2-[7-(dicyanomethylidene)-9-(2-ethyl-3,4,5,6-tetrafluorophenyl)sulfonyl-5,6-difluoro-2-(2,3,4,5,6-pentafluorophenyl)sulfonylindeno[1,2-a]fluoren-12-ylidene]propanedinitrile;ethane

C42H17F11N4O4S2 — CID 153343086

About 2-[7-(dicyanomethylidene)-9-(2-ethyl-3,4,5,6-tetrafluorophenyl)sulfonyl-5,6-difluoro-2-(2,3,4,5,6-pentafluorophenyl)sulfonylindeno[1,2-a]fluoren-12-ylidene]propanedinitrile;ethane

2-[7-(dicyanomethylidene)-9-(2-ethyl-3,4,5,6-tetrafluorophenyl)sulfonyl-5,6-difluoro-2-(2,3,4,5,6-pentafluorophenyl)sulfonylindeno[1,2-a]fluoren-12-ylidene]propanedinitrile;ethane (PubChem CID 153343086) has the molecular formula C42H17F11N4O4S2 and a molecular weight of 914.73 g/mol. Its IUPAC name is 2-[7-(dicyanomethylidene)-9-(2-ethyl-3,4,5,6-tetrafluorophenyl)sulfonyl-5,6-difluoro-2-(2,3,4,5,6-pentafluorophenyl)sulfonylindeno[1,2-a]fluoren-12-ylidene]propanedinitrile;ethane.

Molecular Properties

• Compound Name: 2-[7-(dicyanomethylidene)-9-(2-ethyl-3,4,5,6-tetrafluorophenyl)sulfonyl-5,6-difluoro-2-(2,3,4,5,6-pentafluorophenyl)sulfonylindeno[1,2-a]fluoren-12-ylidene]propanedinitrile;ethane
• PubChem CID: 153343086
• Molecular Formula: C42H17F11N4O4S2
• Molecular Weight: 914.73 g/mol
• Exact Mass: 914.05
• IUPAC Name: 2-[7-(dicyanomethylidene)-9-(2-ethyl-3,4,5,6-tetrafluorophenyl)sulfonyl-5,6-difluoro-2-(2,3,4,5,6-pentafluorophenyl)sulfonylindeno[1,2-a]fluoren-12-ylidene]propanedinitrile;ethane
• SMILES: CC.CCc1c(F)c(F)c(F)c(F)c1S(=O)(=O)c1ccc2c(c1)C(=C(C#N)C#N)c1c(F)c(F)c3c(c1-2)C(=C(C#N)C#N)c1cc(S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)ccc1-3
• InChI: InChI=1S/C40H11F11N4O4S2.C2H6/c1-2-17-28(41)31(44)33(46)36(49)39(17)60(56,57)15-3-5-18-20(7-15)23(14(11-54)12-55)27-24(18)26-22(13(9-52)10-53)21-8-16(4-6-19(21)25(26)29(42)30(27)43)61(58,59)40-37(50)34(47)32(45)35(48)38(40)51;1-2/h3-8H,2H2,1H3;1-2H3
• InChIKey: JQTKYJZWVNKFGN-UHFFFAOYSA-N
• XLogP: 10.13
• TPSA: 163.44 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	914.73
LogP ≤ 5	10.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[7-(dicyanomethylidene)-9-(2-ethyl-3,4,5,6-tetrafluorophenyl)sulfonyl-5,6-difluoro-2-(2,3,4,5,6-pentafluorophenyl)sulfonylindeno[1,2-a]fluoren-12-ylidene]propanedinitrile;ethane?

The IUPAC name of 2-[7-(dicyanomethylidene)-9-(2-ethyl-3,4,5,6-tetrafluorophenyl)sulfonyl-5,6-difluoro-2-(2,3,4,5,6-pentafluorophenyl)sulfonylindeno[1,2-a]fluoren-12-ylidene]propanedinitrile;ethane (CID 153343086) is 2-[7-(dicyanomethylidene)-9-(2-ethyl-3,4,5,6-tetrafluorophenyl)sulfonyl-5,6-difluoro-2-(2,3,4,5,6-pentafluorophenyl)sulfonylindeno[1,2-a]fluoren-12-ylidene]propanedinitrile;ethane.

What is the SMILES notation for 2-[7-(dicyanomethylidene)-9-(2-ethyl-3,4,5,6-tetrafluorophenyl)sulfonyl-5,6-difluoro-2-(2,3,4,5,6-pentafluorophenyl)sulfonylindeno[1,2-a]fluoren-12-ylidene]propanedinitrile;ethane?

The canonical SMILES for 2-[7-(dicyanomethylidene)-9-(2-ethyl-3,4,5,6-tetrafluorophenyl)sulfonyl-5,6-difluoro-2-(2,3,4,5,6-pentafluorophenyl)sulfonylindeno[1,2-a]fluoren-12-ylidene]propanedinitrile;ethane is CC.CCc1c(F)c(F)c(F)c(F)c1S(=O)(=O)c1ccc2c(c1)C(=C(C#N)C#N)c1c(F)c(F)c3c(c1-2)C(=C(C#N)C#N)c1cc(S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)ccc1-3.

What is the InChIKey of 2-[7-(dicyanomethylidene)-9-(2-ethyl-3,4,5,6-tetrafluorophenyl)sulfonyl-5,6-difluoro-2-(2,3,4,5,6-pentafluorophenyl)sulfonylindeno[1,2-a]fluoren-12-ylidene]propanedinitrile;ethane?

The InChIKey is JQTKYJZWVNKFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H11F11N4O4S2.C2H6/c1-2-17-28(41)31(44)33(46)36(49)39(17)60(56,57)15-3-5-18-20(7-15)23(14(11-54)12-55)27-24(18)26-22(13(9-52)10-53)21-8-16(4-6-19(21)25(26)29(42)30(27)43)61(58,59)40-37(50)34(47)32(45)35(48)38(40)51;1-2/h3-8H,2H2,1H3;1-2H3.

What are the key properties of 2-[7-(dicyanomethylidene)-9-(2-ethyl-3,4,5,6-tetrafluorophenyl)sulfonyl-5,6-difluoro-2-(2,3,4,5,6-pentafluorophenyl)sulfonylindeno[1,2-a]fluoren-12-ylidene]propanedinitrile;ethane?

2-[7-(dicyanomethylidene)-9-(2-ethyl-3,4,5,6-tetrafluorophenyl)sulfonyl-5,6-difluoro-2-(2,3,4,5,6-pentafluorophenyl)sulfonylindeno[1,2-a]fluoren-12-ylidene]propanedinitrile;ethane has a molecular weight of 914.73 g/mol, XLogP of 10.13, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(dicyanomethylidene)-9-(2-ethyl-3,4,5,6-tetrafluorophenyl)sulfonyl-5,6-difluoro-2-(2,3,4,5,6-pentafluorophenyl)sulfonylindeno[1,2-a]fluoren-12-ylidene]propanedinitrile;ethane is sourced from PubChem (CID 153343086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).