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

C106H39F49N12S4 — CID 161162212

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

2-[4,8-bis(4-butyl-2,3,5,6-tetrafluorophenyl)-6-(diisocyanomethylidene)-7-methyl-3-(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis[2,3,5,6-tetrafluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]-3-(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis[2,3,5,6-tetrafluoro-4-(trifluoromethylsulfanyl)phenyl]-3-(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile (PubChem CID 161162212) has the molecular formula C106H39F49N12S4 and a molecular weight of 2539.73 g/mol. Its IUPAC name is 2-[4,8-bis(4-butyl-2,3,5,6-tetrafluorophenyl)-6-(diisocyanomethylidene)-7-methyl-3-(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis[2,3,5,6-tetrafluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]-3-(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis[2,3,5,6-tetrafluoro-4-(trifluoromethylsulfanyl)phenyl]-3-(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[4,8-bis(4-butyl-2,3,5,6-tetrafluorophenyl)-6-(diisocyanomethylidene)-7-methyl-3-(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis[2,3,5,6-tetrafluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]-3-(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis[2,3,5,6-tetrafluoro-4-(trifluoromethylsulfanyl)phenyl]-3-(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
• PubChem CID: 161162212
• Molecular Formula: C106H39F49N12S4
• Molecular Weight: 2539.73 g/mol
• Exact Mass: 2538.15
• IUPAC Name: 2-[4,8-bis(4-butyl-2,3,5,6-tetrafluorophenyl)-6-(diisocyanomethylidene)-7-methyl-3-(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis[2,3,5,6-tetrafluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]-3-(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis[2,3,5,6-tetrafluoro-4-(trifluoromethylsulfanyl)phenyl]-3-(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
• SMILES: [C-]#[N+]C([N+]#[C-])=C1Cc2c(-c3c(F)c(F)c(CCCC)c(F)c3F)c3c(c(-c4c(F)c(F)c(CCCC)c(F)c4F)c2=C1C)CC(=C(C#N)C#N)C=3C(F)(F)F.[C-]#[N+]C([N+]#[C-])=C1Cc2c(-c3c(F)c(F)c(S(F)(F)(F)(F)F)c(F)c3F)c3c(c(-c4c(F)c(F)c(S(F)(F)(F)(F)F)c(F)c4F)c2=C1C)CC(=C(C#N)C#N)C=3C(F)(F)F.[C-]#[N+]C([N+]#[C-])=C1Cc2c(-c3c(F)c(F)c(SC(F)(F)F)c(F)c3F)c3c(c(-c4c(F)c(F)c(SC(F)(F)F)c(F)c4F)c2=C1C)CC(=C(C#N)C#N)C=3C(F)(F)F
• InChI: InChI=1S/C40H25F11N4.C34H7F17N4S2.C32H7F21N4S2/c1-6-8-10-18-31(41)35(45)28(36(46)32(18)42)25-23-13-21(17(14-52)15-53)30(40(49,50)51)27(23)26(22-12-20(16(3)24(22)25)39(54-4)55-5)29-37(47)33(43)19(11-9-7-2)34(44)38(29)48;1-8-10(31(54-2)55-3)4-12-14(8)15(18-21(35)25(39)29(26(40)22(18)36)56-33(46,47)48)13-5-11(9(6-52)7-53)20(32(43,44)45)17(13)16(12)19-23(37)27(41)30(28(42)24(19)38)57-34(49,50)51;1-8-10(31(56-2)57-3)4-12-14(8)15(18-21(33)25(37)29(26(38)22(18)34)58(44,45,46,47)48)13-5-11(9(6-54)7-55)20(32(41,42)43)17(13)16(12)19-23(35)27(39)30(28(40)24(19)36)59(49,50,51,52)53/h6-13H2,1-3H3;4-5H2,1H3;4-5H2,1H3
• InChIKey: UQBJNVYYXNYCIC-UHFFFAOYSA-N
• XLogP: 33.79
• TPSA: 168.90 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2539.73
LogP ≤ 5	33.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[4,8-bis(4-butyl-2,3,5,6-tetrafluorophenyl)-6-(diisocyanomethylidene)-7-methyl-3-(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis[2,3,5,6-tetrafluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]-3-(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis[2,3,5,6-tetrafluoro-4-(trifluoromethylsulfanyl)phenyl]-3-(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile?

The IUPAC name of 2-[4,8-bis(4-butyl-2,3,5,6-tetrafluorophenyl)-6-(diisocyanomethylidene)-7-methyl-3-(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis[2,3,5,6-tetrafluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]-3-(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis[2,3,5,6-tetrafluoro-4-(trifluoromethylsulfanyl)phenyl]-3-(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile (CID 161162212) is 2-[4,8-bis(4-butyl-2,3,5,6-tetrafluorophenyl)-6-(diisocyanomethylidene)-7-methyl-3-(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis[2,3,5,6-tetrafluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]-3-(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis[2,3,5,6-tetrafluoro-4-(trifluoromethylsulfanyl)phenyl]-3-(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile.

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

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

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

The InChIKey is UQBJNVYYXNYCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25F11N4.C34H7F17N4S2.C32H7F21N4S2/c1-6-8-10-18-31(41)35(45)28(36(46)32(18)42)25-23-13-21(17(14-52)15-53)30(40(49,50)51)27(23)26(22-12-20(16(3)24(22)25)39(54-4)55-5)29-37(47)33(43)19(11-9-7-2)34(44)38(29)48;1-8-10(31(54-2)55-3)4-12-14(8)15(18-21(35)25(39)29(26(40)22(18)36)56-33(46,47)48)13-5-11(9(6-52)7-53)20(32(43,44)45)17(13)16(12)19-23(37)27(41)30(28(42)24(19)38)57-34(49,50)51;1-8-10(31(56-2)57-3)4-12-14(8)15(18-21(33)25(37)29(26(38)22(18)34)58(44,45,46,47)48)13-5-11(9(6-54)7-55)20(32(41,42)43)17(13)16(12)19-23(35)27(39)30(28(40)24(19)36)59(49,50,51,52)53/h6-13H2,1-3H3;4-5H2,1H3;4-5H2,1H3.

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

2-[4,8-bis(4-butyl-2,3,5,6-tetrafluorophenyl)-6-(diisocyanomethylidene)-7-methyl-3-(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis[2,3,5,6-tetrafluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]-3-(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis[2,3,5,6-tetrafluoro-4-(trifluoromethylsulfanyl)phenyl]-3-(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile has a molecular weight of 2539.73 g/mol, XLogP of 33.79, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,8-bis(4-butyl-2,3,5,6-tetrafluorophenyl)-6-(diisocyanomethylidene)-7-methyl-3-(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis[2,3,5,6-tetrafluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]-3-(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis[2,3,5,6-tetrafluoro-4-(trifluoromethylsulfanyl)phenyl]-3-(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile is sourced from PubChem (CID 161162212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).