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

C32H13F7N4 — CID 158397601

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

2-[4,8-bis(3,5-difluorophenyl)-6-(diisocyanomethylidene)-7-methyl-3-(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile (PubChem CID 158397601) has the molecular formula C32H13F7N4 and a molecular weight of 586.47 g/mol. Its IUPAC name is 2-[4,8-bis(3,5-difluorophenyl)-6-(diisocyanomethylidene)-7-methyl-3-(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[4,8-bis(3,5-difluorophenyl)-6-(diisocyanomethylidene)-7-methyl-3-(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
• PubChem CID: 158397601
• Molecular Formula: C32H13F7N4
• Molecular Weight: 586.47 g/mol
• Exact Mass: 586.10
• IUPAC Name: 2-[4,8-bis(3,5-difluorophenyl)-6-(diisocyanomethylidene)-7-methyl-3-(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
• SMILES: [C-]#[N+]C([N+]#[C-])=C1Cc2c(-c3cc(F)cc(F)c3)c3c(c(-c4cc(F)cc(F)c4)c2=C1C)CC(=C(C#N)C#N)C=3C(F)(F)F
• InChI: InChI=1S/C32H13F7N4/c1-14-22(31(42-2)43-3)10-24-26(14)27(15-4-18(33)8-19(34)5-15)25-11-23(17(12-40)13-41)30(32(37,38)39)29(25)28(24)16-6-20(35)9-21(36)7-16/h4-9H,10-11H2,1H3
• InChIKey: JZDOKSDBKOZQSY-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 56.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.47
LogP ≤ 5	6.97
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-[4,8-bis(3,5-difluorophenyl)-6-(diisocyanomethylidene)-7-methyl-3-(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile?

The IUPAC name of 2-[4,8-bis(3,5-difluorophenyl)-6-(diisocyanomethylidene)-7-methyl-3-(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile (CID 158397601) is 2-[4,8-bis(3,5-difluorophenyl)-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-difluorophenyl)-6-(diisocyanomethylidene)-7-methyl-3-(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile?

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

The InChIKey is JZDOKSDBKOZQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H13F7N4/c1-14-22(31(42-2)43-3)10-24-26(14)27(15-4-18(33)8-19(34)5-15)25-11-23(17(12-40)13-41)30(32(37,38)39)29(25)28(24)16-6-20(35)9-21(36)7-16/h4-9H,10-11H2,1H3.

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

2-[4,8-bis(3,5-difluorophenyl)-6-(diisocyanomethylidene)-7-methyl-3-(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile has a molecular weight of 586.47 g/mol, XLogP of 6.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,8-bis(3,5-difluorophenyl)-6-(diisocyanomethylidene)-7-methyl-3-(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile is sourced from PubChem (CID 158397601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).