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

C34H17F7N4O4S2 — CID 158471373

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

2-[4,8-bis(3,5-difluoro-4-methylsulfonylphenyl)-6-(diisocyanomethylidene)-7-methyl-3-(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile (PubChem CID 158471373) has the molecular formula C34H17F7N4O4S2 and a molecular weight of 742.65 g/mol. Its IUPAC name is 2-[4,8-bis(3,5-difluoro-4-methylsulfonylphenyl)-6-(diisocyanomethylidene)-7-methyl-3-(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[4,8-bis(3,5-difluoro-4-methylsulfonylphenyl)-6-(diisocyanomethylidene)-7-methyl-3-(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
• PubChem CID: 158471373
• Molecular Formula: C34H17F7N4O4S2
• Molecular Weight: 742.65 g/mol
• Exact Mass: 742.06
• IUPAC Name: 2-[4,8-bis(3,5-difluoro-4-methylsulfonylphenyl)-6-(diisocyanomethylidene)-7-methyl-3-(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
• SMILES: [C-]#[N+]C([N+]#[C-])=C1Cc2c(-c3cc(F)c(S(C)(=O)=O)c(F)c3)c3c(c(-c4cc(F)c(S(C)(=O)=O)c(F)c4)c2=C1C)CC(=C(C#N)C#N)C=3C(F)(F)F
• InChI: InChI=1S/C34H17F7N4O4S2/c1-14-18(33(44-2)45-3)10-20-26(14)27(15-6-22(35)31(23(36)7-15)50(4,46)47)21-11-19(17(12-42)13-43)30(34(39,40)41)29(21)28(20)16-8-24(37)32(25(38)9-16)51(5,48)49/h6-9H,10-11H2,1,4-5H3
• InChIKey: JEQIBZKAOPBYGL-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 124.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.65
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[4,8-bis(3,5-difluoro-4-methylsulfonylphenyl)-6-(diisocyanomethylidene)-7-methyl-3-(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile?

The IUPAC name of 2-[4,8-bis(3,5-difluoro-4-methylsulfonylphenyl)-6-(diisocyanomethylidene)-7-methyl-3-(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile (CID 158471373) is 2-[4,8-bis(3,5-difluoro-4-methylsulfonylphenyl)-6-(diisocyanomethylidene)-7-methyl-3-(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile.

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

The canonical SMILES for 2-[4,8-bis(3,5-difluoro-4-methylsulfonylphenyl)-6-(diisocyanomethylidene)-7-methyl-3-(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile is [C-]#[N+]C([N+]#[C-])=C1Cc2c(-c3cc(F)c(S(C)(=O)=O)c(F)c3)c3c(c(-c4cc(F)c(S(C)(=O)=O)c(F)c4)c2=C1C)CC(=C(C#N)C#N)C=3C(F)(F)F.

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

The InChIKey is JEQIBZKAOPBYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H17F7N4O4S2/c1-14-18(33(44-2)45-3)10-20-26(14)27(15-6-22(35)31(23(36)7-15)50(4,46)47)21-11-19(17(12-42)13-43)30(34(39,40)41)29(21)28(20)16-8-24(37)32(25(38)9-16)51(5,48)49/h6-9H,10-11H2,1,4-5H3.

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

2-[4,8-bis(3,5-difluoro-4-methylsulfonylphenyl)-6-(diisocyanomethylidene)-7-methyl-3-(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile has a molecular weight of 742.65 g/mol, XLogP of 5.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,8-bis(3,5-difluoro-4-methylsulfonylphenyl)-6-(diisocyanomethylidene)-7-methyl-3-(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile is sourced from PubChem (CID 158471373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).