2-(dicyanomethylidene)-6-(diisocyanomethylidene)-3,7-bis(2,3,4,5,6-pentafluorophenyl)-1,5-dihydro-s-indacene-4,8-dicarbonitrile;2-[6-(diisocyanomethylidene)-3,7-bis(2,3,4,5,6-pentafluorophenyl)-4,8-bis(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-3,7-bis(2,3,4,5,6-pentafluorophenyl)-4,8-bis(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile

C96H12F42N14O2 — CID 159527223

About 2-(dicyanomethylidene)-6-(diisocyanomethylidene)-3,7-bis(2,3,4,5,6-pentafluorophenyl)-1,5-dihydro-s-indacene-4,8-dicarbonitrile;2-[6-(diisocyanomethylidene)-3,7-bis(2,3,4,5,6-pentafluorophenyl)-4,8-bis(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-3,7-bis(2,3,4,5,6-pentafluorophenyl)-4,8-bis(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile

2-(dicyanomethylidene)-6-(diisocyanomethylidene)-3,7-bis(2,3,4,5,6-pentafluorophenyl)-1,5-dihydro-s-indacene-4,8-dicarbonitrile;2-[6-(diisocyanomethylidene)-3,7-bis(2,3,4,5,6-pentafluorophenyl)-4,8-bis(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-3,7-bis(2,3,4,5,6-pentafluorophenyl)-4,8-bis(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile (PubChem CID 159527223) has the molecular formula C96H12F42N14O2 and a molecular weight of 2191.16 g/mol. Its IUPAC name is 2-(dicyanomethylidene)-6-(diisocyanomethylidene)-3,7-bis(2,3,4,5,6-pentafluorophenyl)-1,5-dihydro-s-indacene-4,8-dicarbonitrile;2-[6-(diisocyanomethylidene)-3,7-bis(2,3,4,5,6-pentafluorophenyl)-4,8-bis(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-3,7-bis(2,3,4,5,6-pentafluorophenyl)-4,8-bis(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-(dicyanomethylidene)-6-(diisocyanomethylidene)-3,7-bis(2,3,4,5,6-pentafluorophenyl)-1,5-dihydro-s-indacene-4,8-dicarbonitrile;2-[6-(diisocyanomethylidene)-3,7-bis(2,3,4,5,6-pentafluorophenyl)-4,8-bis(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-3,7-bis(2,3,4,5,6-pentafluorophenyl)-4,8-bis(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
• PubChem CID: 159527223
• Molecular Formula: C96H12F42N14O2
• Molecular Weight: 2191.16 g/mol
• Exact Mass: 2190.06
• IUPAC Name: 2-(dicyanomethylidene)-6-(diisocyanomethylidene)-3,7-bis(2,3,4,5,6-pentafluorophenyl)-1,5-dihydro-s-indacene-4,8-dicarbonitrile;2-[6-(diisocyanomethylidene)-3,7-bis(2,3,4,5,6-pentafluorophenyl)-4,8-bis(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-3,7-bis(2,3,4,5,6-pentafluorophenyl)-4,8-bis(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
• SMILES: [C-]#[N+]C([N+]#[C-])=C1Cc2c(C#N)c3c(c(C#N)c2=C1c1c(F)c(F)c(F)c(F)c1F)CC(=C(C#N)C#N)C=3c1c(F)c(F)c(F)c(F)c1F.[C-]#[N+]C([N+]#[C-])=C1Cc2c(C(F)(F)F)c3c(c(C(F)(F)F)c2=C1c1c(F)c(F)c(F)c(F)c1F)CC(=C(C#N)C#N)C=3c1c(F)c(F)c(F)c(F)c1F.[C-]#[N+]C([N+]#[C-])=C1Cc2c(OC(F)(F)F)c3c(c(OC(F)(F)F)c2=C1c1c(F)c(F)c(F)c(F)c1F)CC(=C(C#N)C#N)C=3c1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/C32H4F16N4O2.C32H4F16N4.C32H4F10N6/c1-51-30(52-2)11-4-10-15(13(11)17-20(35)24(39)27(42)25(40)21(17)36)28(53-31(43,44)45)9-3-8(7(5-49)6-50)12(14(9)29(10)54-32(46,47)48)16-18(33)22(37)26(41)23(38)19(16)34;1-51-30(52-2)11-4-10-15(13(11)17-22(35)26(39)29(42)27(40)23(17)36)18(31(43,44)45)9-3-8(7(5-49)6-50)12(14(9)19(10)32(46,47)48)16-20(33)24(37)28(41)25(38)21(16)34;1-47-32(48-2)13-4-12-15(8-46)16-11(14(7-45)17(12)19(13)21-24(35)28(39)31(42)29(40)25(21)36)3-10(9(5-43)6-44)18(16)20-22(33)26(37)30(41)27(38)23(20)34/h3-4H2;3-4H2;3-4H2
• InChIKey: MCNOVSGEGRUTAR-UHFFFAOYSA-N
• XLogP: 21.52
• TPSA: 234.94 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2191.16
LogP ≤ 5	21.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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

Frequently Asked Questions

What is the IUPAC name of 2-(dicyanomethylidene)-6-(diisocyanomethylidene)-3,7-bis(2,3,4,5,6-pentafluorophenyl)-1,5-dihydro-s-indacene-4,8-dicarbonitrile;2-[6-(diisocyanomethylidene)-3,7-bis(2,3,4,5,6-pentafluorophenyl)-4,8-bis(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-3,7-bis(2,3,4,5,6-pentafluorophenyl)-4,8-bis(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile?

The IUPAC name of 2-(dicyanomethylidene)-6-(diisocyanomethylidene)-3,7-bis(2,3,4,5,6-pentafluorophenyl)-1,5-dihydro-s-indacene-4,8-dicarbonitrile;2-[6-(diisocyanomethylidene)-3,7-bis(2,3,4,5,6-pentafluorophenyl)-4,8-bis(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-3,7-bis(2,3,4,5,6-pentafluorophenyl)-4,8-bis(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile (CID 159527223) is 2-(dicyanomethylidene)-6-(diisocyanomethylidene)-3,7-bis(2,3,4,5,6-pentafluorophenyl)-1,5-dihydro-s-indacene-4,8-dicarbonitrile;2-[6-(diisocyanomethylidene)-3,7-bis(2,3,4,5,6-pentafluorophenyl)-4,8-bis(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-3,7-bis(2,3,4,5,6-pentafluorophenyl)-4,8-bis(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile.

What is the SMILES notation for 2-(dicyanomethylidene)-6-(diisocyanomethylidene)-3,7-bis(2,3,4,5,6-pentafluorophenyl)-1,5-dihydro-s-indacene-4,8-dicarbonitrile;2-[6-(diisocyanomethylidene)-3,7-bis(2,3,4,5,6-pentafluorophenyl)-4,8-bis(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-3,7-bis(2,3,4,5,6-pentafluorophenyl)-4,8-bis(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile?

The canonical SMILES for 2-(dicyanomethylidene)-6-(diisocyanomethylidene)-3,7-bis(2,3,4,5,6-pentafluorophenyl)-1,5-dihydro-s-indacene-4,8-dicarbonitrile;2-[6-(diisocyanomethylidene)-3,7-bis(2,3,4,5,6-pentafluorophenyl)-4,8-bis(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-3,7-bis(2,3,4,5,6-pentafluorophenyl)-4,8-bis(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile is [C-]#[N+]C([N+]#[C-])=C1Cc2c(C#N)c3c(c(C#N)c2=C1c1c(F)c(F)c(F)c(F)c1F)CC(=C(C#N)C#N)C=3c1c(F)c(F)c(F)c(F)c1F.[C-]#[N+]C([N+]#[C-])=C1Cc2c(C(F)(F)F)c3c(c(C(F)(F)F)c2=C1c1c(F)c(F)c(F)c(F)c1F)CC(=C(C#N)C#N)C=3c1c(F)c(F)c(F)c(F)c1F.[C-]#[N+]C([N+]#[C-])=C1Cc2c(OC(F)(F)F)c3c(c(OC(F)(F)F)c2=C1c1c(F)c(F)c(F)c(F)c1F)CC(=C(C#N)C#N)C=3c1c(F)c(F)c(F)c(F)c1F.

What is the InChIKey of 2-(dicyanomethylidene)-6-(diisocyanomethylidene)-3,7-bis(2,3,4,5,6-pentafluorophenyl)-1,5-dihydro-s-indacene-4,8-dicarbonitrile;2-[6-(diisocyanomethylidene)-3,7-bis(2,3,4,5,6-pentafluorophenyl)-4,8-bis(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-3,7-bis(2,3,4,5,6-pentafluorophenyl)-4,8-bis(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile?

The InChIKey is MCNOVSGEGRUTAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H4F16N4O2.C32H4F16N4.C32H4F10N6/c1-51-30(52-2)11-4-10-15(13(11)17-20(35)24(39)27(42)25(40)21(17)36)28(53-31(43,44)45)9-3-8(7(5-49)6-50)12(14(9)29(10)54-32(46,47)48)16-18(33)22(37)26(41)23(38)19(16)34;1-51-30(52-2)11-4-10-15(13(11)17-22(35)26(39)29(42)27(40)23(17)36)18(31(43,44)45)9-3-8(7(5-49)6-50)12(14(9)19(10)32(46,47)48)16-20(33)24(37)28(41)25(38)21(16)34;1-47-32(48-2)13-4-12-15(8-46)16-11(14(7-45)17(12)19(13)21-24(35)28(39)31(42)29(40)25(21)36)3-10(9(5-43)6-44)18(16)20-22(33)26(37)30(41)27(38)23(20)34/h3-4H2;3-4H2;3-4H2.

What are the key properties of 2-(dicyanomethylidene)-6-(diisocyanomethylidene)-3,7-bis(2,3,4,5,6-pentafluorophenyl)-1,5-dihydro-s-indacene-4,8-dicarbonitrile;2-[6-(diisocyanomethylidene)-3,7-bis(2,3,4,5,6-pentafluorophenyl)-4,8-bis(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-3,7-bis(2,3,4,5,6-pentafluorophenyl)-4,8-bis(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile?

2-(dicyanomethylidene)-6-(diisocyanomethylidene)-3,7-bis(2,3,4,5,6-pentafluorophenyl)-1,5-dihydro-s-indacene-4,8-dicarbonitrile;2-[6-(diisocyanomethylidene)-3,7-bis(2,3,4,5,6-pentafluorophenyl)-4,8-bis(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-3,7-bis(2,3,4,5,6-pentafluorophenyl)-4,8-bis(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile has a molecular weight of 2191.16 g/mol, XLogP of 21.52, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(dicyanomethylidene)-6-(diisocyanomethylidene)-3,7-bis(2,3,4,5,6-pentafluorophenyl)-1,5-dihydro-s-indacene-4,8-dicarbonitrile;2-[6-(diisocyanomethylidene)-3,7-bis(2,3,4,5,6-pentafluorophenyl)-4,8-bis(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-3,7-bis(2,3,4,5,6-pentafluorophenyl)-4,8-bis(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile is sourced from PubChem (CID 159527223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).