[2-(dicyanomethylidene)-6-(diisocyanomethylidene)-7-(4-methylphenyl)-8-methylsulfonyl-3-[4-(trifluoromethylsulfanyl)phenyl]-1,5-dihydro-s-indacen-4-yl]methanesulfinate

C34H20F3N4O4S3- — CID 162168047

IUPAC[2-(dicyanomethylidene)-6-(diisocyanomethylidene)-7-(4-methylphenyl)-8-methylsulfonyl-3-[4-(trifluoromethylsulfanyl)phenyl]-1,5-dihydro-s-indacen-4-yl]methanesulfinate
SMILES[C-]#[N+]C([N+]#[C-])=C1Cc2c(CS(=O)[O-])c3c(c(S(C)(=O)=O)c2=C1c1ccc(C)cc1)CC(=C(C#N)C#N)C=3c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C34H21F3N4O4S3/c1-18-5-7-19(8-6-18)29-26(33(40-2)41-3)14-24-27(17-47(42)43)30-25(32(31(24)29)48(4,44)45)13-23(21(15-38)16-39)28(30)20-9-11-22(12-10-20)46-34(35,36)37/h5-12H,13-14,17H2,1,4H3,(H,42,43)/p-1
InChIKeyLXRMBOVRQSSTGR-UHFFFAOYSA-M
MW701.75 g/mol
LogP5.29
Rot. Bonds6

About [2-(dicyanomethylidene)-6-(diisocyanomethylidene)-7-(4-methylphenyl)-8-methylsulfonyl-3-[4-(trifluoromethylsulfanyl)phenyl]-1,5-dihydro-s-indacen-4-yl]methanesulfinate

[2-(dicyanomethylidene)-6-(diisocyanomethylidene)-7-(4-methylphenyl)-8-methylsulfonyl-3-[4-(trifluoromethylsulfanyl)phenyl]-1,5-dihydro-s-indacen-4-yl]methanesulfinate (PubChem CID 162168047) has the molecular formula C34H20F3N4O4S3- and a molecular weight of 701.75 g/mol. Its IUPAC name is [2-(dicyanomethylidene)-6-(diisocyanomethylidene)-7-(4-methylphenyl)-8-methylsulfonyl-3-[4-(trifluoromethylsulfanyl)phenyl]-1,5-dihydro-s-indacen-4-yl]methanesulfinate.

Molecular Properties

Compound Name[2-(dicyanomethylidene)-6-(diisocyanomethylidene)-7-(4-methylphenyl)-8-methylsulfonyl-3-[4-(trifluoromethylsulfanyl)phenyl]-1,5-dihydro-s-indacen-4-yl]methanesulfinate
PubChem CID162168047
Molecular FormulaC34H20F3N4O4S3-
Molecular Weight701.75 g/mol
Exact Mass701.06
IUPAC Name[2-(dicyanomethylidene)-6-(diisocyanomethylidene)-7-(4-methylphenyl)-8-methylsulfonyl-3-[4-(trifluoromethylsulfanyl)phenyl]-1,5-dihydro-s-indacen-4-yl]methanesulfinate
SMILES[C-]#[N+]C([N+]#[C-])=C1Cc2c(CS(=O)[O-])c3c(c(S(C)(=O)=O)c2=C1c1ccc(C)cc1)CC(=C(C#N)C#N)C=3c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C34H21F3N4O4S3/c1-18-5-7-19(8-6-18)29-26(33(40-2)41-3)14-24-27(17-47(42)43)30-25(32(31(24)29)48(4,44)45)13-23(21(15-38)16-39)28(30)20-9-11-22(12-10-20)46-34(35,36)37/h5-12H,13-14,17H2,1,4H3,(H,42,43)/p-1
InChIKeyLXRMBOVRQSSTGR-UHFFFAOYSA-M
XLogP5.29
TPSA130.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.75
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[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-[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)-4,8-difluoro-7-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
CID 158223299
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-[4,8-bis(3,5-difluoro-4-methylsulfonylphenyl)-6-(diisocyanomethylidene)-3,7-difluoro-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
CID 159843049
2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-3-[3-(trifluoromethylsulfanyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
CID 159160476
2-[4,8-bis(3,5-difluoro-4-methylsulfonylphenyl)-6-(diisocyanomethylidene)-7-methyl-3-(trifluoromethyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
CID 158471373
2-[4,8-bis(3,5-difluoro-4-methylsulfonylphenyl)-6-(diisocyanomethylidene)-7-methyl-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
CID 161390567
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
2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis(2,3,5,6-tetrafluoro-4-methylsulfonylphenyl)-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis[2,3,5,6-tetrafluoro-4-(trifluoromethylsulfanyl)phenyl]-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[6-(diisocyanomethylidene)-7-methyl-4,8-bis[2,3,5,6-tetrafluoro-4-(trifluoromethylsulfonyl)phenyl]-3-(trifluoromethoxy)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
CID 159506406
2-[3-cyano-4,8-bis[3,5-difluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]-6-(diisocyanomethylidene)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[3-cyano-4,8-bis[3,5-difluoro-4-(trifluoromethylsulfanyl)phenyl]-6-(diisocyanomethylidene)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[3-cyano-4,8-bis[3,5-difluoro-4-(trifluoromethylsulfonyl)phenyl]-6-(diisocyanomethylidene)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile;2-[3-cyano-6-(diisocyanomethylidene)-4,8-bis(4-fluorophenyl)-7-isocyano-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
CID 158356232
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

Frequently Asked Questions

What is the IUPAC name of [2-(dicyanomethylidene)-6-(diisocyanomethylidene)-7-(4-methylphenyl)-8-methylsulfonyl-3-[4-(trifluoromethylsulfanyl)phenyl]-1,5-dihydro-s-indacen-4-yl]methanesulfinate?
The IUPAC name of [2-(dicyanomethylidene)-6-(diisocyanomethylidene)-7-(4-methylphenyl)-8-methylsulfonyl-3-[4-(trifluoromethylsulfanyl)phenyl]-1,5-dihydro-s-indacen-4-yl]methanesulfinate (CID 162168047) is [2-(dicyanomethylidene)-6-(diisocyanomethylidene)-7-(4-methylphenyl)-8-methylsulfonyl-3-[4-(trifluoromethylsulfanyl)phenyl]-1,5-dihydro-s-indacen-4-yl]methanesulfinate.
What is the SMILES notation for [2-(dicyanomethylidene)-6-(diisocyanomethylidene)-7-(4-methylphenyl)-8-methylsulfonyl-3-[4-(trifluoromethylsulfanyl)phenyl]-1,5-dihydro-s-indacen-4-yl]methanesulfinate?
The canonical SMILES for [2-(dicyanomethylidene)-6-(diisocyanomethylidene)-7-(4-methylphenyl)-8-methylsulfonyl-3-[4-(trifluoromethylsulfanyl)phenyl]-1,5-dihydro-s-indacen-4-yl]methanesulfinate is [C-]#[N+]C([N+]#[C-])=C1Cc2c(CS(=O)[O-])c3c(c(S(C)(=O)=O)c2=C1c1ccc(C)cc1)CC(=C(C#N)C#N)C=3c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of [2-(dicyanomethylidene)-6-(diisocyanomethylidene)-7-(4-methylphenyl)-8-methylsulfonyl-3-[4-(trifluoromethylsulfanyl)phenyl]-1,5-dihydro-s-indacen-4-yl]methanesulfinate?
The InChIKey is LXRMBOVRQSSTGR-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H21F3N4O4S3/c1-18-5-7-19(8-6-18)29-26(33(40-2)41-3)14-24-27(17-47(42)43)30-25(32(31(24)29)48(4,44)45)13-23(21(15-38)16-39)28(30)20-9-11-22(12-10-20)46-34(35,36)37/h5-12H,13-14,17H2,1,4H3,(H,42,43)/p-1.
What are the key properties of [2-(dicyanomethylidene)-6-(diisocyanomethylidene)-7-(4-methylphenyl)-8-methylsulfonyl-3-[4-(trifluoromethylsulfanyl)phenyl]-1,5-dihydro-s-indacen-4-yl]methanesulfinate?
[2-(dicyanomethylidene)-6-(diisocyanomethylidene)-7-(4-methylphenyl)-8-methylsulfonyl-3-[4-(trifluoromethylsulfanyl)phenyl]-1,5-dihydro-s-indacen-4-yl]methanesulfinate has a molecular weight of 701.75 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dicyanomethylidene)-6-(diisocyanomethylidene)-7-(4-methylphenyl)-8-methylsulfonyl-3-[4-(trifluoromethylsulfanyl)phenyl]-1,5-dihydro-s-indacen-4-yl]methanesulfinate is sourced from PubChem (CID 162168047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).