[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

C98H49F14N12O5S2- — CID 162154570

IUPAC[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
SMILES[C-]#[N+]C([N+]#[C-])=C1Cc2c(CS(=O)[O-])c3c(c(S(=O)(=O)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(F)c3c(c(F)c2=C1c1cccc(C)c1)CC(=C(C#N)C#N)C=3c1cccc(C(F)(F)F)c1.[C-]#[N+]C([N+]#[C-])=C1Cc2cc3c(cc2=C1c1cccc(C)c1)CC(=C(C#N)C#N)C=3c1cccc(C(F)(F)F)c1
InChIInChI=1S/C34H18F6N4O5S2.C32H15F5N4.C32H17F3N4/c1-17-6-4-7-18(10-17)28-25(32(43-2)44-3)13-23-26(16-50(45)46)29-24(31(30(23)28)51(47,48)34(38,39)40)12-22(20(14-41)15-42)27(29)19-8-5-9-21(11-19)49-33(35,36)37;1-16-6-4-7-17(10-16)26-24(31(40-2)41-3)13-23-28(26)29(33)22-12-21(19(14-38)15-39)25(27(22)30(23)34)18-8-5-9-20(11-18)32(35,36)37;1-18-6-4-7-19(10-18)30-26-12-21-14-27(23(16-36)17-37)29(20-8-5-9-24(11-20)32(33,34)35)25(21)13-22(26)15-28(30)31(38-2)39-3/h4-11H,12-13,16H2,1H3,(H,45,46);4-11H,12-13H2,1H3;4-13H,14-15H2,1H3/p-1
InChIKeyZDYRDJHEDQYIPH-UHFFFAOYSA-M
MW1804.65 g/mol
LogP17.58
Rot. Bonds10

About [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

[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 (PubChem CID 162154570) has the molecular formula C98H49F14N12O5S2- and a molecular weight of 1804.65 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID162154570
Molecular FormulaC98H49F14N12O5S2-
Molecular Weight1804.65 g/mol
Exact Mass1803.32
IUPAC Name[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
SMILES[C-]#[N+]C([N+]#[C-])=C1Cc2c(CS(=O)[O-])c3c(c(S(=O)(=O)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(F)c3c(c(F)c2=C1c1cccc(C)c1)CC(=C(C#N)C#N)C=3c1cccc(C(F)(F)F)c1.[C-]#[N+]C([N+]#[C-])=C1Cc2cc3c(cc2=C1c1cccc(C)c1)CC(=C(C#N)C#N)C=3c1cccc(C(F)(F)F)c1
InChIInChI=1S/C34H18F6N4O5S2.C32H15F5N4.C32H17F3N4/c1-17-6-4-7-18(10-17)28-25(32(43-2)44-3)13-23-26(16-50(45)46)29-24(31(30(23)28)51(47,48)34(38,39)40)12-22(20(14-41)15-42)27(29)19-8-5-9-21(11-19)49-33(35,36)37;1-16-6-4-7-17(10-16)26-24(31(40-2)41-3)13-23-28(26)29(33)22-12-21(19(14-38)15-39)25(27(22)30(23)34)18-8-5-9-20(11-18)32(35,36)37;1-18-6-4-7-19(10-18)30-26-12-21-14-27(23(16-36)17-37)29(20-8-5-9-24(11-20)32(33,34)35)25(21)13-22(26)15-28(30)31(38-2)39-3/h4-11H,12-13,16H2,1H3,(H,45,46);4-11H,12-13H2,1H3;4-13H,14-15H2,1H3/p-1
InChIKeyZDYRDJHEDQYIPH-UHFFFAOYSA-M
XLogP17.58
TPSA252.40 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms131
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001804.65
LogP ≤ 517.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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-(4-methylphenyl)-8-methylsulfonyl-3-[4-(trifluoromethylsulfanyl)phenyl]-1,5-dihydro-s-indacen-4-yl]methanesulfinate
CID 162168047
2-[6-(diisocyanomethylidene)-7-(3-methylphenyl)-3-[3-(trifluoromethylsulfanyl)phenyl]-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
CID 159160476
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-(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
2-[6-(diisocyanomethylidene)-3,7-bis(3-fluorophenyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
CID 162030957
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(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-[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-[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-[6-(diisocyanomethylidene)-3,7-bis(2,3,5,6-tetrafluoro-4-pyridinyl)-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
CID 159188460
2-[4,8-bis[3,5-difluoro-4-(trifluoromethylsulfonyl)phenyl]-6-(diisocyanomethylidene)-3,7-difluoro-1,5-dihydro-s-indacen-2-ylidene]propanedinitrile
CID 159843050
(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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is [C-]#[N+]C([N+]#[C-])=C1Cc2c(CS(=O)[O-])c3c(c(S(=O)(=O)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(F)c3c(c(F)c2=C1c1cccc(C)c1)CC(=C(C#N)C#N)C=3c1cccc(C(F)(F)F)c1.[C-]#[N+]C([N+]#[C-])=C1Cc2cc3c(cc2=C1c1cccc(C)c1)CC(=C(C#N)C#N)C=3c1cccc(C(F)(F)F)c1.
What is the InChIKey of [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?
The InChIKey is ZDYRDJHEDQYIPH-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H18F6N4O5S2.C32H15F5N4.C32H17F3N4/c1-17-6-4-7-18(10-17)28-25(32(43-2)44-3)13-23-26(16-50(45)46)29-24(31(30(23)28)51(47,48)34(38,39)40)12-22(20(14-41)15-42)27(29)19-8-5-9-21(11-19)49-33(35,36)37;1-16-6-4-7-17(10-16)26-24(31(40-2)41-3)13-23-28(26)29(33)22-12-21(19(14-38)15-39)25(27(22)30(23)34)18-8-5-9-20(11-18)32(35,36)37;1-18-6-4-7-19(10-18)30-26-12-21-14-27(23(16-36)17-37)29(20-8-5-9-24(11-20)32(33,34)35)25(21)13-22(26)15-28(30)31(38-2)39-3/h4-11H,12-13,16H2,1H3,(H,45,46);4-11H,12-13H2,1H3;4-13H,14-15H2,1H3/p-1.
What are the key properties of [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?
[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 has a molecular weight of 1804.65 g/mol, XLogP of 17.58, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 162154570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).