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

C32H15F13N4S3 — CID 159859489

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

2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-4,8-bis(pentafluoro-λ6-sulfanyl)-3-[3-(trifluoromethylsulfanyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile (PubChem CID 159859489) has the molecular formula C32H15F13N4S3 and a molecular weight of 798.67 g/mol. Its IUPAC name is 2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-4,8-bis(pentafluoro-λ6-sulfanyl)-3-[3-(trifluoromethylsulfanyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-4,8-bis(pentafluoro-λ6-sulfanyl)-3-[3-(trifluoromethylsulfanyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
• PubChem CID: 159859489
• Molecular Formula: C32H15F13N4S3
• Molecular Weight: 798.67 g/mol
• Exact Mass: 798.03
• IUPAC Name: 2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-4,8-bis(pentafluoro-λ6-sulfanyl)-3-[3-(trifluoromethylsulfanyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
• SMILES: [C-]#[N+]C([N+]#[C-])=C1Cc2c(S(F)(F)(F)(F)F)c3c(c(S(F)(F)(F)(F)F)c2=C1c1cccc(C)c1)CC(=C(C#N)C#N)C=3c1cccc(SC(F)(F)F)c1
• InChI: InChI=1S/C32H15F13N4S3/c1-16-6-4-7-17(10-16)26-24(31(48-2)49-3)13-23-28(26)29(51(36,37,38,39)40)22-12-21(19(14-46)15-47)25(27(22)30(23)52(41,42,43,44)45)18-8-5-9-20(11-18)50-32(33,34)35/h4-11H,12-13H2,1H3
• InChIKey: VNPICTYTDWKCJZ-UHFFFAOYSA-N
• XLogP: 11.83
• TPSA: 56.30 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.67
LogP ≤ 5	11.83
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'}

Frequently Asked Questions

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

The IUPAC name of 2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-4,8-bis(pentafluoro-λ6-sulfanyl)-3-[3-(trifluoromethylsulfanyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile (CID 159859489) is 2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-4,8-bis(pentafluoro-λ6-sulfanyl)-3-[3-(trifluoromethylsulfanyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile.

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

The canonical SMILES for 2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-4,8-bis(pentafluoro-λ6-sulfanyl)-3-[3-(trifluoromethylsulfanyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile is [C-]#[N+]C([N+]#[C-])=C1Cc2c(S(F)(F)(F)(F)F)c3c(c(S(F)(F)(F)(F)F)c2=C1c1cccc(C)c1)CC(=C(C#N)C#N)C=3c1cccc(SC(F)(F)F)c1.

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

The InChIKey is VNPICTYTDWKCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H15F13N4S3/c1-16-6-4-7-17(10-16)26-24(31(48-2)49-3)13-23-28(26)29(51(36,37,38,39)40)22-12-21(19(14-46)15-47)25(27(22)30(23)52(41,42,43,44)45)18-8-5-9-20(11-18)50-32(33,34)35/h4-11H,12-13H2,1H3.

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

2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-4,8-bis(pentafluoro-λ6-sulfanyl)-3-[3-(trifluoromethylsulfanyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile has a molecular weight of 798.67 g/mol, XLogP of 11.83, 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-(3-methylphenyl)-4,8-bis(pentafluoro-λ6-sulfanyl)-3-[3-(trifluoromethylsulfanyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile is sourced from PubChem (CID 159859489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).