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

C138H66F6N20O — CID 159991899

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

2-[4,8-bis(4-cyanophenyl)-6-(diisocyanomethylidene)-7-(4-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[4,8-bis(4-cyanophenyl)-6-(diisocyanomethylidene)-7-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[3,4,8-tris(4-cyanophenyl)-6-(diisocyanomethylidene)-7-(4-isocyanophenyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile (PubChem CID 159991899) has the molecular formula C138H66F6N20O and a molecular weight of 2134.17 g/mol. Its IUPAC name is 2-[4,8-bis(4-cyanophenyl)-6-(diisocyanomethylidene)-7-(4-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[4,8-bis(4-cyanophenyl)-6-(diisocyanomethylidene)-7-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[3,4,8-tris(4-cyanophenyl)-6-(diisocyanomethylidene)-7-(4-isocyanophenyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[4,8-bis(4-cyanophenyl)-6-(diisocyanomethylidene)-7-(4-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[4,8-bis(4-cyanophenyl)-6-(diisocyanomethylidene)-7-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[3,4,8-tris(4-cyanophenyl)-6-(diisocyanomethylidene)-7-(4-isocyanophenyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
• PubChem CID: 159991899
• Molecular Formula: C138H66F6N20O
• Molecular Weight: 2134.17 g/mol
• Exact Mass: 2132.56
• IUPAC Name: 2-[4,8-bis(4-cyanophenyl)-6-(diisocyanomethylidene)-7-(4-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[4,8-bis(4-cyanophenyl)-6-(diisocyanomethylidene)-7-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[3,4,8-tris(4-cyanophenyl)-6-(diisocyanomethylidene)-7-(4-isocyanophenyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
• SMILES: [C-]#[N+]C([N+]#[C-])=C1Cc2c(-c3ccc(C#N)cc3)c3c(c(-c4ccc(C#N)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#N)cc3)c3c(c(-c4ccc(C#N)cc4)c2=C1c1ccc(C)cc1)CC(=C(C#N)C#N)C=3c1ccc(OC(F)(F)F)cc1.[C-]#[N+]C([N+]#[C-])=C1Cc2c(-c3ccc(C#N)cc3)c3c(c(-c4ccc(C#N)cc4)c2=C1c1ccc([N+]#[C-])cc1)CC(=C(C#N)C#N)C=3c1ccc(C#N)cc1
• InChI: InChI=1S/C46H23F3N6O.C46H23F3N6.C46H20N8/c1-26-4-10-29(11-5-26)42-38(45(54-2)55-3)21-37-41(31-14-8-28(23-51)9-15-31)43-36(40(44(37)42)30-12-6-27(22-50)7-13-30)20-35(33(24-52)25-53)39(43)32-16-18-34(19-17-32)56-46(47,48)49;1-26-4-10-29(11-5-26)42-38(45(54-2)55-3)21-37-41(31-14-8-28(23-51)9-15-31)43-36(40(44(37)42)30-12-6-27(22-50)7-13-30)20-35(33(24-52)25-53)39(43)32-16-18-34(19-17-32)46(47,48)49;1-52-35-18-16-33(17-19-35)43-39(46(53-2)54-3)21-38-42(32-14-8-29(24-49)9-15-32)44-37(41(45(38)43)31-12-6-28(23-48)7-13-31)20-36(34(25-50)26-51)40(44)30-10-4-27(22-47)5-11-30/h4-19H,20-21H2,1H3;4-19H,20-21H2,1H3;4-19H,20-21H2
• InChIKey: OHBAGFJSMWXPRX-UHFFFAOYSA-N
• XLogP: 25.96
• TPSA: 349.02 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2134.17
LogP ≤ 5	25.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

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

The IUPAC name of 2-[4,8-bis(4-cyanophenyl)-6-(diisocyanomethylidene)-7-(4-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[4,8-bis(4-cyanophenyl)-6-(diisocyanomethylidene)-7-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[3,4,8-tris(4-cyanophenyl)-6-(diisocyanomethylidene)-7-(4-isocyanophenyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile (CID 159991899) is 2-[4,8-bis(4-cyanophenyl)-6-(diisocyanomethylidene)-7-(4-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[4,8-bis(4-cyanophenyl)-6-(diisocyanomethylidene)-7-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[3,4,8-tris(4-cyanophenyl)-6-(diisocyanomethylidene)-7-(4-isocyanophenyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile.

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

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

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

The InChIKey is OHBAGFJSMWXPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H23F3N6O.C46H23F3N6.C46H20N8/c1-26-4-10-29(11-5-26)42-38(45(54-2)55-3)21-37-41(31-14-8-28(23-51)9-15-31)43-36(40(44(37)42)30-12-6-27(22-50)7-13-30)20-35(33(24-52)25-53)39(43)32-16-18-34(19-17-32)56-46(47,48)49;1-26-4-10-29(11-5-26)42-38(45(54-2)55-3)21-37-41(31-14-8-28(23-51)9-15-31)43-36(40(44(37)42)30-12-6-27(22-50)7-13-30)20-35(33(24-52)25-53)39(43)32-16-18-34(19-17-32)46(47,48)49;1-52-35-18-16-33(17-19-35)43-39(46(53-2)54-3)21-38-42(32-14-8-29(24-49)9-15-32)44-37(41(45(38)43)31-12-6-28(23-48)7-13-31)20-36(34(25-50)26-51)40(44)30-10-4-27(22-47)5-11-30/h4-19H,20-21H2,1H3;4-19H,20-21H2,1H3;4-19H,20-21H2.

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

2-[4,8-bis(4-cyanophenyl)-6-(diisocyanomethylidene)-7-(4-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[4,8-bis(4-cyanophenyl)-6-(diisocyanomethylidene)-7-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[3,4,8-tris(4-cyanophenyl)-6-(diisocyanomethylidene)-7-(4-isocyanophenyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile has a molecular weight of 2134.17 g/mol, XLogP of 25.96, 13 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,8-bis(4-cyanophenyl)-6-(diisocyanomethylidene)-7-(4-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[4,8-bis(4-cyanophenyl)-6-(diisocyanomethylidene)-7-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[3,4,8-tris(4-cyanophenyl)-6-(diisocyanomethylidene)-7-(4-isocyanophenyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile is sourced from PubChem (CID 159991899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).