2-[3-cyano-4,8-bis[3,5-difluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]-6-(diisocyanomethylidene)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[3-cyano-4,8-bis[3,5-difluoro-4-(trifluoromethylsulfanyl)phenyl]-6-(diisocyanomethylidene)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[3-cyano-4,8-bis[3,5-difluoro-4-(trifluoromethylsulfonyl)phenyl]-6-(diisocyanomethylidene)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[3-cyano-6-(diisocyanomethylidene)-4,8-bis(4-fluorophenyl)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile

C132H36F36N24O4S6 — CID 158356232

About 2-[3-cyano-4,8-bis[3,5-difluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]-6-(diisocyanomethylidene)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[3-cyano-4,8-bis[3,5-difluoro-4-(trifluoromethylsulfanyl)phenyl]-6-(diisocyanomethylidene)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[3-cyano-4,8-bis[3,5-difluoro-4-(trifluoromethylsulfonyl)phenyl]-6-(diisocyanomethylidene)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[3-cyano-6-(diisocyanomethylidene)-4,8-bis(4-fluorophenyl)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile

2-[3-cyano-4,8-bis[3,5-difluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]-6-(diisocyanomethylidene)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[3-cyano-4,8-bis[3,5-difluoro-4-(trifluoromethylsulfanyl)phenyl]-6-(diisocyanomethylidene)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[3-cyano-4,8-bis[3,5-difluoro-4-(trifluoromethylsulfonyl)phenyl]-6-(diisocyanomethylidene)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[3-cyano-6-(diisocyanomethylidene)-4,8-bis(4-fluorophenyl)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile (PubChem CID 158356232) has the molecular formula C132H36F36N24O4S6 and a molecular weight of 2898.23 g/mol. Its IUPAC name is 2-[3-cyano-4,8-bis[3,5-difluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]-6-(diisocyanomethylidene)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[3-cyano-4,8-bis[3,5-difluoro-4-(trifluoromethylsulfanyl)phenyl]-6-(diisocyanomethylidene)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[3-cyano-4,8-bis[3,5-difluoro-4-(trifluoromethylsulfonyl)phenyl]-6-(diisocyanomethylidene)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[3-cyano-6-(diisocyanomethylidene)-4,8-bis(4-fluorophenyl)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[3-cyano-4,8-bis[3,5-difluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]-6-(diisocyanomethylidene)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[3-cyano-4,8-bis[3,5-difluoro-4-(trifluoromethylsulfanyl)phenyl]-6-(diisocyanomethylidene)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[3-cyano-4,8-bis[3,5-difluoro-4-(trifluoromethylsulfonyl)phenyl]-6-(diisocyanomethylidene)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[3-cyano-6-(diisocyanomethylidene)-4,8-bis(4-fluorophenyl)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
• PubChem CID: 158356232
• Molecular Formula: C132H36F36N24O4S6
• Molecular Weight: 2898.23 g/mol
• Exact Mass: 2896.11
• IUPAC Name: 2-[3-cyano-4,8-bis[3,5-difluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]-6-(diisocyanomethylidene)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[3-cyano-4,8-bis[3,5-difluoro-4-(trifluoromethylsulfanyl)phenyl]-6-(diisocyanomethylidene)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[3-cyano-4,8-bis[3,5-difluoro-4-(trifluoromethylsulfonyl)phenyl]-6-(diisocyanomethylidene)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[3-cyano-6-(diisocyanomethylidene)-4,8-bis(4-fluorophenyl)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
• SMILES: [C-]#[N+]C([N+]#[C-])=C1Cc2c(-c3cc(F)c(S(=O)(=O)C(F)(F)F)c(F)c3)c3c(c(-c4cc(F)c(S(=O)(=O)C(F)(F)F)c(F)c4)c2=C1[N+]#[C-])CC(=C(C#N)C#N)C=3C#N.[C-]#[N+]C([N+]#[C-])=C1Cc2c(-c3cc(F)c(S(F)(F)(F)(F)F)c(F)c3)c3c(c(-c4cc(F)c(S(F)(F)(F)(F)F)c(F)c4)c2=C1[N+]#[C-])CC(=C(C#N)C#N)C=3C#N.[C-]#[N+]C([N+]#[C-])=C1Cc2c(-c3cc(F)c(SC(F)(F)F)c(F)c3)c3c(c(-c4cc(F)c(SC(F)(F)F)c(F)c4)c2=C1[N+]#[C-])CC(=C(C#N)C#N)C=3C#N.[C-]#[N+]C([N+]#[C-])=C1Cc2c(-c3ccc(F)cc3)c3c(c(-c4ccc(F)cc4)c2=C1[N+]#[C-])CC(=C(C#N)C#N)C=3C#N
• InChI: InChI=1S/C34H8F10N6O4S2.C34H8F10N6S2.C32H8F14N6S2.C32H12F2N6/c1-48-29-19(32(49-2)50-3)9-18-25(13-4-21(35)30(22(36)5-13)55(51,52)33(39,40)41)27-17(8-16(20(27)12-47)15(10-45)11-46)26(28(18)29)14-6-23(37)31(24(38)7-14)56(53,54)34(42,43)44;1-48-29-19(32(49-2)50-3)9-18-25(13-4-21(35)30(22(36)5-13)51-33(39,40)41)27-17(8-16(20(27)12-47)15(10-45)11-46)26(28(18)29)14-6-23(37)31(24(38)7-14)52-34(42,43)44;1-50-29-19(32(51-2)52-3)9-18-25(13-4-21(33)30(22(34)5-13)53(37,38,39,40)41)27-17(8-16(20(27)12-49)15(10-47)11-48)26(28(18)29)14-6-23(35)31(24(36)7-14)54(42,43,44,45)46;1-38-31-25(32(39-2)40-3)13-24-27(17-4-8-20(33)9-5-17)29-23(12-22(26(29)16-37)19(14-35)15-36)28(30(24)31)18-6-10-21(34)11-7-18/h4-7H,8-9H2;4-7H,8-9H2;4-7H,8-9H2;4-11H,12-13H2
• InChIKey: GSXKTIILPQGEFI-UHFFFAOYSA-N
• XLogP: 31.99
• TPSA: 406.08 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 202
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2898.23
LogP ≤ 5	31.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4,8-bis[3,5-difluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]-6-(diisocyanomethylidene)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[3-cyano-4,8-bis[3,5-difluoro-4-(trifluoromethylsulfanyl)phenyl]-6-(diisocyanomethylidene)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[3-cyano-4,8-bis[3,5-difluoro-4-(trifluoromethylsulfonyl)phenyl]-6-(diisocyanomethylidene)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[3-cyano-6-(diisocyanomethylidene)-4,8-bis(4-fluorophenyl)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile?

The IUPAC name of 2-[3-cyano-4,8-bis[3,5-difluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]-6-(diisocyanomethylidene)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[3-cyano-4,8-bis[3,5-difluoro-4-(trifluoromethylsulfanyl)phenyl]-6-(diisocyanomethylidene)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[3-cyano-4,8-bis[3,5-difluoro-4-(trifluoromethylsulfonyl)phenyl]-6-(diisocyanomethylidene)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[3-cyano-6-(diisocyanomethylidene)-4,8-bis(4-fluorophenyl)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile (CID 158356232) is 2-[3-cyano-4,8-bis[3,5-difluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]-6-(diisocyanomethylidene)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[3-cyano-4,8-bis[3,5-difluoro-4-(trifluoromethylsulfanyl)phenyl]-6-(diisocyanomethylidene)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[3-cyano-4,8-bis[3,5-difluoro-4-(trifluoromethylsulfonyl)phenyl]-6-(diisocyanomethylidene)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[3-cyano-6-(diisocyanomethylidene)-4,8-bis(4-fluorophenyl)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile.

What is the SMILES notation for 2-[3-cyano-4,8-bis[3,5-difluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]-6-(diisocyanomethylidene)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[3-cyano-4,8-bis[3,5-difluoro-4-(trifluoromethylsulfanyl)phenyl]-6-(diisocyanomethylidene)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[3-cyano-4,8-bis[3,5-difluoro-4-(trifluoromethylsulfonyl)phenyl]-6-(diisocyanomethylidene)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[3-cyano-6-(diisocyanomethylidene)-4,8-bis(4-fluorophenyl)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile?

The canonical SMILES for 2-[3-cyano-4,8-bis[3,5-difluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]-6-(diisocyanomethylidene)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[3-cyano-4,8-bis[3,5-difluoro-4-(trifluoromethylsulfanyl)phenyl]-6-(diisocyanomethylidene)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[3-cyano-4,8-bis[3,5-difluoro-4-(trifluoromethylsulfonyl)phenyl]-6-(diisocyanomethylidene)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[3-cyano-6-(diisocyanomethylidene)-4,8-bis(4-fluorophenyl)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile is [C-]#[N+]C([N+]#[C-])=C1Cc2c(-c3cc(F)c(S(=O)(=O)C(F)(F)F)c(F)c3)c3c(c(-c4cc(F)c(S(=O)(=O)C(F)(F)F)c(F)c4)c2=C1[N+]#[C-])CC(=C(C#N)C#N)C=3C#N.[C-]#[N+]C([N+]#[C-])=C1Cc2c(-c3cc(F)c(S(F)(F)(F)(F)F)c(F)c3)c3c(c(-c4cc(F)c(S(F)(F)(F)(F)F)c(F)c4)c2=C1[N+]#[C-])CC(=C(C#N)C#N)C=3C#N.[C-]#[N+]C([N+]#[C-])=C1Cc2c(-c3cc(F)c(SC(F)(F)F)c(F)c3)c3c(c(-c4cc(F)c(SC(F)(F)F)c(F)c4)c2=C1[N+]#[C-])CC(=C(C#N)C#N)C=3C#N.[C-]#[N+]C([N+]#[C-])=C1Cc2c(-c3ccc(F)cc3)c3c(c(-c4ccc(F)cc4)c2=C1[N+]#[C-])CC(=C(C#N)C#N)C=3C#N.

What is the InChIKey of 2-[3-cyano-4,8-bis[3,5-difluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]-6-(diisocyanomethylidene)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[3-cyano-4,8-bis[3,5-difluoro-4-(trifluoromethylsulfanyl)phenyl]-6-(diisocyanomethylidene)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[3-cyano-4,8-bis[3,5-difluoro-4-(trifluoromethylsulfonyl)phenyl]-6-(diisocyanomethylidene)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[3-cyano-6-(diisocyanomethylidene)-4,8-bis(4-fluorophenyl)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile?

The InChIKey is GSXKTIILPQGEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H8F10N6O4S2.C34H8F10N6S2.C32H8F14N6S2.C32H12F2N6/c1-48-29-19(32(49-2)50-3)9-18-25(13-4-21(35)30(22(36)5-13)55(51,52)33(39,40)41)27-17(8-16(20(27)12-47)15(10-45)11-46)26(28(18)29)14-6-23(37)31(24(38)7-14)56(53,54)34(42,43)44;1-48-29-19(32(49-2)50-3)9-18-25(13-4-21(35)30(22(36)5-13)51-33(39,40)41)27-17(8-16(20(27)12-47)15(10-45)11-46)26(28(18)29)14-6-23(37)31(24(38)7-14)52-34(42,43)44;1-50-29-19(32(51-2)52-3)9-18-25(13-4-21(33)30(22(34)5-13)53(37,38,39,40)41)27-17(8-16(20(27)12-49)15(10-47)11-48)26(28(18)29)14-6-23(35)31(24(36)7-14)54(42,43,44,45)46;1-38-31-25(32(39-2)40-3)13-24-27(17-4-8-20(33)9-5-17)29-23(12-22(26(29)16-37)19(14-35)15-36)28(30(24)31)18-6-10-21(34)11-7-18/h4-7H,8-9H2;4-7H,8-9H2;4-7H,8-9H2;4-11H,12-13H2.

What are the key properties of 2-[3-cyano-4,8-bis[3,5-difluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]-6-(diisocyanomethylidene)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[3-cyano-4,8-bis[3,5-difluoro-4-(trifluoromethylsulfanyl)phenyl]-6-(diisocyanomethylidene)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[3-cyano-4,8-bis[3,5-difluoro-4-(trifluoromethylsulfonyl)phenyl]-6-(diisocyanomethylidene)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[3-cyano-6-(diisocyanomethylidene)-4,8-bis(4-fluorophenyl)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile?

2-[3-cyano-4,8-bis[3,5-difluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]-6-(diisocyanomethylidene)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[3-cyano-4,8-bis[3,5-difluoro-4-(trifluoromethylsulfanyl)phenyl]-6-(diisocyanomethylidene)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[3-cyano-4,8-bis[3,5-difluoro-4-(trifluoromethylsulfonyl)phenyl]-6-(diisocyanomethylidene)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[3-cyano-6-(diisocyanomethylidene)-4,8-bis(4-fluorophenyl)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile has a molecular weight of 2898.23 g/mol, XLogP of 31.99, 14 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-cyano-4,8-bis[3,5-difluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]-6-(diisocyanomethylidene)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[3-cyano-4,8-bis[3,5-difluoro-4-(trifluoromethylsulfanyl)phenyl]-6-(diisocyanomethylidene)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[3-cyano-4,8-bis[3,5-difluoro-4-(trifluoromethylsulfonyl)phenyl]-6-(diisocyanomethylidene)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[3-cyano-6-(diisocyanomethylidene)-4,8-bis(4-fluorophenyl)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile is sourced from PubChem (CID 158356232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).