2-[4,8-bis(4-cyano-2,3,5,6-tetrafluorophenyl)-6-(diisocyanomethylidene)-7-methyl-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis(pentafluoro-λ6-sulfanyl)-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis(2,3,4,5,6-pentafluorophenyl)-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile

C86H21F37N14O3S2 — CID 161215611

About 2-[4,8-bis(4-cyano-2,3,5,6-tetrafluorophenyl)-6-(diisocyanomethylidene)-7-methyl-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis(pentafluoro-λ6-sulfanyl)-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis(2,3,4,5,6-pentafluorophenyl)-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile

2-[4,8-bis(4-cyano-2,3,5,6-tetrafluorophenyl)-6-(diisocyanomethylidene)-7-methyl-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis(pentafluoro-λ6-sulfanyl)-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis(2,3,4,5,6-pentafluorophenyl)-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile (PubChem CID 161215611) has the molecular formula C86H21F37N14O3S2 and a molecular weight of 2065.27 g/mol. Its IUPAC name is 2-[4,8-bis(4-cyano-2,3,5,6-tetrafluorophenyl)-6-(diisocyanomethylidene)-7-methyl-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis(pentafluoro-λ6-sulfanyl)-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis(2,3,4,5,6-pentafluorophenyl)-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[4,8-bis(4-cyano-2,3,5,6-tetrafluorophenyl)-6-(diisocyanomethylidene)-7-methyl-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis(pentafluoro-λ6-sulfanyl)-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis(2,3,4,5,6-pentafluorophenyl)-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
• PubChem CID: 161215611
• Molecular Formula: C86H21F37N14O3S2
• Molecular Weight: 2065.27 g/mol
• Exact Mass: 2064.08
• IUPAC Name: 2-[4,8-bis(4-cyano-2,3,5,6-tetrafluorophenyl)-6-(diisocyanomethylidene)-7-methyl-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis(pentafluoro-λ6-sulfanyl)-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis(2,3,4,5,6-pentafluorophenyl)-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
• SMILES: [C-]#[N+]C([N+]#[C-])=C1Cc2c(-c3c(F)c(F)c(C#N)c(F)c3F)c3c(c(-c4c(F)c(F)c(C#N)c(F)c4F)c2=C1C)CC(=C(C#N)C#N)C=3OC(F)(F)F.[C-]#[N+]C([N+]#[C-])=C1Cc2c(-c3c(F)c(F)c(F)c(F)c3F)c3c(c(-c4c(F)c(F)c(F)c(F)c4F)c2=C1C)CC(=C(C#N)C#N)C=3OC(F)(F)F.[C-]#[N+]C([N+]#[C-])=C1Cc2c(S(F)(F)(F)(F)F)c3c(c(S(F)(F)(F)(F)F)c2=C1C)CC(=C(C#N)C#N)C=3OC(F)(F)F
• InChI: InChI=1S/C34H7F11N6O.C32H7F13N4O.C20H7F13N4OS2/c1-10-12(33(50-2)51-3)4-14-18(10)19(22-28(39)24(35)16(8-48)25(36)29(22)40)15-5-13(11(6-46)7-47)32(52-34(43,44)45)21(15)20(14)23-30(41)26(37)17(9-49)27(38)31(23)42;1-8-10(31(48-2)49-3)4-12-14(8)15(18-20(33)24(37)28(41)25(38)21(18)34)13-5-11(9(6-46)7-47)30(50-32(43,44)45)17(13)16(12)19-22(35)26(39)29(42)27(40)23(19)36;1-8-10(19(36-2)37-3)4-12-14(8)17(39(24,25,26,27)28)13-5-11(9(6-34)7-35)16(38-20(21,22)23)15(13)18(12)40(29,30,31,32)33/h4-5H2,1H3;4-5H2,1H3;4-5H2,1H3
• InChIKey: UWUYAIBTRPLKIK-UHFFFAOYSA-N
• XLogP: 23.25
• TPSA: 244.17 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2065.27
LogP ≤ 5	23.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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-[4,8-bis(4-cyano-2,3,5,6-tetrafluorophenyl)-6-(diisocyanomethylidene)-7-methyl-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis(pentafluoro-λ6-sulfanyl)-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis(2,3,4,5,6-pentafluorophenyl)-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile?

The IUPAC name of 2-[4,8-bis(4-cyano-2,3,5,6-tetrafluorophenyl)-6-(diisocyanomethylidene)-7-methyl-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis(pentafluoro-λ6-sulfanyl)-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis(2,3,4,5,6-pentafluorophenyl)-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile (CID 161215611) is 2-[4,8-bis(4-cyano-2,3,5,6-tetrafluorophenyl)-6-(diisocyanomethylidene)-7-methyl-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis(pentafluoro-λ6-sulfanyl)-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis(2,3,4,5,6-pentafluorophenyl)-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile.

What is the SMILES notation for 2-[4,8-bis(4-cyano-2,3,5,6-tetrafluorophenyl)-6-(diisocyanomethylidene)-7-methyl-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis(pentafluoro-λ6-sulfanyl)-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis(2,3,4,5,6-pentafluorophenyl)-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile?

The canonical SMILES for 2-[4,8-bis(4-cyano-2,3,5,6-tetrafluorophenyl)-6-(diisocyanomethylidene)-7-methyl-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis(pentafluoro-λ6-sulfanyl)-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis(2,3,4,5,6-pentafluorophenyl)-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile is [C-]#[N+]C([N+]#[C-])=C1Cc2c(-c3c(F)c(F)c(C#N)c(F)c3F)c3c(c(-c4c(F)c(F)c(C#N)c(F)c4F)c2=C1C)CC(=C(C#N)C#N)C=3OC(F)(F)F.[C-]#[N+]C([N+]#[C-])=C1Cc2c(-c3c(F)c(F)c(F)c(F)c3F)c3c(c(-c4c(F)c(F)c(F)c(F)c4F)c2=C1C)CC(=C(C#N)C#N)C=3OC(F)(F)F.[C-]#[N+]C([N+]#[C-])=C1Cc2c(S(F)(F)(F)(F)F)c3c(c(S(F)(F)(F)(F)F)c2=C1C)CC(=C(C#N)C#N)C=3OC(F)(F)F.

What is the InChIKey of 2-[4,8-bis(4-cyano-2,3,5,6-tetrafluorophenyl)-6-(diisocyanomethylidene)-7-methyl-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis(pentafluoro-λ6-sulfanyl)-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis(2,3,4,5,6-pentafluorophenyl)-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile?

The InChIKey is UWUYAIBTRPLKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H7F11N6O.C32H7F13N4O.C20H7F13N4OS2/c1-10-12(33(50-2)51-3)4-14-18(10)19(22-28(39)24(35)16(8-48)25(36)29(22)40)15-5-13(11(6-46)7-47)32(52-34(43,44)45)21(15)20(14)23-30(41)26(37)17(9-49)27(38)31(23)42;1-8-10(31(48-2)49-3)4-12-14(8)15(18-20(33)24(37)28(41)25(38)21(18)34)13-5-11(9(6-46)7-47)30(50-32(43,44)45)17(13)16(12)19-22(35)26(39)29(42)27(40)23(19)36;1-8-10(19(36-2)37-3)4-12-14(8)17(39(24,25,26,27)28)13-5-11(9(6-34)7-35)16(38-20(21,22)23)15(13)18(12)40(29,30,31,32)33/h4-5H2,1H3;4-5H2,1H3;4-5H2,1H3.

What are the key properties of 2-[4,8-bis(4-cyano-2,3,5,6-tetrafluorophenyl)-6-(diisocyanomethylidene)-7-methyl-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis(pentafluoro-λ6-sulfanyl)-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis(2,3,4,5,6-pentafluorophenyl)-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile?

2-[4,8-bis(4-cyano-2,3,5,6-tetrafluorophenyl)-6-(diisocyanomethylidene)-7-methyl-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis(pentafluoro-λ6-sulfanyl)-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis(2,3,4,5,6-pentafluorophenyl)-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile has a molecular weight of 2065.27 g/mol, XLogP of 23.25, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,8-bis(4-cyano-2,3,5,6-tetrafluorophenyl)-6-(diisocyanomethylidene)-7-methyl-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis(pentafluoro-λ6-sulfanyl)-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis(2,3,4,5,6-pentafluorophenyl)-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile is sourced from PubChem (CID 161215611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).