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

C32H4F16N4S2 — CID 159508389

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

2-[6-(diisocyanomethylidene)-3,7-bis(2,3,4,5,6-pentafluorophenyl)-4,8-bis(trifluoromethylsulfanyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile (PubChem CID 159508389) has the molecular formula C32H4F16N4S2 and a molecular weight of 812.51 g/mol. Its IUPAC name is 2-[6-(diisocyanomethylidene)-3,7-bis(2,3,4,5,6-pentafluorophenyl)-4,8-bis(trifluoromethylsulfanyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[6-(diisocyanomethylidene)-3,7-bis(2,3,4,5,6-pentafluorophenyl)-4,8-bis(trifluoromethylsulfanyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
• PubChem CID: 159508389
• Molecular Formula: C32H4F16N4S2
• Molecular Weight: 812.51 g/mol
• Exact Mass: 811.96
• IUPAC Name: 2-[6-(diisocyanomethylidene)-3,7-bis(2,3,4,5,6-pentafluorophenyl)-4,8-bis(trifluoromethylsulfanyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
• SMILES: [C-]#[N+]C([N+]#[C-])=C1Cc2c(SC(F)(F)F)c3c(c(SC(F)(F)F)c2=C1c1c(F)c(F)c(F)c(F)c1F)CC(=C(C#N)C#N)C=3c1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/C32H4F16N4S2/c1-51-30(52-2)11-4-10-15(13(11)17-20(35)24(39)27(42)25(40)21(17)36)28(53-31(43,44)45)9-3-8(7(5-49)6-50)12(14(9)29(10)54-32(46,47)48)16-18(33)22(37)26(41)23(38)19(16)34/h3-4H2
• InChIKey: RHCYYJDDTRMJGF-UHFFFAOYSA-N
• XLogP: 9.21
• TPSA: 56.30 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.51
LogP ≤ 5	9.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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)-3,7-bis(2,3,4,5,6-pentafluorophenyl)-4,8-bis(trifluoromethylsulfanyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile?

The IUPAC name of 2-[6-(diisocyanomethylidene)-3,7-bis(2,3,4,5,6-pentafluorophenyl)-4,8-bis(trifluoromethylsulfanyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile (CID 159508389) is 2-[6-(diisocyanomethylidene)-3,7-bis(2,3,4,5,6-pentafluorophenyl)-4,8-bis(trifluoromethylsulfanyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile.

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

The canonical SMILES for 2-[6-(diisocyanomethylidene)-3,7-bis(2,3,4,5,6-pentafluorophenyl)-4,8-bis(trifluoromethylsulfanyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile is [C-]#[N+]C([N+]#[C-])=C1Cc2c(SC(F)(F)F)c3c(c(SC(F)(F)F)c2=C1c1c(F)c(F)c(F)c(F)c1F)CC(=C(C#N)C#N)C=3c1c(F)c(F)c(F)c(F)c1F.

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

The InChIKey is RHCYYJDDTRMJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H4F16N4S2/c1-51-30(52-2)11-4-10-15(13(11)17-20(35)24(39)27(42)25(40)21(17)36)28(53-31(43,44)45)9-3-8(7(5-49)6-50)12(14(9)29(10)54-32(46,47)48)16-18(33)22(37)26(41)23(38)19(16)34/h3-4H2.

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

2-[6-(diisocyanomethylidene)-3,7-bis(2,3,4,5,6-pentafluorophenyl)-4,8-bis(trifluoromethylsulfanyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile has a molecular weight of 812.51 g/mol, XLogP of 9.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(diisocyanomethylidene)-3,7-bis(2,3,4,5,6-pentafluorophenyl)-4,8-bis(trifluoromethylsulfanyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile is sourced from PubChem (CID 159508389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).