2-[3-(4-cyanophenyl)-6-(diisocyanomethylidene)-7-(4-isocyanophenyl)-4,8-bis[4-(trifluoromethyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-(4-methylphenyl)-4,8-bis[4-(trifluoromethyl)phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-(4-methylphenyl)-3,4,8-tris[4-(trifluoromethyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile

C138H66F24N14S — CID 162074075

About 2-[3-(4-cyanophenyl)-6-(diisocyanomethylidene)-7-(4-isocyanophenyl)-4,8-bis[4-(trifluoromethyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-(4-methylphenyl)-4,8-bis[4-(trifluoromethyl)phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-(4-methylphenyl)-3,4,8-tris[4-(trifluoromethyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile

2-[3-(4-cyanophenyl)-6-(diisocyanomethylidene)-7-(4-isocyanophenyl)-4,8-bis[4-(trifluoromethyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-(4-methylphenyl)-4,8-bis[4-(trifluoromethyl)phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-(4-methylphenyl)-3,4,8-tris[4-(trifluoromethyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile (PubChem CID 162074075) has the molecular formula C138H66F24N14S and a molecular weight of 2408.16 g/mol. Its IUPAC name is 2-[3-(4-cyanophenyl)-6-(diisocyanomethylidene)-7-(4-isocyanophenyl)-4,8-bis[4-(trifluoromethyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-(4-methylphenyl)-4,8-bis[4-(trifluoromethyl)phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-(4-methylphenyl)-3,4,8-tris[4-(trifluoromethyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[3-(4-cyanophenyl)-6-(diisocyanomethylidene)-7-(4-isocyanophenyl)-4,8-bis[4-(trifluoromethyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-(4-methylphenyl)-4,8-bis[4-(trifluoromethyl)phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-(4-methylphenyl)-3,4,8-tris[4-(trifluoromethyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
• PubChem CID: 162074075
• Molecular Formula: C138H66F24N14S
• Molecular Weight: 2408.16 g/mol
• Exact Mass: 2406.49
• IUPAC Name: 2-[3-(4-cyanophenyl)-6-(diisocyanomethylidene)-7-(4-isocyanophenyl)-4,8-bis[4-(trifluoromethyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-(4-methylphenyl)-4,8-bis[4-(trifluoromethyl)phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-(4-methylphenyl)-3,4,8-tris[4-(trifluoromethyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
• SMILES: [C-]#[N+]C([N+]#[C-])=C1Cc2c(-c3ccc(C(F)(F)F)cc3)c3c(c(-c4ccc(C(F)(F)F)cc4)c2=C1c1ccc(C)cc1)CC(=C(C#N)C#N)C=3c1ccc(C(F)(F)F)cc1.[C-]#[N+]C([N+]#[C-])=C1Cc2c(-c3ccc(C(F)(F)F)cc3)c3c(c(-c4ccc(C(F)(F)F)cc4)c2=C1c1ccc(C)cc1)CC(=C(C#N)C#N)C=3c1ccc(SC(F)(F)F)cc1.[C-]#[N+]C([N+]#[C-])=C1Cc2c(-c3ccc(C(F)(F)F)cc3)c3c(c(-c4ccc(C(F)(F)F)cc4)c2=C1c1ccc([N+]#[C-])cc1)CC(=C(C#N)C#N)C=3c1ccc(C#N)cc1
• InChI: InChI=1S/C46H23F9N4S.C46H23F9N4.C46H20F6N6/c1-24-4-6-25(7-5-24)40-36(43(58-2)59-3)21-35-39(27-10-16-31(17-11-27)45(50,51)52)41-34(38(42(35)40)26-8-14-30(15-9-26)44(47,48)49)20-33(29(22-56)23-57)37(41)28-12-18-32(19-13-28)60-46(53,54)55;1-24-4-6-25(7-5-24)40-36(43(58-2)59-3)21-35-39(28-12-18-32(19-13-28)46(53,54)55)41-34(38(42(35)40)27-10-16-31(17-11-27)45(50,51)52)20-33(29(22-56)23-57)37(41)26-8-14-30(15-9-26)44(47,48)49;1-56-33-18-12-29(13-19-33)41-37(44(57-2)58-3)21-36-40(28-10-16-32(17-11-28)46(50,51)52)42-35(39(43(36)41)27-8-14-31(15-9-27)45(47,48)49)20-34(30(23-54)24-55)38(42)26-6-4-25(22-53)5-7-26/h4-19H,20-21H2,1H3;4-19H,20-21H2,1H3;4-19H,20-21H2
• InChIKey: ZBLZHYHTLKFNRC-UHFFFAOYSA-N
• XLogP: 33.56
• TPSA: 197.05 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2408.16
LogP ≤ 5	33.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[3-(4-cyanophenyl)-6-(diisocyanomethylidene)-7-(4-isocyanophenyl)-4,8-bis[4-(trifluoromethyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-(4-methylphenyl)-4,8-bis[4-(trifluoromethyl)phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-(4-methylphenyl)-3,4,8-tris[4-(trifluoromethyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile?

The IUPAC name of 2-[3-(4-cyanophenyl)-6-(diisocyanomethylidene)-7-(4-isocyanophenyl)-4,8-bis[4-(trifluoromethyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-(4-methylphenyl)-4,8-bis[4-(trifluoromethyl)phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-(4-methylphenyl)-3,4,8-tris[4-(trifluoromethyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile (CID 162074075) is 2-[3-(4-cyanophenyl)-6-(diisocyanomethylidene)-7-(4-isocyanophenyl)-4,8-bis[4-(trifluoromethyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-(4-methylphenyl)-4,8-bis[4-(trifluoromethyl)phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-(4-methylphenyl)-3,4,8-tris[4-(trifluoromethyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile.

What is the SMILES notation for 2-[3-(4-cyanophenyl)-6-(diisocyanomethylidene)-7-(4-isocyanophenyl)-4,8-bis[4-(trifluoromethyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-(4-methylphenyl)-4,8-bis[4-(trifluoromethyl)phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-(4-methylphenyl)-3,4,8-tris[4-(trifluoromethyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile?

The canonical SMILES for 2-[3-(4-cyanophenyl)-6-(diisocyanomethylidene)-7-(4-isocyanophenyl)-4,8-bis[4-(trifluoromethyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-(4-methylphenyl)-4,8-bis[4-(trifluoromethyl)phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-(4-methylphenyl)-3,4,8-tris[4-(trifluoromethyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile is [C-]#[N+]C([N+]#[C-])=C1Cc2c(-c3ccc(C(F)(F)F)cc3)c3c(c(-c4ccc(C(F)(F)F)cc4)c2=C1c1ccc(C)cc1)CC(=C(C#N)C#N)C=3c1ccc(C(F)(F)F)cc1.[C-]#[N+]C([N+]#[C-])=C1Cc2c(-c3ccc(C(F)(F)F)cc3)c3c(c(-c4ccc(C(F)(F)F)cc4)c2=C1c1ccc(C)cc1)CC(=C(C#N)C#N)C=3c1ccc(SC(F)(F)F)cc1.[C-]#[N+]C([N+]#[C-])=C1Cc2c(-c3ccc(C(F)(F)F)cc3)c3c(c(-c4ccc(C(F)(F)F)cc4)c2=C1c1ccc([N+]#[C-])cc1)CC(=C(C#N)C#N)C=3c1ccc(C#N)cc1.

What is the InChIKey of 2-[3-(4-cyanophenyl)-6-(diisocyanomethylidene)-7-(4-isocyanophenyl)-4,8-bis[4-(trifluoromethyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-(4-methylphenyl)-4,8-bis[4-(trifluoromethyl)phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-(4-methylphenyl)-3,4,8-tris[4-(trifluoromethyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile?

The InChIKey is ZBLZHYHTLKFNRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H23F9N4S.C46H23F9N4.C46H20F6N6/c1-24-4-6-25(7-5-24)40-36(43(58-2)59-3)21-35-39(27-10-16-31(17-11-27)45(50,51)52)41-34(38(42(35)40)26-8-14-30(15-9-26)44(47,48)49)20-33(29(22-56)23-57)37(41)28-12-18-32(19-13-28)60-46(53,54)55;1-24-4-6-25(7-5-24)40-36(43(58-2)59-3)21-35-39(28-12-18-32(19-13-28)46(53,54)55)41-34(38(42(35)40)27-10-16-31(17-11-27)45(50,51)52)20-33(29(22-56)23-57)37(41)26-8-14-30(15-9-26)44(47,48)49;1-56-33-18-12-29(13-19-33)41-37(44(57-2)58-3)21-36-40(28-10-16-32(17-11-28)46(50,51)52)42-35(39(43(36)41)27-8-14-31(15-9-27)45(47,48)49)20-34(30(23-54)24-55)38(42)26-6-4-25(22-53)5-7-26/h4-19H,20-21H2,1H3;4-19H,20-21H2,1H3;4-19H,20-21H2.

What are the key properties of 2-[3-(4-cyanophenyl)-6-(diisocyanomethylidene)-7-(4-isocyanophenyl)-4,8-bis[4-(trifluoromethyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-(4-methylphenyl)-4,8-bis[4-(trifluoromethyl)phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-(4-methylphenyl)-3,4,8-tris[4-(trifluoromethyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile?

2-[3-(4-cyanophenyl)-6-(diisocyanomethylidene)-7-(4-isocyanophenyl)-4,8-bis[4-(trifluoromethyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-(4-methylphenyl)-4,8-bis[4-(trifluoromethyl)phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-(4-methylphenyl)-3,4,8-tris[4-(trifluoromethyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile has a molecular weight of 2408.16 g/mol, XLogP of 33.56, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-cyanophenyl)-6-(diisocyanomethylidene)-7-(4-isocyanophenyl)-4,8-bis[4-(trifluoromethyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-(4-methylphenyl)-4,8-bis[4-(trifluoromethyl)phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-(4-methylphenyl)-3,4,8-tris[4-(trifluoromethyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile is sourced from PubChem (CID 162074075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).