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

C116H60F12N32S4 — CID 159451790

IUPAC2-[6-(diisocyanomethylidene)-4,8-bis(4,6-dimethyl-1,3,5-triazin-2-yl)-7-methyl-3-(trifluoromethylsulfanyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-dipyridin-2-yl-3-(trifluoromethylsulfanyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-di(pyrimidin-2-yl)-3-(trifluoromethylsulfanyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-di(pyrimidin-5-yl)-3-(trifluoromethylsulfanyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
SMILES[C-]#[N+]C([N+]#[C-])=C1Cc2c(-c3ccccn3)c3c(c(-c4ccccn4)c2=C1C)CC(=C(C#N)C#N)C=3SC(F)(F)F.[C-]#[N+]C([N+]#[C-])=C1Cc2c(-c3cncnc3)c3c(c(-c4cncnc4)c2=C1C)CC(=C(C#N)C#N)C=3SC(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=3SC(F)(F)F.[C-]#[N+]C([N+]#[C-])=C1Cc2c(-c3ncccn3)c3c(c(-c4ncccn4)c2=C1C)CC(=C(C#N)C#N)C=3SC(F)(F)F
InChIInChI=1S/C30H19F3N10S.C30H15F3N6S.2C28H13F3N8S/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;1-16-18(29(36-2)37-3)12-20-24(16)25(22-8-4-6-10-38-22)21-13-19(17(14-34)15-35)28(40-30(31,32)33)27(21)26(20)23-9-5-7-11-39-23;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;4-11H,12-13H2,1H3;8-13H,4-5H2,1H3;4-9H,10-11H2,1H3
InChIKeyLTLWBPIEMPLNND-UHFFFAOYSA-N
MW2258.22 g/mol
LogP19.79
Rot. Bonds12

About 2-[6-(diisocyanomethylidene)-4,8-bis(4,6-dimethyl-1,3,5-triazin-2-yl)-7-methyl-3-(trifluoromethylsulfanyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-dipyridin-2-yl-3-(trifluoromethylsulfanyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-di(pyrimidin-2-yl)-3-(trifluoromethylsulfanyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-di(pyrimidin-5-yl)-3-(trifluoromethylsulfanyl)-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-(trifluoromethylsulfanyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-dipyridin-2-yl-3-(trifluoromethylsulfanyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-di(pyrimidin-2-yl)-3-(trifluoromethylsulfanyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-di(pyrimidin-5-yl)-3-(trifluoromethylsulfanyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile (PubChem CID 159451790) has the molecular formula C116H60F12N32S4 and a molecular weight of 2258.22 g/mol. Its IUPAC name is 2-[6-(diisocyanomethylidene)-4,8-bis(4,6-dimethyl-1,3,5-triazin-2-yl)-7-methyl-3-(trifluoromethylsulfanyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-dipyridin-2-yl-3-(trifluoromethylsulfanyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-di(pyrimidin-2-yl)-3-(trifluoromethylsulfanyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-di(pyrimidin-5-yl)-3-(trifluoromethylsulfanyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[6-(diisocyanomethylidene)-4,8-bis(4,6-dimethyl-1,3,5-triazin-2-yl)-7-methyl-3-(trifluoromethylsulfanyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-dipyridin-2-yl-3-(trifluoromethylsulfanyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-di(pyrimidin-2-yl)-3-(trifluoromethylsulfanyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-di(pyrimidin-5-yl)-3-(trifluoromethylsulfanyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
PubChem CID159451790
Molecular FormulaC116H60F12N32S4
Molecular Weight2258.22 g/mol
Exact Mass2256.44
IUPAC Name2-[6-(diisocyanomethylidene)-4,8-bis(4,6-dimethyl-1,3,5-triazin-2-yl)-7-methyl-3-(trifluoromethylsulfanyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-dipyridin-2-yl-3-(trifluoromethylsulfanyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-di(pyrimidin-2-yl)-3-(trifluoromethylsulfanyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-di(pyrimidin-5-yl)-3-(trifluoromethylsulfanyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
SMILES[C-]#[N+]C([N+]#[C-])=C1Cc2c(-c3ccccn3)c3c(c(-c4ccccn4)c2=C1C)CC(=C(C#N)C#N)C=3SC(F)(F)F.[C-]#[N+]C([N+]#[C-])=C1Cc2c(-c3cncnc3)c3c(c(-c4cncnc4)c2=C1C)CC(=C(C#N)C#N)C=3SC(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=3SC(F)(F)F.[C-]#[N+]C([N+]#[C-])=C1Cc2c(-c3ncccn3)c3c(c(-c4ncccn4)c2=C1C)CC(=C(C#N)C#N)C=3SC(F)(F)F
InChIInChI=1S/C30H19F3N10S.C30H15F3N6S.2C28H13F3N8S/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;1-16-18(29(36-2)37-3)12-20-24(16)25(22-8-4-6-10-38-22)21-13-19(17(14-34)15-35)28(40-30(31,32)33)27(21)26(20)23-9-5-7-11-39-23;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;4-11H,12-13H2,1H3;8-13H,4-5H2,1H3;4-9H,10-11H2,1H3
InChIKeyLTLWBPIEMPLNND-UHFFFAOYSA-N
XLogP19.79
TPSA431.44 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds12
Heavy Atoms164
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002258.22
LogP ≤ 519.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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

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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-(trifluoromethylsulfanyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-dipyridin-2-yl-3-(trifluoromethylsulfanyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-di(pyrimidin-2-yl)-3-(trifluoromethylsulfanyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-di(pyrimidin-5-yl)-3-(trifluoromethylsulfanyl)-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-(trifluoromethylsulfanyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-dipyridin-2-yl-3-(trifluoromethylsulfanyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-di(pyrimidin-2-yl)-3-(trifluoromethylsulfanyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-di(pyrimidin-5-yl)-3-(trifluoromethylsulfanyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile (CID 159451790) is 2-[6-(diisocyanomethylidene)-4,8-bis(4,6-dimethyl-1,3,5-triazin-2-yl)-7-methyl-3-(trifluoromethylsulfanyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-dipyridin-2-yl-3-(trifluoromethylsulfanyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-di(pyrimidin-2-yl)-3-(trifluoromethylsulfanyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-di(pyrimidin-5-yl)-3-(trifluoromethylsulfanyl)-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-(trifluoromethylsulfanyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-dipyridin-2-yl-3-(trifluoromethylsulfanyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-di(pyrimidin-2-yl)-3-(trifluoromethylsulfanyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-di(pyrimidin-5-yl)-3-(trifluoromethylsulfanyl)-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-(trifluoromethylsulfanyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-dipyridin-2-yl-3-(trifluoromethylsulfanyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-di(pyrimidin-2-yl)-3-(trifluoromethylsulfanyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-di(pyrimidin-5-yl)-3-(trifluoromethylsulfanyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile is [C-]#[N+]C([N+]#[C-])=C1Cc2c(-c3ccccn3)c3c(c(-c4ccccn4)c2=C1C)CC(=C(C#N)C#N)C=3SC(F)(F)F.[C-]#[N+]C([N+]#[C-])=C1Cc2c(-c3cncnc3)c3c(c(-c4cncnc4)c2=C1C)CC(=C(C#N)C#N)C=3SC(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=3SC(F)(F)F.[C-]#[N+]C([N+]#[C-])=C1Cc2c(-c3ncccn3)c3c(c(-c4ncccn4)c2=C1C)CC(=C(C#N)C#N)C=3SC(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-(trifluoromethylsulfanyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-dipyridin-2-yl-3-(trifluoromethylsulfanyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-di(pyrimidin-2-yl)-3-(trifluoromethylsulfanyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-di(pyrimidin-5-yl)-3-(trifluoromethylsulfanyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile?
The InChIKey is LTLWBPIEMPLNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19F3N10S.C30H15F3N6S.2C28H13F3N8S/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;1-16-18(29(36-2)37-3)12-20-24(16)25(22-8-4-6-10-38-22)21-13-19(17(14-34)15-35)28(40-30(31,32)33)27(21)26(20)23-9-5-7-11-39-23;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;4-11H,12-13H2,1H3;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-(trifluoromethylsulfanyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-dipyridin-2-yl-3-(trifluoromethylsulfanyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-di(pyrimidin-2-yl)-3-(trifluoromethylsulfanyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-di(pyrimidin-5-yl)-3-(trifluoromethylsulfanyl)-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-(trifluoromethylsulfanyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-dipyridin-2-yl-3-(trifluoromethylsulfanyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-di(pyrimidin-2-yl)-3-(trifluoromethylsulfanyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-di(pyrimidin-5-yl)-3-(trifluoromethylsulfanyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile has a molecular weight of 2258.22 g/mol, XLogP of 19.79, 12 rotatable bonds, 0 hydrogen bond donors, and 28 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-(trifluoromethylsulfanyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-dipyridin-2-yl-3-(trifluoromethylsulfanyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-di(pyrimidin-2-yl)-3-(trifluoromethylsulfanyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-di(pyrimidin-5-yl)-3-(trifluoromethylsulfanyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile is sourced from PubChem (CID 159451790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).