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

C32H8F6N6 — CID 159288639

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

2-[3-cyano-6-(diisocyanomethylidene)-7-isocyano-4,8-bis(3,4,5-trifluorophenyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile (PubChem CID 159288639) has the molecular formula C32H8F6N6 and a molecular weight of 590.45 g/mol. Its IUPAC name is 2-[3-cyano-6-(diisocyanomethylidene)-7-isocyano-4,8-bis(3,4,5-trifluorophenyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[3-cyano-6-(diisocyanomethylidene)-7-isocyano-4,8-bis(3,4,5-trifluorophenyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
• PubChem CID: 159288639
• Molecular Formula: C32H8F6N6
• Molecular Weight: 590.45 g/mol
• Exact Mass: 590.07
• IUPAC Name: 2-[3-cyano-6-(diisocyanomethylidene)-7-isocyano-4,8-bis(3,4,5-trifluorophenyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
• SMILES: [C-]#[N+]C([N+]#[C-])=C1Cc2c(-c3cc(F)c(F)c(F)c3)c3c(c(-c4cc(F)c(F)c(F)c4)c2=C1[N+]#[C-])CC(=C(C#N)C#N)C=3C#N
• InChI: InChI=1S/C32H8F6N6/c1-42-31-19(32(43-2)44-3)9-18-25(13-4-21(33)29(37)22(34)5-13)27-17(8-16(20(27)12-41)15(10-39)11-40)26(28(18)31)14-6-23(35)30(38)24(36)7-14/h4-7H,8-9H2
• InChIKey: YMUZNNJXRWAEOG-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 84.45 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.45
LogP ≤ 5	6.06
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'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-6-(diisocyanomethylidene)-7-isocyano-4,8-bis(3,4,5-trifluorophenyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile?

The IUPAC name of 2-[3-cyano-6-(diisocyanomethylidene)-7-isocyano-4,8-bis(3,4,5-trifluorophenyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile (CID 159288639) is 2-[3-cyano-6-(diisocyanomethylidene)-7-isocyano-4,8-bis(3,4,5-trifluorophenyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile.

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

The canonical SMILES for 2-[3-cyano-6-(diisocyanomethylidene)-7-isocyano-4,8-bis(3,4,5-trifluorophenyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile is [C-]#[N+]C([N+]#[C-])=C1Cc2c(-c3cc(F)c(F)c(F)c3)c3c(c(-c4cc(F)c(F)c(F)c4)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(3,4,5-trifluorophenyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile?

The InChIKey is YMUZNNJXRWAEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H8F6N6/c1-42-31-19(32(43-2)44-3)9-18-25(13-4-21(33)29(37)22(34)5-13)27-17(8-16(20(27)12-41)15(10-39)11-40)26(28(18)31)14-6-23(35)30(38)24(36)7-14/h4-7H,8-9H2.

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

2-[3-cyano-6-(diisocyanomethylidene)-7-isocyano-4,8-bis(3,4,5-trifluorophenyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile has a molecular weight of 590.45 g/mol, XLogP of 6.06, 2 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(3,4,5-trifluorophenyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile is sourced from PubChem (CID 159288639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).