2-[6-(diisocyanomethylidene)-4,8-difluoro-7-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile

C32H15F5N4 — CID 158223299

About 2-[6-(diisocyanomethylidene)-4,8-difluoro-7-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile

2-[6-(diisocyanomethylidene)-4,8-difluoro-7-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile (PubChem CID 158223299) has the molecular formula C32H15F5N4 and a molecular weight of 550.49 g/mol. Its IUPAC name is 2-[6-(diisocyanomethylidene)-4,8-difluoro-7-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[6-(diisocyanomethylidene)-4,8-difluoro-7-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
• PubChem CID: 158223299
• Molecular Formula: C32H15F5N4
• Molecular Weight: 550.49 g/mol
• Exact Mass: 550.12
• IUPAC Name: 2-[6-(diisocyanomethylidene)-4,8-difluoro-7-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
• SMILES: [C-]#[N+]C([N+]#[C-])=C1Cc2c(F)c3c(c(F)c2=C1c1ccc(C)cc1)CC(=C(C#N)C#N)C=3c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C32H15F5N4/c1-16-4-6-17(7-5-16)26-24(31(40-2)41-3)13-23-28(26)29(33)22-12-21(19(14-38)15-39)25(27(22)30(23)34)18-8-10-20(11-9-18)32(35,36)37/h4-11H,12-13H2,1H3
• InChIKey: WWFHJVYMMXLIQG-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 56.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.49
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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)-4,8-difluoro-7-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile?

The IUPAC name of 2-[6-(diisocyanomethylidene)-4,8-difluoro-7-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile (CID 158223299) is 2-[6-(diisocyanomethylidene)-4,8-difluoro-7-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile.

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

The canonical SMILES for 2-[6-(diisocyanomethylidene)-4,8-difluoro-7-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile is [C-]#[N+]C([N+]#[C-])=C1Cc2c(F)c3c(c(F)c2=C1c1ccc(C)cc1)CC(=C(C#N)C#N)C=3c1ccc(C(F)(F)F)cc1.

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

The InChIKey is WWFHJVYMMXLIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H15F5N4/c1-16-4-6-17(7-5-16)26-24(31(40-2)41-3)13-23-28(26)29(33)22-12-21(19(14-38)15-39)25(27(22)30(23)34)18-8-10-20(11-9-18)32(35,36)37/h4-11H,12-13H2,1H3.

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

2-[6-(diisocyanomethylidene)-4,8-difluoro-7-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile has a molecular weight of 550.49 g/mol, XLogP of 6.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(diisocyanomethylidene)-4,8-difluoro-7-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile is sourced from PubChem (CID 158223299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).