2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis(2,3,5,6-tetrafluoro-4-methylsulfonylphenyl)-3-(trifluoromethoxy)-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-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis[2,3,5,6-tetrafluoro-4-(trifluoromethylsulfonyl)phenyl]-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile

C102H27F45N12O11S6 — CID 159506406

About 2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis(2,3,5,6-tetrafluoro-4-methylsulfonylphenyl)-3-(trifluoromethoxy)-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-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis[2,3,5,6-tetrafluoro-4-(trifluoromethylsulfonyl)phenyl]-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile

2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis(2,3,5,6-tetrafluoro-4-methylsulfonylphenyl)-3-(trifluoromethoxy)-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-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis[2,3,5,6-tetrafluoro-4-(trifluoromethylsulfonyl)phenyl]-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile (PubChem CID 159506406) has the molecular formula C102H27F45N12O11S6 and a molecular weight of 2643.72 g/mol. Its IUPAC name is 2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis(2,3,5,6-tetrafluoro-4-methylsulfonylphenyl)-3-(trifluoromethoxy)-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-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis[2,3,5,6-tetrafluoro-4-(trifluoromethylsulfonyl)phenyl]-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis(2,3,5,6-tetrafluoro-4-methylsulfonylphenyl)-3-(trifluoromethoxy)-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-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis[2,3,5,6-tetrafluoro-4-(trifluoromethylsulfonyl)phenyl]-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
• PubChem CID: 159506406
• Molecular Formula: C102H27F45N12O11S6
• Molecular Weight: 2643.72 g/mol
• Exact Mass: 2641.95
• IUPAC Name: 2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis(2,3,5,6-tetrafluoro-4-methylsulfonylphenyl)-3-(trifluoromethoxy)-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-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis[2,3,5,6-tetrafluoro-4-(trifluoromethylsulfonyl)phenyl]-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
• SMILES: [C-]#[N+]C([N+]#[C-])=C1Cc2c(-c3c(F)c(F)c(S(=O)(=O)C(F)(F)F)c(F)c3F)c3c(c(-c4c(F)c(F)c(S(=O)(=O)C(F)(F)F)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(S(C)(=O)=O)c(F)c3F)c3c(c(-c4c(F)c(F)c(S(C)(=O)=O)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(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=3OC(F)(F)F
• InChI: InChI=1S/C34H7F17N4O5S2.C34H7F17N4OS2.C34H13F11N4O5S2/c1-8-10(31(54-2)55-3)4-12-14(8)15(18-20(35)24(39)29(25(40)21(18)36)61(56,57)33(46,47)48)13-5-11(9(6-52)7-53)28(60-32(43,44)45)17(13)16(12)19-22(37)26(41)30(27(42)23(19)38)62(58,59)34(49,50)51;1-8-10(31(54-2)55-3)4-12-14(8)15(18-20(35)24(39)29(25(40)21(18)36)57-33(46,47)48)13-5-11(9(6-52)7-53)28(56-32(43,44)45)17(13)16(12)19-22(37)26(41)30(27(42)23(19)38)58-34(49,50)51;1-10-12(33(48-2)49-3)6-14-16(10)17(20-22(35)26(39)31(55(4,50)51)27(40)23(20)36)15-7-13(11(8-46)9-47)30(54-34(43,44)45)19(15)18(14)21-24(37)28(41)32(56(5,52)53)29(42)25(21)38/h4-5H2,1H3;4-5H2,1H3;6-7H2,1,4-5H3
• InChIKey: MAAVYQAHZPNQGC-UHFFFAOYSA-N
• XLogP: 24.98
• TPSA: 333.15 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2643.72
LogP ≤ 5	24.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

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-[6-(diisocyanomethylidene)-7-methyl-4,8-bis(2,3,5,6-tetrafluoro-4-methylsulfonylphenyl)-3-(trifluoromethoxy)-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-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis[2,3,5,6-tetrafluoro-4-(trifluoromethylsulfonyl)phenyl]-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile?

The IUPAC name of 2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis(2,3,5,6-tetrafluoro-4-methylsulfonylphenyl)-3-(trifluoromethoxy)-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-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis[2,3,5,6-tetrafluoro-4-(trifluoromethylsulfonyl)phenyl]-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile (CID 159506406) is 2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis(2,3,5,6-tetrafluoro-4-methylsulfonylphenyl)-3-(trifluoromethoxy)-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-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis[2,3,5,6-tetrafluoro-4-(trifluoromethylsulfonyl)phenyl]-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile.

What is the SMILES notation for 2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis(2,3,5,6-tetrafluoro-4-methylsulfonylphenyl)-3-(trifluoromethoxy)-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-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis[2,3,5,6-tetrafluoro-4-(trifluoromethylsulfonyl)phenyl]-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile?

The canonical SMILES for 2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis(2,3,5,6-tetrafluoro-4-methylsulfonylphenyl)-3-(trifluoromethoxy)-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-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis[2,3,5,6-tetrafluoro-4-(trifluoromethylsulfonyl)phenyl]-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile is [C-]#[N+]C([N+]#[C-])=C1Cc2c(-c3c(F)c(F)c(S(=O)(=O)C(F)(F)F)c(F)c3F)c3c(c(-c4c(F)c(F)c(S(=O)(=O)C(F)(F)F)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(S(C)(=O)=O)c(F)c3F)c3c(c(-c4c(F)c(F)c(S(C)(=O)=O)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(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=3OC(F)(F)F.

What is the InChIKey of 2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis(2,3,5,6-tetrafluoro-4-methylsulfonylphenyl)-3-(trifluoromethoxy)-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-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis[2,3,5,6-tetrafluoro-4-(trifluoromethylsulfonyl)phenyl]-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile?

The InChIKey is MAAVYQAHZPNQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H7F17N4O5S2.C34H7F17N4OS2.C34H13F11N4O5S2/c1-8-10(31(54-2)55-3)4-12-14(8)15(18-20(35)24(39)29(25(40)21(18)36)61(56,57)33(46,47)48)13-5-11(9(6-52)7-53)28(60-32(43,44)45)17(13)16(12)19-22(37)26(41)30(27(42)23(19)38)62(58,59)34(49,50)51;1-8-10(31(54-2)55-3)4-12-14(8)15(18-20(35)24(39)29(25(40)21(18)36)57-33(46,47)48)13-5-11(9(6-52)7-53)28(56-32(43,44)45)17(13)16(12)19-22(37)26(41)30(27(42)23(19)38)58-34(49,50)51;1-10-12(33(48-2)49-3)6-14-16(10)17(20-22(35)26(39)31(55(4,50)51)27(40)23(20)36)15-7-13(11(8-46)9-47)30(54-34(43,44)45)19(15)18(14)21-24(37)28(41)32(56(5,52)53)29(42)25(21)38/h4-5H2,1H3;4-5H2,1H3;6-7H2,1,4-5H3.

What are the key properties of 2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis(2,3,5,6-tetrafluoro-4-methylsulfonylphenyl)-3-(trifluoromethoxy)-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-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis[2,3,5,6-tetrafluoro-4-(trifluoromethylsulfonyl)phenyl]-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile?

2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis(2,3,5,6-tetrafluoro-4-methylsulfonylphenyl)-3-(trifluoromethoxy)-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-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis[2,3,5,6-tetrafluoro-4-(trifluoromethylsulfonyl)phenyl]-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile has a molecular weight of 2643.72 g/mol, XLogP of 24.98, 15 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis(2,3,5,6-tetrafluoro-4-methylsulfonylphenyl)-3-(trifluoromethoxy)-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-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis[2,3,5,6-tetrafluoro-4-(trifluoromethylsulfonyl)phenyl]-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile is sourced from PubChem (CID 159506406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).