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

C32H7F21N4S3 — CID 159561206

About 2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis[2,3,5,6-tetrafluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]-3-(trifluoromethylsulfanyl)-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-(trifluoromethylsulfanyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile (PubChem CID 159561206) has the molecular formula C32H7F21N4S3 and a molecular weight of 942.59 g/mol. Its IUPAC name is 2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis[2,3,5,6-tetrafluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]-3-(trifluoromethylsulfanyl)-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-(pentafluoro-λ6-sulfanyl)phenyl]-3-(trifluoromethylsulfanyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
• PubChem CID: 159561206
• Molecular Formula: C32H7F21N4S3
• Molecular Weight: 942.59 g/mol
• Exact Mass: 941.95
• IUPAC Name: 2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis[2,3,5,6-tetrafluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]-3-(trifluoromethylsulfanyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
• SMILES: [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=3SC(F)(F)F
• InChI: InChI=1S/C32H7F21N4S3/c1-8-10(31(56-2)57-3)4-12-14(8)15(18-20(33)24(37)29(25(38)21(18)34)59(44,45,46,47)48)13-5-11(9(6-54)7-55)28(58-32(41,42)43)17(13)16(12)19-22(35)26(39)30(27(40)23(19)36)60(49,50,51,52)53/h4-5H2,1H3
• InChIKey: FTOIDBWOIYEAPH-UHFFFAOYSA-N
• XLogP: 13.49
• TPSA: 56.30 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	942.59
LogP ≤ 5	13.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-(pentafluoro-λ6-sulfanyl)phenyl]-3-(trifluoromethylsulfanyl)-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-(pentafluoro-λ6-sulfanyl)phenyl]-3-(trifluoromethylsulfanyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile (CID 159561206) is 2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis[2,3,5,6-tetrafluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]-3-(trifluoromethylsulfanyl)-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-(pentafluoro-λ6-sulfanyl)phenyl]-3-(trifluoromethylsulfanyl)-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-(pentafluoro-λ6-sulfanyl)phenyl]-3-(trifluoromethylsulfanyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile is [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=3SC(F)(F)F.

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

The InChIKey is FTOIDBWOIYEAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H7F21N4S3/c1-8-10(31(56-2)57-3)4-12-14(8)15(18-20(33)24(37)29(25(38)21(18)34)59(44,45,46,47)48)13-5-11(9(6-54)7-55)28(58-32(41,42)43)17(13)16(12)19-22(35)26(39)30(27(40)23(19)36)60(49,50,51,52)53/h4-5H2,1H3.

What are the key properties of 2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis[2,3,5,6-tetrafluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]-3-(trifluoromethylsulfanyl)-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-(trifluoromethylsulfanyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile has a molecular weight of 942.59 g/mol, XLogP of 13.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 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-(pentafluoro-λ6-sulfanyl)phenyl]-3-(trifluoromethylsulfanyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile is sourced from PubChem (CID 159561206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).