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

C32H7F13N4O — CID 161215612

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

2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis(2,3,4,5,6-pentafluorophenyl)-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile (PubChem CID 161215612) has the molecular formula C32H7F13N4O and a molecular weight of 710.41 g/mol. Its IUPAC name is 2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis(2,3,4,5,6-pentafluorophenyl)-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis(2,3,4,5,6-pentafluorophenyl)-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
• PubChem CID: 161215612
• Molecular Formula: C32H7F13N4O
• Molecular Weight: 710.41 g/mol
• Exact Mass: 710.04
• IUPAC Name: 2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis(2,3,4,5,6-pentafluorophenyl)-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
• SMILES: [C-]#[N+]C([N+]#[C-])=C1Cc2c(-c3c(F)c(F)c(F)c(F)c3F)c3c(c(-c4c(F)c(F)c(F)c(F)c4F)c2=C1C)CC(=C(C#N)C#N)C=3OC(F)(F)F
• InChI: InChI=1S/C32H7F13N4O/c1-8-10(31(48-2)49-3)4-12-14(8)15(18-20(33)24(37)28(41)25(38)21(18)34)13-5-11(9(6-46)7-47)30(50-32(43,44)45)17(13)16(12)19-22(35)26(39)29(42)27(40)23(19)36/h4-5H2,1H3
• InChIKey: HSJYJQKBKOFFKG-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 65.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.41
LogP ≤ 5	7.73
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_1', '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-4,8-bis(2,3,4,5,6-pentafluorophenyl)-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile?

The IUPAC name of 2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis(2,3,4,5,6-pentafluorophenyl)-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile (CID 161215612) is 2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis(2,3,4,5,6-pentafluorophenyl)-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile.

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

The canonical SMILES for 2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis(2,3,4,5,6-pentafluorophenyl)-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile is [C-]#[N+]C([N+]#[C-])=C1Cc2c(-c3c(F)c(F)c(F)c(F)c3F)c3c(c(-c4c(F)c(F)c(F)c(F)c4F)c2=C1C)CC(=C(C#N)C#N)C=3OC(F)(F)F.

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

The InChIKey is HSJYJQKBKOFFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H7F13N4O/c1-8-10(31(48-2)49-3)4-12-14(8)15(18-20(33)24(37)28(41)25(38)21(18)34)13-5-11(9(6-46)7-47)30(50-32(43,44)45)17(13)16(12)19-22(35)26(39)29(42)27(40)23(19)36/h4-5H2,1H3.

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

2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis(2,3,4,5,6-pentafluorophenyl)-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile has a molecular weight of 710.41 g/mol, XLogP of 7.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis(2,3,4,5,6-pentafluorophenyl)-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile is sourced from PubChem (CID 161215612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).