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

C102H36F12N20O2 — CID 160623331

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

3-(3-cyanophenyl)-2-(dicyanomethylidene)-6-(diisocyanomethylidene)-7-(3-isocyanophenyl)-1,5-dihydro-s-indacene-4,8-dicarbonitrile;2-[3-(3-cyanophenyl)-6-(diisocyanomethylidene)-7-(3-isocyanophenyl)-4,8-bis(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[3-(3-cyanophenyl)-6-(diisocyanomethylidene)-7-(3-isocyanophenyl)-4,8-bis(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile (PubChem CID 160623331) has the molecular formula C102H36F12N20O2 and a molecular weight of 1801.52 g/mol. Its IUPAC name is 3-(3-cyanophenyl)-2-(dicyanomethylidene)-6-(diisocyanomethylidene)-7-(3-isocyanophenyl)-1,5-dihydro-s-indacene-4,8-dicarbonitrile;2-[3-(3-cyanophenyl)-6-(diisocyanomethylidene)-7-(3-isocyanophenyl)-4,8-bis(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[3-(3-cyanophenyl)-6-(diisocyanomethylidene)-7-(3-isocyanophenyl)-4,8-bis(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 3-(3-cyanophenyl)-2-(dicyanomethylidene)-6-(diisocyanomethylidene)-7-(3-isocyanophenyl)-1,5-dihydro-s-indacene-4,8-dicarbonitrile;2-[3-(3-cyanophenyl)-6-(diisocyanomethylidene)-7-(3-isocyanophenyl)-4,8-bis(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[3-(3-cyanophenyl)-6-(diisocyanomethylidene)-7-(3-isocyanophenyl)-4,8-bis(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
• PubChem CID: 160623331
• Molecular Formula: C102H36F12N20O2
• Molecular Weight: 1801.52 g/mol
• Exact Mass: 1800.31
• IUPAC Name: 3-(3-cyanophenyl)-2-(dicyanomethylidene)-6-(diisocyanomethylidene)-7-(3-isocyanophenyl)-1,5-dihydro-s-indacene-4,8-dicarbonitrile;2-[3-(3-cyanophenyl)-6-(diisocyanomethylidene)-7-(3-isocyanophenyl)-4,8-bis(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[3-(3-cyanophenyl)-6-(diisocyanomethylidene)-7-(3-isocyanophenyl)-4,8-bis(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
• SMILES: [C-]#[N+]C([N+]#[C-])=C1Cc2c(C#N)c3c(c(C#N)c2=C1c1cccc([N+]#[C-])c1)CC(=C(C#N)C#N)C=3c1cccc(C#N)c1.[C-]#[N+]C([N+]#[C-])=C1Cc2c(C(F)(F)F)c3c(c(C(F)(F)F)c2=C1c1cccc([N+]#[C-])c1)CC(=C(C#N)C#N)C=3c1cccc(C#N)c1.[C-]#[N+]C([N+]#[C-])=C1Cc2c(OC(F)(F)F)c3c(c(OC(F)(F)F)c2=C1c1cccc([N+]#[C-])c1)CC(=C(C#N)C#N)C=3c1cccc(C#N)c1
• InChI: InChI=1S/C34H12F6N6O2.C34H12F6N6.C34H12N8/c1-44-21-9-5-8-19(11-21)27-25(32(45-2)46-3)13-24-29(27)30(47-33(35,36)37)23-12-22(20(15-42)16-43)26(18-7-4-6-17(10-18)14-41)28(23)31(24)48-34(38,39)40;1-44-21-9-5-8-19(11-21)27-25(32(45-2)46-3)13-24-29(27)30(33(35,36)37)23-12-22(20(15-42)16-43)26(28(23)31(24)34(38,39)40)18-7-4-6-17(10-18)14-41;1-40-23-9-5-8-21(11-23)31-27(34(41-2)42-3)13-26-29(18-39)32-25(28(17-38)33(26)31)12-24(22(15-36)16-37)30(32)20-7-4-6-19(10-20)14-35/h4-11H,12-13H2;4-11H,12-13H2;4-11H,12-13H2
• InChIKey: RGZCXTSZMNLUDH-UHFFFAOYSA-N
• XLogP: 18.62
• TPSA: 319.39 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1801.52
LogP ≤ 5	18.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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

The IUPAC name of 3-(3-cyanophenyl)-2-(dicyanomethylidene)-6-(diisocyanomethylidene)-7-(3-isocyanophenyl)-1,5-dihydro-s-indacene-4,8-dicarbonitrile;2-[3-(3-cyanophenyl)-6-(diisocyanomethylidene)-7-(3-isocyanophenyl)-4,8-bis(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[3-(3-cyanophenyl)-6-(diisocyanomethylidene)-7-(3-isocyanophenyl)-4,8-bis(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile (CID 160623331) is 3-(3-cyanophenyl)-2-(dicyanomethylidene)-6-(diisocyanomethylidene)-7-(3-isocyanophenyl)-1,5-dihydro-s-indacene-4,8-dicarbonitrile;2-[3-(3-cyanophenyl)-6-(diisocyanomethylidene)-7-(3-isocyanophenyl)-4,8-bis(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[3-(3-cyanophenyl)-6-(diisocyanomethylidene)-7-(3-isocyanophenyl)-4,8-bis(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile.

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

The canonical SMILES for 3-(3-cyanophenyl)-2-(dicyanomethylidene)-6-(diisocyanomethylidene)-7-(3-isocyanophenyl)-1,5-dihydro-s-indacene-4,8-dicarbonitrile;2-[3-(3-cyanophenyl)-6-(diisocyanomethylidene)-7-(3-isocyanophenyl)-4,8-bis(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[3-(3-cyanophenyl)-6-(diisocyanomethylidene)-7-(3-isocyanophenyl)-4,8-bis(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile is [C-]#[N+]C([N+]#[C-])=C1Cc2c(C#N)c3c(c(C#N)c2=C1c1cccc([N+]#[C-])c1)CC(=C(C#N)C#N)C=3c1cccc(C#N)c1.[C-]#[N+]C([N+]#[C-])=C1Cc2c(C(F)(F)F)c3c(c(C(F)(F)F)c2=C1c1cccc([N+]#[C-])c1)CC(=C(C#N)C#N)C=3c1cccc(C#N)c1.[C-]#[N+]C([N+]#[C-])=C1Cc2c(OC(F)(F)F)c3c(c(OC(F)(F)F)c2=C1c1cccc([N+]#[C-])c1)CC(=C(C#N)C#N)C=3c1cccc(C#N)c1.

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

The InChIKey is RGZCXTSZMNLUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H12F6N6O2.C34H12F6N6.C34H12N8/c1-44-21-9-5-8-19(11-21)27-25(32(45-2)46-3)13-24-29(27)30(47-33(35,36)37)23-12-22(20(15-42)16-43)26(18-7-4-6-17(10-18)14-41)28(23)31(24)48-34(38,39)40;1-44-21-9-5-8-19(11-21)27-25(32(45-2)46-3)13-24-29(27)30(33(35,36)37)23-12-22(20(15-42)16-43)26(28(23)31(24)34(38,39)40)18-7-4-6-17(10-18)14-41;1-40-23-9-5-8-21(11-23)31-27(34(41-2)42-3)13-26-29(18-39)32-25(28(17-38)33(26)31)12-24(22(15-36)16-37)30(32)20-7-4-6-19(10-20)14-35/h4-11H,12-13H2;4-11H,12-13H2;4-11H,12-13H2.

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

3-(3-cyanophenyl)-2-(dicyanomethylidene)-6-(diisocyanomethylidene)-7-(3-isocyanophenyl)-1,5-dihydro-s-indacene-4,8-dicarbonitrile;2-[3-(3-cyanophenyl)-6-(diisocyanomethylidene)-7-(3-isocyanophenyl)-4,8-bis(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[3-(3-cyanophenyl)-6-(diisocyanomethylidene)-7-(3-isocyanophenyl)-4,8-bis(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile has a molecular weight of 1801.52 g/mol, XLogP of 18.62, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-cyanophenyl)-2-(dicyanomethylidene)-6-(diisocyanomethylidene)-7-(3-isocyanophenyl)-1,5-dihydro-s-indacene-4,8-dicarbonitrile;2-[3-(3-cyanophenyl)-6-(diisocyanomethylidene)-7-(3-isocyanophenyl)-4,8-bis(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[3-(3-cyanophenyl)-6-(diisocyanomethylidene)-7-(3-isocyanophenyl)-4,8-bis(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile is sourced from PubChem (CID 160623331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).