrile.

What is the SMILES notation for 2-[(2Z)-3-(dicyanomethylidene)-4,5,7-trifluoro-2-(9-hydroxyindeno[1,2-b]pyridin-5-ylidene)inden-1-ylidene]propanedinitrile?

The canonical SMILES for 2-[(2Z)-3-(dicyanomethylidene)-4,5,7-trifluoro-2-(9-hydroxyindeno[1,2-b]pyridin-5-ylidene)inden-1-ylidene]propanedinitrile is N#CC(C#N)=C1/C(=C2/c3cccnc3-c3c(O)cccc32)C(=C(C#N)C#N)c2c(F)c(F)cc(F)c21.

What is the InChIKey of 2-[(2Z)-3-(dicyanomethylidene)-4,5,7-trifluoro-2-(9-hydroxyindeno[1,2-b]pyridin-5-ylidene)inden-1-ylidene]propanedinitrile?

The InChIKey is GHMFOUDZFFNXQX-FLFQWRMESA-N. The full InChI is InChI=1S/C27H8F3N5O/c28-16-7-17(29)26(30)25-20(13(10-33)11-34)24(19(23(16)25)12(8-31)9-32)21-14-3-1-5-18(36)22(14)27-15(21)4-2-6-35-27/h1-7,36H/b24-21-.

What are the key properties of 2-[(2Z)-3-(dicyanomethylidene)-4,5,7-trifluoro-2-(9-hydroxyindeno[1,2-b]pyridin-5-ylidene)inden-1-ylidene]propanedinitrile?

2-[(2Z)-3-(dicyanomethylidene)-4,5,7-trifluoro-2-(9-hydroxyindeno[1,2-b]pyridin-5-ylidene)inden-1-ylidene]propanedinitrile has a molecular weight of 475.39 g/mol, XLogP of 5.30, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2Z)-3-(dicyanomethylidene)-4,5,7-trifluoro-2-(9-hydroxyindeno[1,2-b]pyridin-5-ylidene)inden-1-ylidene]propanedinitrile is sourced from PubChem (CID 174300908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).