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

C96H28F44N16O4S6 — CID 157360618

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

2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis(pentafluoro-λ6-sulfanyl)-3-(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis(2,3,4,5,6-pentafluorophenyl)-3-(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-3-(trifluoromethyl)-4,8-bis(trifluoromethylsulfanyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-3-(trifluoromethyl)-4,8-bis(trifluoromethylsulfonyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile (PubChem CID 157360618) has the molecular formula C96H28F44N16O4S6 and a molecular weight of 2497.70 g/mol. Its IUPAC name is 2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis(pentafluoro-λ6-sulfanyl)-3-(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis(2,3,4,5,6-pentafluorophenyl)-3-(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-3-(trifluoromethyl)-4,8-bis(trifluoromethylsulfanyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-3-(trifluoromethyl)-4,8-bis(trifluoromethylsulfonyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis(pentafluoro-λ6-sulfanyl)-3-(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis(2,3,4,5,6-pentafluorophenyl)-3-(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-3-(trifluoromethyl)-4,8-bis(trifluoromethylsulfanyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-3-(trifluoromethyl)-4,8-bis(trifluoromethylsulfonyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
• PubChem CID: 157360618
• Molecular Formula: C96H28F44N16O4S6
• Molecular Weight: 2497.70 g/mol
• Exact Mass: 2496.01
• IUPAC Name: 2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis(pentafluoro-λ6-sulfanyl)-3-(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis(2,3,4,5,6-pentafluorophenyl)-3-(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-3-(trifluoromethyl)-4,8-bis(trifluoromethylsulfanyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-3-(trifluoromethyl)-4,8-bis(trifluoromethylsulfonyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
• SMILES: [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=3C(F)(F)F.[C-]#[N+]C([N+]#[C-])=C1Cc2c(S(=O)(=O)C(F)(F)F)c3c(c(S(=O)(=O)C(F)(F)F)c2=C1C)CC(=C(C#N)C#N)C=3C(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=3C(F)(F)F.[C-]#[N+]C([N+]#[C-])=C1Cc2c(SC(F)(F)F)c3c(c(SC(F)(F)F)c2=C1C)CC(=C(C#N)C#N)C=3C(F)(F)F
• InChI: InChI=1S/C32H7F13N4.C22H7F9N4O4S2.C22H7F9N4S2.C20H7F13N4S2/c1-8-10(31(48-2)49-3)4-12-14(8)15(18-21(33)25(37)29(41)26(38)22(18)34)13-5-11(9(6-46)7-47)20(32(43,44)45)17(13)16(12)19-23(35)27(39)30(42)28(40)24(19)36;1-8-10(19(34-2)35-3)4-12-14(8)17(40(36,37)21(26,27)28)13-5-11(9(6-32)7-33)16(20(23,24)25)15(13)18(12)41(38,39)22(29,30)31;1-8-10(19(34-2)35-3)4-12-14(8)17(36-21(26,27)28)13-5-11(9(6-32)7-33)16(20(23,24)25)15(13)18(12)37-22(29,30)31;1-8-10(19(36-2)37-3)4-12-14(8)17(38(24,25,26,27)28)13-5-11(9(6-34)7-35)16(20(21,22)23)15(13)18(12)39(29,30,31,32)33/h4-5H2,1H3;4-5H2,1H3;4-5H2,1H3;4-5H2,1H3
• InChIKey: BIPCAMXXJBKUCB-UHFFFAOYSA-N
• XLogP: 26.16
• TPSA: 293.48 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2497.70
LogP ≤ 5	26.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

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

The IUPAC name of 2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis(pentafluoro-λ6-sulfanyl)-3-(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis(2,3,4,5,6-pentafluorophenyl)-3-(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-3-(trifluoromethyl)-4,8-bis(trifluoromethylsulfanyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-3-(trifluoromethyl)-4,8-bis(trifluoromethylsulfonyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile (CID 157360618) is 2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis(pentafluoro-λ6-sulfanyl)-3-(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis(2,3,4,5,6-pentafluorophenyl)-3-(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-3-(trifluoromethyl)-4,8-bis(trifluoromethylsulfanyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-3-(trifluoromethyl)-4,8-bis(trifluoromethylsulfonyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile.

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

The canonical SMILES for 2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis(pentafluoro-λ6-sulfanyl)-3-(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis(2,3,4,5,6-pentafluorophenyl)-3-(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-3-(trifluoromethyl)-4,8-bis(trifluoromethylsulfanyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-3-(trifluoromethyl)-4,8-bis(trifluoromethylsulfonyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile is [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=3C(F)(F)F.[C-]#[N+]C([N+]#[C-])=C1Cc2c(S(=O)(=O)C(F)(F)F)c3c(c(S(=O)(=O)C(F)(F)F)c2=C1C)CC(=C(C#N)C#N)C=3C(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=3C(F)(F)F.[C-]#[N+]C([N+]#[C-])=C1Cc2c(SC(F)(F)F)c3c(c(SC(F)(F)F)c2=C1C)CC(=C(C#N)C#N)C=3C(F)(F)F.

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

The InChIKey is BIPCAMXXJBKUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H7F13N4.C22H7F9N4O4S2.C22H7F9N4S2.C20H7F13N4S2/c1-8-10(31(48-2)49-3)4-12-14(8)15(18-21(33)25(37)29(41)26(38)22(18)34)13-5-11(9(6-46)7-47)20(32(43,44)45)17(13)16(12)19-23(35)27(39)30(42)28(40)24(19)36;1-8-10(19(34-2)35-3)4-12-14(8)17(40(36,37)21(26,27)28)13-5-11(9(6-32)7-33)16(20(23,24)25)15(13)18(12)41(38,39)22(29,30)31;1-8-10(19(34-2)35-3)4-12-14(8)17(36-21(26,27)28)13-5-11(9(6-32)7-33)16(20(23,24)25)15(13)18(12)37-22(29,30)31;1-8-10(19(36-2)37-3)4-12-14(8)17(38(24,25,26,27)28)13-5-11(9(6-34)7-35)16(20(21,22)23)15(13)18(12)39(29,30,31,32)33/h4-5H2,1H3;4-5H2,1H3;4-5H2,1H3;4-5H2,1H3.

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

2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis(pentafluoro-λ6-sulfanyl)-3-(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis(2,3,4,5,6-pentafluorophenyl)-3-(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-3-(trifluoromethyl)-4,8-bis(trifluoromethylsulfanyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-3-(trifluoromethyl)-4,8-bis(trifluoromethylsulfonyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile has a molecular weight of 2497.70 g/mol, XLogP of 26.16, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis(pentafluoro-λ6-sulfanyl)-3-(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis(2,3,4,5,6-pentafluorophenyl)-3-(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-3-(trifluoromethyl)-4,8-bis(trifluoromethylsulfanyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-3-(trifluoromethyl)-4,8-bis(trifluoromethylsulfonyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile is sourced from PubChem (CID 157360618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).