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

C32H12F10N6S2 — CID 157462230

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

2-[3-cyano-6-(diisocyanomethylidene)-7-isocyano-4,8-bis[4-(pentafluoro-λ6-sulfanyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile (PubChem CID 157462230) has the molecular formula C32H12F10N6S2 and a molecular weight of 734.60 g/mol. Its IUPAC name is 2-[3-cyano-6-(diisocyanomethylidene)-7-isocyano-4,8-bis[4-(pentafluoro-λ6-sulfanyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[3-cyano-6-(diisocyanomethylidene)-7-isocyano-4,8-bis[4-(pentafluoro-λ6-sulfanyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
• PubChem CID: 157462230
• Molecular Formula: C32H12F10N6S2
• Molecular Weight: 734.60 g/mol
• Exact Mass: 734.04
• IUPAC Name: 2-[3-cyano-6-(diisocyanomethylidene)-7-isocyano-4,8-bis[4-(pentafluoro-λ6-sulfanyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
• SMILES: [C-]#[N+]C([N+]#[C-])=C1Cc2c(-c3ccc(S(F)(F)(F)(F)F)cc3)c3c(c(-c4ccc(S(F)(F)(F)(F)F)cc4)c2=C1[N+]#[C-])CC(=C(C#N)C#N)C=3C#N
• InChI: InChI=1S/C32H12F10N6S2/c1-46-31-25(32(47-2)48-3)13-24-27(17-4-8-20(9-5-17)49(33,34,35,36)37)29-23(12-22(26(29)16-45)19(14-43)15-44)28(30(24)31)18-6-10-21(11-7-18)50(38,39,40,41)42/h4-11H,12-13H2
• InChIKey: QRRPJWYADIGZRU-UHFFFAOYSA-N
• XLogP: 10.54
• TPSA: 84.45 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.60
LogP ≤ 5	10.54
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-[3-cyano-6-(diisocyanomethylidene)-7-isocyano-4,8-bis[4-(pentafluoro-λ6-sulfanyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile?

The IUPAC name of 2-[3-cyano-6-(diisocyanomethylidene)-7-isocyano-4,8-bis[4-(pentafluoro-λ6-sulfanyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile (CID 157462230) is 2-[3-cyano-6-(diisocyanomethylidene)-7-isocyano-4,8-bis[4-(pentafluoro-λ6-sulfanyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile.

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

The canonical SMILES for 2-[3-cyano-6-(diisocyanomethylidene)-7-isocyano-4,8-bis[4-(pentafluoro-λ6-sulfanyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile is [C-]#[N+]C([N+]#[C-])=C1Cc2c(-c3ccc(S(F)(F)(F)(F)F)cc3)c3c(c(-c4ccc(S(F)(F)(F)(F)F)cc4)c2=C1[N+]#[C-])CC(=C(C#N)C#N)C=3C#N.

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

The InChIKey is QRRPJWYADIGZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12F10N6S2/c1-46-31-25(32(47-2)48-3)13-24-27(17-4-8-20(9-5-17)49(33,34,35,36)37)29-23(12-22(26(29)16-45)19(14-43)15-44)28(30(24)31)18-6-10-21(11-7-18)50(38,39,40,41)42/h4-11H,12-13H2.

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

2-[3-cyano-6-(diisocyanomethylidene)-7-isocyano-4,8-bis[4-(pentafluoro-λ6-sulfanyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile has a molecular weight of 734.60 g/mol, XLogP of 10.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-cyano-6-(diisocyanomethylidene)-7-isocyano-4,8-bis[4-(pentafluoro-λ6-sulfanyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile is sourced from PubChem (CID 157462230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).