1,4-bis(2,6-dimethyl-4-sulfanylanilino)anthracene-9,10-dione;1,4-bis(4-hept-1-en-2-ylsulfanyl-2,6-dimethylanilino)anthracene-9,10-dione;hept-1-ene;prop-2-enyl 3-[[9,10-dioxo-4-(2,4,6-trimethyl-3-prop-2-enoxysulfonylanilino)anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonate

C119H128N6O12S6 — CID 158750369

IUPAC1,4-bis(2,6-dimethyl-4-sulfanylanilino)anthracene-9,10-dione;1,4-bis(4-hept-1-en-2-ylsulfanyl-2,6-dimethylanilino)anthracene-9,10-dione;hept-1-ene;prop-2-enyl 3-[[9,10-dioxo-4-(2,4,6-trimethyl-3-prop-2-enoxysulfonylanilino)anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonate
SMILESC=C(CCCCC)Sc1cc(C)c(Nc2ccc(Nc3c(C)cc(SC(=C)CCCCC)cc3C)c3c2C(=O)c2ccccc2C3=O)c(C)c1.C=CCCCCC.C=CCOS(=O)(=O)c1c(C)cc(C)c(Nc2ccc(Nc3c(C)cc(C)c(S(=O)(=O)OCC=C)c3C)c3c2C(=O)c2ccccc2C3=O)c1C.Cc1cc(S)cc(C)c1Nc1ccc(Nc2c(C)cc(S)cc2C)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C44H50N2O2S2.C38H38N2O8S2.C30H26N2O2S2.C7H14/c1-9-11-13-17-31(7)49-33-23-27(3)41(28(4)24-33)45-37-21-22-38(40-39(37)43(47)35-19-15-16-20-36(35)44(40)48)46-42-29(5)25-34(26-30(42)6)50-32(8)18-14-12-10-2;1-9-17-47-49(43,44)37-23(5)19-21(3)33(25(37)7)39-29-15-16-30(32-31(29)35(41)27-13-11-12-14-28(27)36(32)42)40-34-22(4)20-24(6)38(26(34)8)50(45,46)48-18-10-2;1-15-11-19(35)12-16(2)27(15)31-23-9-10-24(32-28-17(3)13-20(36)14-18(28)4)26-25(23)29(33)21-7-5-6-8-22(21)30(26)34;1-3-5-7-6-4-2/h15-16,19-26,45-46H,7-14,17-18H2,1-6H3;9-16,19-20,39-40H,1-2,17-18H2,3-8H3;5-14,31-32,35-36H,1-4H3;3H,1,4-7H2,2H3
InChIKeyINKBSGOQGWMDJL-UHFFFAOYSA-N
MW2026.76 g/mol
LogP31.65
Rot. Bonds36

About 1,4-bis(2,6-dimethyl-4-sulfanylanilino)anthracene-9,10-dione;1,4-bis(4-hept-1-en-2-ylsulfanyl-2,6-dimethylanilino)anthracene-9,10-dione;hept-1-ene;prop-2-enyl 3-[[9,10-dioxo-4-(2,4,6-trimethyl-3-prop-2-enoxysulfonylanilino)anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonate

1,4-bis(2,6-dimethyl-4-sulfanylanilino)anthracene-9,10-dione;1,4-bis(4-hept-1-en-2-ylsulfanyl-2,6-dimethylanilino)anthracene-9,10-dione;hept-1-ene;prop-2-enyl 3-[[9,10-dioxo-4-(2,4,6-trimethyl-3-prop-2-enoxysulfonylanilino)anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonate (PubChem CID 158750369) has the molecular formula C119H128N6O12S6 and a molecular weight of 2026.76 g/mol. Its IUPAC name is 1,4-bis(2,6-dimethyl-4-sulfanylanilino)anthracene-9,10-dione;1,4-bis(4-hept-1-en-2-ylsulfanyl-2,6-dimethylanilino)anthracene-9,10-dione;hept-1-ene;prop-2-enyl 3-[[9,10-dioxo-4-(2,4,6-trimethyl-3-prop-2-enoxysulfonylanilino)anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonate.

Molecular Properties

Compound Name1,4-bis(2,6-dimethyl-4-sulfanylanilino)anthracene-9,10-dione;1,4-bis(4-hept-1-en-2-ylsulfanyl-2,6-dimethylanilino)anthracene-9,10-dione;hept-1-ene;prop-2-enyl 3-[[9,10-dioxo-4-(2,4,6-trimethyl-3-prop-2-enoxysulfonylanilino)anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonate
PubChem CID158750369
Molecular FormulaC119H128N6O12S6
Molecular Weight2026.76 g/mol
Exact Mass2024.79
IUPAC Name1,4-bis(2,6-dimethyl-4-sulfanylanilino)anthracene-9,10-dione;1,4-bis(4-hept-1-en-2-ylsulfanyl-2,6-dimethylanilino)anthracene-9,10-dione;hept-1-ene;prop-2-enyl 3-[[9,10-dioxo-4-(2,4,6-trimethyl-3-prop-2-enoxysulfonylanilino)anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonate
SMILESC=C(CCCCC)Sc1cc(C)c(Nc2ccc(Nc3c(C)cc(SC(=C)CCCCC)cc3C)c3c2C(=O)c2ccccc2C3=O)c(C)c1.C=CCCCCC.C=CCOS(=O)(=O)c1c(C)cc(C)c(Nc2ccc(Nc3c(C)cc(C)c(S(=O)(=O)OCC=C)c3C)c3c2C(=O)c2ccccc2C3=O)c1C.Cc1cc(S)cc(C)c1Nc1ccc(Nc2c(C)cc(S)cc2C)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C44H50N2O2S2.C38H38N2O8S2.C30H26N2O2S2.C7H14/c1-9-11-13-17-31(7)49-33-23-27(3)41(28(4)24-33)45-37-21-22-38(40-39(37)43(47)35-19-15-16-20-36(35)44(40)48)46-42-29(5)25-34(26-30(42)6)50-32(8)18-14-12-10-2;1-9-17-47-49(43,44)37-23(5)19-21(3)33(25(37)7)39-29-15-16-30(32-31(29)35(41)27-13-11-12-14-28(27)36(32)42)40-34-22(4)20-24(6)38(26(34)8)50(45,46)48-18-10-2;1-15-11-19(35)12-16(2)27(15)31-23-9-10-24(32-28-17(3)13-20(36)14-18(28)4)26-25(23)29(33)21-7-5-6-8-22(21)30(26)34;1-3-5-7-6-4-2/h15-16,19-26,45-46H,7-14,17-18H2,1-6H3;9-16,19-20,39-40H,1-2,17-18H2,3-8H3;5-14,31-32,35-36H,1-4H3;3H,1,4-7H2,2H3
InChIKeyINKBSGOQGWMDJL-UHFFFAOYSA-N
XLogP31.65
TPSA261.34 Ų
H-Bond Donors8
H-Bond Acceptors22
Rotatable Bonds36
Heavy Atoms143
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002026.76
LogP ≤ 531.65
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 1,4-bis(2,6-dimethyl-4-sulfanylanilino)anthracene-9,10-dione;1,4-bis(4-hept-1-en-2-ylsulfanyl-2,6-dimethylanilino)anthracene-9,10-dione;hept-1-ene;prop-2-enyl 3-[[9,10-dioxo-4-(2,4,6-trimethyl-3-prop-2-enoxysulfonylanilino)anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,4-bis(4-hept-1-en-2-ylsulfanyl-2,6-dimethylanilino)anthracene-9,10-dione
CID 118288679
[4-(4-methylanilino)-9,10-dioxoanthracen-1-yl] undec-10-enoate
CID 101260007
1-[3-[[2-(2-hydroxyethoxy)ethylamino]methyl]-2,4,6-trimethylanilino]-4-[3-[3-(2-hydroxyethoxy)propylsulfonyl]-2,4,6-trimethylanilino]anthracene-9,10-dione
CID 159654050
3-[[5,8-dihydroxy-9,10-dioxo-4-(2,4,6-trimethyl-3-sulfoanilino)anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonic acid;methane
CID 157188673
1-(2,6-diethyl-4-iodoanilino)-4-(2,6-diethyl-4-methylanilino)anthracene-9,10-dione
CID 142521055
3-[[4-amino-3-[4-[bis(2-hydroxyethyl)sulfamoyl]phenoxy]-9,10-dioxoanthracen-1-yl]amino]-N,N-bis(2-hydroxyethyl)-2,4,6-trimethylbenzenesulfonamide;3-[[4-amino-3-(4-tert-butylphenoxy)-9,10-dioxoanthracen-1-yl]amino]-N-(2-hydroxyethyl)-2,4,6-trimethyl-N-propylbenzenesulfonamide;N,N-bis(2-hydroxyethyl)methanesulfonamide
CID 160546393
3-[[4-amino-3-(4-tert-butylphenoxy)-9,10-dioxoanthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonyl chloride
CID 87330415
disodium;4-[[4-[buta-1,3-dien-2-yl(ethyl)amino]phenyl]-(1-methyl-2-phenylindol-1-ium-3-ylidene)methyl]-N-[(E)-but-2-en-2-yl]-N-ethylaniline;bis(3-[[9,10-dioxo-4-(2,4,6-trimethyl-3-sulfonatoanilino)anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonate);bis(ethyl-[4-[[4-(N-ethylanilino)phenyl]-(1-methyl-2-phenylindol-3-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-phenylazanium);methanol;chloride;hydrate
CID 158175294
N-(9,10-dioxoanthracen-1-yl)decanamide
CID 4282760
N'-[2-(9,10-dioxoanthracen-1-yl)oxyacetyl]hexanehydrazide
CID 102264049
5-butyl-2-[[4-(4-butyl-2-sulfonatoanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonate
CID 171149334
3-[[9,10-dioxo-8-(2,4,6-trimethyl-3-oxidoperoxysulfanylanilino)anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonate
CID 22899498

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(2,6-dimethyl-4-sulfanylanilino)anthracene-9,10-dione;1,4-bis(4-hept-1-en-2-ylsulfanyl-2,6-dimethylanilino)anthracene-9,10-dione;hept-1-ene;prop-2-enyl 3-[[9,10-dioxo-4-(2,4,6-trimethyl-3-prop-2-enoxysulfonylanilino)anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonate?
The IUPAC name of 1,4-bis(2,6-dimethyl-4-sulfanylanilino)anthracene-9,10-dione;1,4-bis(4-hept-1-en-2-ylsulfanyl-2,6-dimethylanilino)anthracene-9,10-dione;hept-1-ene;prop-2-enyl 3-[[9,10-dioxo-4-(2,4,6-trimethyl-3-prop-2-enoxysulfonylanilino)anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonate (CID 158750369) is 1,4-bis(2,6-dimethyl-4-sulfanylanilino)anthracene-9,10-dione;1,4-bis(4-hept-1-en-2-ylsulfanyl-2,6-dimethylanilino)anthracene-9,10-dione;hept-1-ene;prop-2-enyl 3-[[9,10-dioxo-4-(2,4,6-trimethyl-3-prop-2-enoxysulfonylanilino)anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonate.
What is the SMILES notation for 1,4-bis(2,6-dimethyl-4-sulfanylanilino)anthracene-9,10-dione;1,4-bis(4-hept-1-en-2-ylsulfanyl-2,6-dimethylanilino)anthracene-9,10-dione;hept-1-ene;prop-2-enyl 3-[[9,10-dioxo-4-(2,4,6-trimethyl-3-prop-2-enoxysulfonylanilino)anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonate?
The canonical SMILES for 1,4-bis(2,6-dimethyl-4-sulfanylanilino)anthracene-9,10-dione;1,4-bis(4-hept-1-en-2-ylsulfanyl-2,6-dimethylanilino)anthracene-9,10-dione;hept-1-ene;prop-2-enyl 3-[[9,10-dioxo-4-(2,4,6-trimethyl-3-prop-2-enoxysulfonylanilino)anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonate is C=C(CCCCC)Sc1cc(C)c(Nc2ccc(Nc3c(C)cc(SC(=C)CCCCC)cc3C)c3c2C(=O)c2ccccc2C3=O)c(C)c1.C=CCCCCC.C=CCOS(=O)(=O)c1c(C)cc(C)c(Nc2ccc(Nc3c(C)cc(C)c(S(=O)(=O)OCC=C)c3C)c3c2C(=O)c2ccccc2C3=O)c1C.Cc1cc(S)cc(C)c1Nc1ccc(Nc2c(C)cc(S)cc2C)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1,4-bis(2,6-dimethyl-4-sulfanylanilino)anthracene-9,10-dione;1,4-bis(4-hept-1-en-2-ylsulfanyl-2,6-dimethylanilino)anthracene-9,10-dione;hept-1-ene;prop-2-enyl 3-[[9,10-dioxo-4-(2,4,6-trimethyl-3-prop-2-enoxysulfonylanilino)anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonate?
The InChIKey is INKBSGOQGWMDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50N2O2S2.C38H38N2O8S2.C30H26N2O2S2.C7H14/c1-9-11-13-17-31(7)49-33-23-27(3)41(28(4)24-33)45-37-21-22-38(40-39(37)43(47)35-19-15-16-20-36(35)44(40)48)46-42-29(5)25-34(26-30(42)6)50-32(8)18-14-12-10-2;1-9-17-47-49(43,44)37-23(5)19-21(3)33(25(37)7)39-29-15-16-30(32-31(29)35(41)27-13-11-12-14-28(27)36(32)42)40-34-22(4)20-24(6)38(26(34)8)50(45,46)48-18-10-2;1-15-11-19(35)12-16(2)27(15)31-23-9-10-24(32-28-17(3)13-20(36)14-18(28)4)26-25(23)29(33)21-7-5-6-8-22(21)30(26)34;1-3-5-7-6-4-2/h15-16,19-26,45-46H,7-14,17-18H2,1-6H3;9-16,19-20,39-40H,1-2,17-18H2,3-8H3;5-14,31-32,35-36H,1-4H3;3H,1,4-7H2,2H3.
What are the key properties of 1,4-bis(2,6-dimethyl-4-sulfanylanilino)anthracene-9,10-dione;1,4-bis(4-hept-1-en-2-ylsulfanyl-2,6-dimethylanilino)anthracene-9,10-dione;hept-1-ene;prop-2-enyl 3-[[9,10-dioxo-4-(2,4,6-trimethyl-3-prop-2-enoxysulfonylanilino)anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonate?
1,4-bis(2,6-dimethyl-4-sulfanylanilino)anthracene-9,10-dione;1,4-bis(4-hept-1-en-2-ylsulfanyl-2,6-dimethylanilino)anthracene-9,10-dione;hept-1-ene;prop-2-enyl 3-[[9,10-dioxo-4-(2,4,6-trimethyl-3-prop-2-enoxysulfonylanilino)anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonate has a molecular weight of 2026.76 g/mol, XLogP of 31.65, 36 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(2,6-dimethyl-4-sulfanylanilino)anthracene-9,10-dione;1,4-bis(4-hept-1-en-2-ylsulfanyl-2,6-dimethylanilino)anthracene-9,10-dione;hept-1-ene;prop-2-enyl 3-[[9,10-dioxo-4-(2,4,6-trimethyl-3-prop-2-enoxysulfonylanilino)anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonate is sourced from PubChem (CID 158750369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).