2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-4,8-bis(pentafluoro-λ6-sulfanyl)-3-[3-(trifluoromethoxy)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-4,8-bis(trifluoromethoxy)-3-[3-(trifluoromethoxy)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-3-[3-(trifluoromethoxy)phenyl]-4,8-bis(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-3-[3-(trifluoromethoxy)phenyl]-4,8-bis(trifluoromethylsulfanyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile

C134H60F40N16O6S4 — CID 159797406

IUPAC2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-4,8-bis(pentafluoro-λ6-sulfanyl)-3-[3-(trifluoromethoxy)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-4,8-bis(trifluoromethoxy)-3-[3-(trifluoromethoxy)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-3-[3-(trifluoromethoxy)phenyl]-4,8-bis(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-3-[3-(trifluoromethoxy)phenyl]-4,8-bis(trifluoromethylsulfanyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
SMILES[C-]#[N+]C([N+]#[C-])=C1Cc2c(C(F)(F)F)c3c(c(C(F)(F)F)c2=C1c1cccc(C)c1)CC(=C(C#N)C#N)C=3c1cccc(OC(F)(F)F)c1.[C-]#[N+]C([N+]#[C-])=C1Cc2c(OC(F)(F)F)c3c(c(OC(F)(F)F)c2=C1c1cccc(C)c1)CC(=C(C#N)C#N)C=3c1cccc(OC(F)(F)F)c1.[C-]#[N+]C([N+]#[C-])=C1Cc2c(S(F)(F)(F)(F)F)c3c(c(S(F)(F)(F)(F)F)c2=C1c1cccc(C)c1)CC(=C(C#N)C#N)C=3c1cccc(OC(F)(F)F)c1.[C-]#[N+]C([N+]#[C-])=C1Cc2c(SC(F)(F)F)c3c(c(SC(F)(F)F)c2=C1c1cccc(C)c1)CC(=C(C#N)C#N)C=3c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C34H15F9N4O3.C34H15F9N4OS2.C34H15F9N4O.C32H15F13N4OS2/c2*1-16-6-4-7-17(10-16)26-24(31(46-2)47-3)13-23-28(26)29(49-33(38,39)40)22-12-21(19(14-44)15-45)25(27(22)30(23)50-34(41,42)43)18-8-5-9-20(11-18)48-32(35,36)37;1-16-6-4-7-17(10-16)26-24(31(46-2)47-3)13-23-28(26)29(32(35,36)37)22-12-21(19(14-44)15-45)25(27(22)30(23)33(38,39)40)18-8-5-9-20(11-18)48-34(41,42)43;1-16-6-4-7-17(10-16)26-24(31(48-2)49-3)13-23-28(26)29(51(36,37,38,39)40)22-12-21(19(14-46)15-47)25(27(22)30(23)52(41,42,43,44)45)18-8-5-9-20(11-18)50-32(33,34)35/h2*4-11H,12-13H2,1H3;4-11H,12-13H2,1H3;4-11H,12-13H2,1H3
InChIKeyNJIQVZWMABXWEY-UHFFFAOYSA-N
MW2878.25 g/mol
LogP35.56
Rot. Bonds18

About 2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-4,8-bis(pentafluoro-λ6-sulfanyl)-3-[3-(trifluoromethoxy)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-4,8-bis(trifluoromethoxy)-3-[3-(trifluoromethoxy)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-3-[3-(trifluoromethoxy)phenyl]-4,8-bis(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-3-[3-(trifluoromethoxy)phenyl]-4,8-bis(trifluoromethylsulfanyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile

2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-4,8-bis(pentafluoro-λ6-sulfanyl)-3-[3-(trifluoromethoxy)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-4,8-bis(trifluoromethoxy)-3-[3-(trifluoromethoxy)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-3-[3-(trifluoromethoxy)phenyl]-4,8-bis(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-3-[3-(trifluoromethoxy)phenyl]-4,8-bis(trifluoromethylsulfanyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile (PubChem CID 159797406) has the molecular formula C134H60F40N16O6S4 and a molecular weight of 2878.25 g/mol. Its IUPAC name is 2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-4,8-bis(pentafluoro-λ6-sulfanyl)-3-[3-(trifluoromethoxy)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-4,8-bis(trifluoromethoxy)-3-[3-(trifluoromethoxy)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-3-[3-(trifluoromethoxy)phenyl]-4,8-bis(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-3-[3-(trifluoromethoxy)phenyl]-4,8-bis(trifluoromethylsulfanyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-4,8-bis(pentafluoro-λ6-sulfanyl)-3-[3-(trifluoromethoxy)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-4,8-bis(trifluoromethoxy)-3-[3-(trifluoromethoxy)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-3-[3-(trifluoromethoxy)phenyl]-4,8-bis(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-3-[3-(trifluoromethoxy)phenyl]-4,8-bis(trifluoromethylsulfanyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
PubChem CID159797406
Molecular FormulaC134H60F40N16O6S4
Molecular Weight2878.25 g/mol
Exact Mass2876.31
IUPAC Name2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-4,8-bis(pentafluoro-λ6-sulfanyl)-3-[3-(trifluoromethoxy)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-4,8-bis(trifluoromethoxy)-3-[3-(trifluoromethoxy)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-3-[3-(trifluoromethoxy)phenyl]-4,8-bis(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-3-[3-(trifluoromethoxy)phenyl]-4,8-bis(trifluoromethylsulfanyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
SMILES[C-]#[N+]C([N+]#[C-])=C1Cc2c(C(F)(F)F)c3c(c(C(F)(F)F)c2=C1c1cccc(C)c1)CC(=C(C#N)C#N)C=3c1cccc(OC(F)(F)F)c1.[C-]#[N+]C([N+]#[C-])=C1Cc2c(OC(F)(F)F)c3c(c(OC(F)(F)F)c2=C1c1cccc(C)c1)CC(=C(C#N)C#N)C=3c1cccc(OC(F)(F)F)c1.[C-]#[N+]C([N+]#[C-])=C1Cc2c(S(F)(F)(F)(F)F)c3c(c(S(F)(F)(F)(F)F)c2=C1c1cccc(C)c1)CC(=C(C#N)C#N)C=3c1cccc(OC(F)(F)F)c1.[C-]#[N+]C([N+]#[C-])=C1Cc2c(SC(F)(F)F)c3c(c(SC(F)(F)F)c2=C1c1cccc(C)c1)CC(=C(C#N)C#N)C=3c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C34H15F9N4O3.C34H15F9N4OS2.C34H15F9N4O.C32H15F13N4OS2/c2*1-16-6-4-7-17(10-16)26-24(31(46-2)47-3)13-23-28(26)29(49-33(38,39)40)22-12-21(19(14-44)15-45)25(27(22)30(23)50-34(41,42)43)18-8-5-9-20(11-18)48-32(35,36)37;1-16-6-4-7-17(10-16)26-24(31(46-2)47-3)13-23-28(26)29(32(35,36)37)22-12-21(19(14-44)15-45)25(27(22)30(23)33(38,39)40)18-8-5-9-20(11-18)48-34(41,42)43;1-16-6-4-7-17(10-16)26-24(31(48-2)49-3)13-23-28(26)29(51(36,37,38,39)40)22-12-21(19(14-46)15-47)25(27(22)30(23)52(41,42,43,44)45)18-8-5-9-20(11-18)50-32(33,34)35/h2*4-11H,12-13H2,1H3;4-11H,12-13H2,1H3;4-11H,12-13H2,1H3
InChIKeyNJIQVZWMABXWEY-UHFFFAOYSA-N
XLogP35.56
TPSA280.58 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms200
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002878.25
LogP ≤ 535.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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-(3-methylphenyl)-4,8-bis(pentafluoro-λ6-sulfanyl)-3-[3-(trifluoromethoxy)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-4,8-bis(trifluoromethoxy)-3-[3-(trifluoromethoxy)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-3-[3-(trifluoromethoxy)phenyl]-4,8-bis(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-3-[3-(trifluoromethoxy)phenyl]-4,8-bis(trifluoromethylsulfanyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile with MolForge

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Related Compounds

2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-4,8-bis(pentafluoro-λ6-sulfanyl)-3-[3-(trifluoromethylsulfanyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
CID 159859489
2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-4,8-bis(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
CID 158895345
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
2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-3-[3-(trifluoromethylsulfanyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
CID 159160476
[2-(dicyanomethylidene)-6-(diisocyanomethylidene)-7-(3-methylphenyl)-3-[3-(trifluoromethoxy)phenyl]-8-(trifluoromethylsulfonyl)-1,5-dihydro-s-indacen-4-yl]methanesulfinate;2-[6-(diisocyanomethylidene)-4,8-difluoro-7-(3-methylphenyl)-3-[3-(trifluoromethyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-3-[3-(trifluoromethyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
CID 162154570
2-[6-(diisocyanomethylidene)-4,8-difluoro-7-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
CID 158223299
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
(2E)-2-[(6Z)-6-[cyano(isocyano)methylidene]-2-(3-methylphenyl)-8-[3-(trifluoromethoxy)phenyl]indeno[1,2-b]fluoren-12-ylidene]-2-isocyanoacetonitrile
CID 58509761
2-[3-(4-cyanophenyl)-6-(diisocyanomethylidene)-7-(4-isocyanophenyl)-4,8-bis[4-(trifluoromethyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-(4-methylphenyl)-4,8-bis[4-(trifluoromethyl)phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-(4-methylphenyl)-3,4,8-tris[4-(trifluoromethyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
CID 162074075
2-[6-(diisocyanomethylidene)-3,7-bis(3-fluorophenyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
CID 162030957
2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis(pentafluoro-λ6-sulfanyl)-3-(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis(2,3,4,5,6-pentafluorophenyl)-3-(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-3-(trifluoromethyl)-4,8-bis(trifluoromethylsulfanyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-3-(trifluoromethyl)-4,8-bis(trifluoromethylsulfonyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
CID 157360618
2-[4,8-bis(4-cyano-2,3,5,6-tetrafluorophenyl)-6-(diisocyanomethylidene)-7-methyl-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis(pentafluoro-λ6-sulfanyl)-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis(2,3,4,5,6-pentafluorophenyl)-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
CID 161215611

Frequently Asked Questions

What is the IUPAC name of 2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-4,8-bis(pentafluoro-λ6-sulfanyl)-3-[3-(trifluoromethoxy)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-4,8-bis(trifluoromethoxy)-3-[3-(trifluoromethoxy)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-3-[3-(trifluoromethoxy)phenyl]-4,8-bis(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-3-[3-(trifluoromethoxy)phenyl]-4,8-bis(trifluoromethylsulfanyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile?
The IUPAC name of 2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-4,8-bis(pentafluoro-λ6-sulfanyl)-3-[3-(trifluoromethoxy)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-4,8-bis(trifluoromethoxy)-3-[3-(trifluoromethoxy)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-3-[3-(trifluoromethoxy)phenyl]-4,8-bis(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-3-[3-(trifluoromethoxy)phenyl]-4,8-bis(trifluoromethylsulfanyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile (CID 159797406) is 2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-4,8-bis(pentafluoro-λ6-sulfanyl)-3-[3-(trifluoromethoxy)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-4,8-bis(trifluoromethoxy)-3-[3-(trifluoromethoxy)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-3-[3-(trifluoromethoxy)phenyl]-4,8-bis(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-3-[3-(trifluoromethoxy)phenyl]-4,8-bis(trifluoromethylsulfanyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-4,8-bis(pentafluoro-λ6-sulfanyl)-3-[3-(trifluoromethoxy)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-4,8-bis(trifluoromethoxy)-3-[3-(trifluoromethoxy)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-3-[3-(trifluoromethoxy)phenyl]-4,8-bis(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-3-[3-(trifluoromethoxy)phenyl]-4,8-bis(trifluoromethylsulfanyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-4,8-bis(pentafluoro-λ6-sulfanyl)-3-[3-(trifluoromethoxy)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-4,8-bis(trifluoromethoxy)-3-[3-(trifluoromethoxy)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-3-[3-(trifluoromethoxy)phenyl]-4,8-bis(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-3-[3-(trifluoromethoxy)phenyl]-4,8-bis(trifluoromethylsulfanyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile is [C-]#[N+]C([N+]#[C-])=C1Cc2c(C(F)(F)F)c3c(c(C(F)(F)F)c2=C1c1cccc(C)c1)CC(=C(C#N)C#N)C=3c1cccc(OC(F)(F)F)c1.[C-]#[N+]C([N+]#[C-])=C1Cc2c(OC(F)(F)F)c3c(c(OC(F)(F)F)c2=C1c1cccc(C)c1)CC(=C(C#N)C#N)C=3c1cccc(OC(F)(F)F)c1.[C-]#[N+]C([N+]#[C-])=C1Cc2c(S(F)(F)(F)(F)F)c3c(c(S(F)(F)(F)(F)F)c2=C1c1cccc(C)c1)CC(=C(C#N)C#N)C=3c1cccc(OC(F)(F)F)c1.[C-]#[N+]C([N+]#[C-])=C1Cc2c(SC(F)(F)F)c3c(c(SC(F)(F)F)c2=C1c1cccc(C)c1)CC(=C(C#N)C#N)C=3c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-4,8-bis(pentafluoro-λ6-sulfanyl)-3-[3-(trifluoromethoxy)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-4,8-bis(trifluoromethoxy)-3-[3-(trifluoromethoxy)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-3-[3-(trifluoromethoxy)phenyl]-4,8-bis(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-3-[3-(trifluoromethoxy)phenyl]-4,8-bis(trifluoromethylsulfanyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile?
The InChIKey is NJIQVZWMABXWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H15F9N4O3.C34H15F9N4OS2.C34H15F9N4O.C32H15F13N4OS2/c2*1-16-6-4-7-17(10-16)26-24(31(46-2)47-3)13-23-28(26)29(49-33(38,39)40)22-12-21(19(14-44)15-45)25(27(22)30(23)50-34(41,42)43)18-8-5-9-20(11-18)48-32(35,36)37;1-16-6-4-7-17(10-16)26-24(31(46-2)47-3)13-23-28(26)29(32(35,36)37)22-12-21(19(14-44)15-45)25(27(22)30(23)33(38,39)40)18-8-5-9-20(11-18)48-34(41,42)43;1-16-6-4-7-17(10-16)26-24(31(48-2)49-3)13-23-28(26)29(51(36,37,38,39)40)22-12-21(19(14-46)15-47)25(27(22)30(23)52(41,42,43,44)45)18-8-5-9-20(11-18)50-32(33,34)35/h2*4-11H,12-13H2,1H3;4-11H,12-13H2,1H3;4-11H,12-13H2,1H3.
What are the key properties of 2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-4,8-bis(pentafluoro-λ6-sulfanyl)-3-[3-(trifluoromethoxy)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-4,8-bis(trifluoromethoxy)-3-[3-(trifluoromethoxy)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-3-[3-(trifluoromethoxy)phenyl]-4,8-bis(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-3-[3-(trifluoromethoxy)phenyl]-4,8-bis(trifluoromethylsulfanyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile?
2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-4,8-bis(pentafluoro-λ6-sulfanyl)-3-[3-(trifluoromethoxy)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-4,8-bis(trifluoromethoxy)-3-[3-(trifluoromethoxy)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-3-[3-(trifluoromethoxy)phenyl]-4,8-bis(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-3-[3-(trifluoromethoxy)phenyl]-4,8-bis(trifluoromethylsulfanyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile has a molecular weight of 2878.25 g/mol, XLogP of 35.56, 18 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-4,8-bis(pentafluoro-λ6-sulfanyl)-3-[3-(trifluoromethoxy)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-4,8-bis(trifluoromethoxy)-3-[3-(trifluoromethoxy)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-3-[3-(trifluoromethoxy)phenyl]-4,8-bis(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-3-[3-(trifluoromethoxy)phenyl]-4,8-bis(trifluoromethylsulfanyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile is sourced from PubChem (CID 159797406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).