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

C86H41F9N22S3 — CID 161253377

IUPAC2-[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(-c3ncccn3)c3c(c(-c4ncccn4)c2=C1C)CC(=C(C#N)C#N)C=3SC(F)(F)F
InChIInChI=1S/C30H15F3N6S.2C28H13F3N8S/c1-16-18(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/h4-11H,12-13H2,1H3;8-13H,4-5H2,1H3;4-9H,10-11H2,1H3
InChIKeyVBOLWDPGPYMYOI-UHFFFAOYSA-N
MW1649.61 g/mol
LogP15.13
Rot. Bonds9

About 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)-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 161253377) has the molecular formula C86H41F9N22S3 and a molecular weight of 1649.61 g/mol. Its IUPAC name is 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)-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 CID161253377
Molecular FormulaC86H41F9N22S3
Molecular Weight1649.61 g/mol
Exact Mass1648.29
IUPAC Name2-[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(-c3ncccn3)c3c(c(-c4ncccn4)c2=C1C)CC(=C(C#N)C#N)C=3SC(F)(F)F
InChIInChI=1S/C30H15F3N6S.2C28H13F3N8S/c1-16-18(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/h4-11H,12-13H2,1H3;8-13H,4-5H2,1H3;4-9H,10-11H2,1H3
InChIKeyVBOLWDPGPYMYOI-UHFFFAOYSA-N
XLogP15.13
TPSA297.80 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds9
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001649.61
LogP ≤ 515.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

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)-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)-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)-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 161253377) is 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)-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)-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(-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)-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 VBOLWDPGPYMYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H15F3N6S.2C28H13F3N8S/c1-16-18(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/h4-11H,12-13H2,1H3;8-13H,4-5H2,1H3;4-9H,10-11H2,1H3.
What are the key properties of 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)-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 1649.61 g/mol, XLogP of 15.13, 9 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 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 161253377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).