2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-3-[3-(trifluoromethylsulfanyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile

C32H17F3N4S — CID 159160476

About 2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-3-[3-(trifluoromethylsulfanyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile

2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-3-[3-(trifluoromethylsulfanyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile (PubChem CID 159160476) has the molecular formula C32H17F3N4S and a molecular weight of 546.58 g/mol. Its IUPAC name is 2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-3-[3-(trifluoromethylsulfanyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-3-[3-(trifluoromethylsulfanyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
• PubChem CID: 159160476
• Molecular Formula: C32H17F3N4S
• Molecular Weight: 546.58 g/mol
• Exact Mass: 546.11
• IUPAC Name: 2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-3-[3-(trifluoromethylsulfanyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
• SMILES: [C-]#[N+]C([N+]#[C-])=C1Cc2cc3c(cc2=C1c1cccc(C)c1)CC(=C(C#N)C#N)C=3c1cccc(SC(F)(F)F)c1
• InChI: InChI=1S/C32H17F3N4S/c1-18-6-4-7-19(10-18)30-26-12-21-14-27(23(16-36)17-37)29(20-8-5-9-24(11-20)40-32(33,34)35)25(21)13-22(26)15-28(30)31(38-2)39-3/h4-13H,14-15H2,1H3
• InChIKey: RIGYSMIBQBHBJE-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 56.30 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.58
LogP ≤ 5	6.51
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)-3-[3-(trifluoromethylsulfanyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile?

The IUPAC name of 2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-3-[3-(trifluoromethylsulfanyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile (CID 159160476) is 2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-3-[3-(trifluoromethylsulfanyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile.

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

The canonical SMILES for 2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-3-[3-(trifluoromethylsulfanyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile is [C-]#[N+]C([N+]#[C-])=C1Cc2cc3c(cc2=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)-3-[3-(trifluoromethylsulfanyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile?

The InChIKey is RIGYSMIBQBHBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H17F3N4S/c1-18-6-4-7-19(10-18)30-26-12-21-14-27(23(16-36)17-37)29(20-8-5-9-24(11-20)40-32(33,34)35)25(21)13-22(26)15-28(30)31(38-2)39-3/h4-13H,14-15H2,1H3.

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

2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-3-[3-(trifluoromethylsulfanyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile has a molecular weight of 546.58 g/mol, XLogP of 6.51, 3 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)-3-[3-(trifluoromethylsulfanyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile is sourced from PubChem (CID 159160476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).