2-[6-(diisocyanomethylidene)-4,8-bis(4,6-dimethyl-1,3,5-triazin-2-yl)-7-methyl-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-di(pyrimidin-2-yl)-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-di(pyrimidin-5-yl)-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile

C86H45F9N26O3 — CID 159183742

About 2-[6-(diisocyanomethylidene)-4,8-bis(4,6-dimethyl-1,3,5-triazin-2-yl)-7-methyl-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-di(pyrimidin-2-yl)-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-di(pyrimidin-5-yl)-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile

2-[6-(diisocyanomethylidene)-4,8-bis(4,6-dimethyl-1,3,5-triazin-2-yl)-7-methyl-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-di(pyrimidin-2-yl)-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-di(pyrimidin-5-yl)-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile (PubChem CID 159183742) has the molecular formula C86H45F9N26O3 and a molecular weight of 1661.47 g/mol. Its IUPAC name is 2-[6-(diisocyanomethylidene)-4,8-bis(4,6-dimethyl-1,3,5-triazin-2-yl)-7-methyl-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-di(pyrimidin-2-yl)-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-di(pyrimidin-5-yl)-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[6-(diisocyanomethylidene)-4,8-bis(4,6-dimethyl-1,3,5-triazin-2-yl)-7-methyl-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-di(pyrimidin-2-yl)-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-di(pyrimidin-5-yl)-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
• PubChem CID: 159183742
• Molecular Formula: C86H45F9N26O3
• Molecular Weight: 1661.47 g/mol
• Exact Mass: 1660.40
• IUPAC Name: 2-[6-(diisocyanomethylidene)-4,8-bis(4,6-dimethyl-1,3,5-triazin-2-yl)-7-methyl-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-di(pyrimidin-2-yl)-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-di(pyrimidin-5-yl)-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
• SMILES: [C-]#[N+]C([N+]#[C-])=C1Cc2c(-c3cncnc3)c3c(c(-c4cncnc4)c2=C1C)CC(=C(C#N)C#N)C=3OC(F)(F)F.[C-]#[N+]C([N+]#[C-])=C1Cc2c(-c3nc(C)nc(C)n3)c3c(c(-c4nc(C)nc(C)n4)c2=C1C)CC(=C(C#N)C#N)C=3OC(F)(F)F.[C-]#[N+]C([N+]#[C-])=C1Cc2c(-c3ncccn3)c3c(c(-c4ncccn4)c2=C1C)CC(=C(C#N)C#N)C=3OC(F)(F)F
• InChI: InChI=1S/C30H19F3N10O.2C28H13F3N8O/c1-12-18(27(36-6)37-7)8-20-22(12)24(28-40-13(2)38-14(3)41-28)21-9-19(17(10-34)11-35)26(44-30(31,32)33)23(21)25(20)29-42-15(4)39-16(5)43-29;1-14-18(27(34-2)35-3)4-20-22(14)23(16-8-36-12-37-9-16)21-5-19(15(6-32)7-33)26(40-28(29,30)31)25(21)24(20)17-10-38-13-39-11-17;1-14-16(25(34-2)35-3)10-18-20(14)22(26-36-6-4-7-37-26)19-11-17(15(12-32)13-33)24(40-28(29,30)31)21(19)23(18)27-38-8-5-9-39-27/h8-9H2,1-5H3;8-13H,4-5H2,1H3;4-9H,10-11H2,1H3
• InChIKey: KNFJTGHCASUBNY-UHFFFAOYSA-N
• XLogP: 11.79
• TPSA: 377.05 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 9
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1661.47
LogP ≤ 5	11.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

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-[6-(diisocyanomethylidene)-4,8-bis(4,6-dimethyl-1,3,5-triazin-2-yl)-7-methyl-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-di(pyrimidin-2-yl)-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-di(pyrimidin-5-yl)-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile?

The IUPAC name of 2-[6-(diisocyanomethylidene)-4,8-bis(4,6-dimethyl-1,3,5-triazin-2-yl)-7-methyl-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-di(pyrimidin-2-yl)-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-di(pyrimidin-5-yl)-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile (CID 159183742) is 2-[6-(diisocyanomethylidene)-4,8-bis(4,6-dimethyl-1,3,5-triazin-2-yl)-7-methyl-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-di(pyrimidin-2-yl)-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-di(pyrimidin-5-yl)-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile.

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

The canonical SMILES for 2-[6-(diisocyanomethylidene)-4,8-bis(4,6-dimethyl-1,3,5-triazin-2-yl)-7-methyl-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-di(pyrimidin-2-yl)-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-di(pyrimidin-5-yl)-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile is [C-]#[N+]C([N+]#[C-])=C1Cc2c(-c3cncnc3)c3c(c(-c4cncnc4)c2=C1C)CC(=C(C#N)C#N)C=3OC(F)(F)F.[C-]#[N+]C([N+]#[C-])=C1Cc2c(-c3nc(C)nc(C)n3)c3c(c(-c4nc(C)nc(C)n4)c2=C1C)CC(=C(C#N)C#N)C=3OC(F)(F)F.[C-]#[N+]C([N+]#[C-])=C1Cc2c(-c3ncccn3)c3c(c(-c4ncccn4)c2=C1C)CC(=C(C#N)C#N)C=3OC(F)(F)F.

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

The InChIKey is KNFJTGHCASUBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19F3N10O.2C28H13F3N8O/c1-12-18(27(36-6)37-7)8-20-22(12)24(28-40-13(2)38-14(3)41-28)21-9-19(17(10-34)11-35)26(44-30(31,32)33)23(21)25(20)29-42-15(4)39-16(5)43-29;1-14-18(27(34-2)35-3)4-20-22(14)23(16-8-36-12-37-9-16)21-5-19(15(6-32)7-33)26(40-28(29,30)31)25(21)24(20)17-10-38-13-39-11-17;1-14-16(25(34-2)35-3)10-18-20(14)22(26-36-6-4-7-37-26)19-11-17(15(12-32)13-33)24(40-28(29,30)31)21(19)23(18)27-38-8-5-9-39-27/h8-9H2,1-5H3;8-13H,4-5H2,1H3;4-9H,10-11H2,1H3.

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

2-[6-(diisocyanomethylidene)-4,8-bis(4,6-dimethyl-1,3,5-triazin-2-yl)-7-methyl-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-di(pyrimidin-2-yl)-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-di(pyrimidin-5-yl)-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile has a molecular weight of 1661.47 g/mol, XLogP of 11.79, 9 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(diisocyanomethylidene)-4,8-bis(4,6-dimethyl-1,3,5-triazin-2-yl)-7-methyl-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-di(pyrimidin-2-yl)-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-di(pyrimidin-5-yl)-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile is sourced from PubChem (CID 159183742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).