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

C32H11F9N4 — CID 158265603

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

2-[6-(diisocyanomethylidene)-7-methyl-3-(trifluoromethyl)-4,8-bis(3,4,5-trifluorophenyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile (PubChem CID 158265603) has the molecular formula C32H11F9N4 and a molecular weight of 622.45 g/mol. Its IUPAC name is 2-[6-(diisocyanomethylidene)-7-methyl-3-(trifluoromethyl)-4,8-bis(3,4,5-trifluorophenyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[6-(diisocyanomethylidene)-7-methyl-3-(trifluoromethyl)-4,8-bis(3,4,5-trifluorophenyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
• PubChem CID: 158265603
• Molecular Formula: C32H11F9N4
• Molecular Weight: 622.45 g/mol
• Exact Mass: 622.08
• IUPAC Name: 2-[6-(diisocyanomethylidene)-7-methyl-3-(trifluoromethyl)-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=C1C)CC(=C(C#N)C#N)C=3C(F)(F)F
• InChI: InChI=1S/C32H11F9N4/c1-12-16(31(44-2)45-3)8-18-24(12)25(13-4-20(33)29(37)21(34)5-13)19-9-17(15(10-42)11-43)28(32(39,40)41)27(19)26(18)14-6-22(35)30(38)23(36)7-14/h4-7H,8-9H2,1H3
• InChIKey: HPRTYRWJYUMSGT-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 56.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.45
LogP ≤ 5	7.24
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'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[6-(diisocyanomethylidene)-7-methyl-3-(trifluoromethyl)-4,8-bis(3,4,5-trifluorophenyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile (CID 158265603) is 2-[6-(diisocyanomethylidene)-7-methyl-3-(trifluoromethyl)-4,8-bis(3,4,5-trifluorophenyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile.

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

The canonical SMILES for 2-[6-(diisocyanomethylidene)-7-methyl-3-(trifluoromethyl)-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=C1C)CC(=C(C#N)C#N)C=3C(F)(F)F.

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

The InChIKey is HPRTYRWJYUMSGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H11F9N4/c1-12-16(31(44-2)45-3)8-18-24(12)25(13-4-20(33)29(37)21(34)5-13)19-9-17(15(10-42)11-43)28(32(39,40)41)27(19)26(18)14-6-22(35)30(38)23(36)7-14/h4-7H,8-9H2,1H3.

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

2-[6-(diisocyanomethylidene)-7-methyl-3-(trifluoromethyl)-4,8-bis(3,4,5-trifluorophenyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile has a molecular weight of 622.45 g/mol, XLogP of 7.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(diisocyanomethylidene)-7-methyl-3-(trifluoromethyl)-4,8-bis(3,4,5-trifluorophenyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile is sourced from PubChem (CID 158265603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).