ethane;bis(1,2,3,5-tetramethylbenzene);2,4,5,7-tetramethylisoindole-1,3-dione;bis(2,3,5-trimethylaniline);bis(4,5,7-trimethyl-2-benzofuran-1,3-dione);3,4,6-trimethyl-2-(methylcarbamoyl)benzoic acid;3,4,6-trimethyl-2-[(2,3,5-trimethylphenyl)carbamoyl]benzoic acid;4,5,7-trimethyl-2-(2,3,5-trimethylphenyl)isoindole-1,3-dione

C136H182N6O16 — CID 159035253

IUPACethane;bis(1,2,3,5-tetramethylbenzene);2,4,5,7-tetramethylisoindole-1,3-dione;bis(2,3,5-trimethylaniline);bis(4,5,7-trimethyl-2-benzofuran-1,3-dione);3,4,6-trimethyl-2-(methylcarbamoyl)benzoic acid;3,4,6-trimethyl-2-[(2,3,5-trimethylphenyl)carbamoyl]benzoic acid;4,5,7-trimethyl-2-(2,3,5-trimethylphenyl)isoindole-1,3-dione
SMILESCC.CC.CC.CC.CC.CC.CNC(=O)c1c(C)c(C)cc(C)c1C(=O)O.Cc1cc(C)c(C)c(C)c1.Cc1cc(C)c(C)c(C)c1.Cc1cc(C)c(C)c(N)c1.Cc1cc(C)c(C)c(N)c1.Cc1cc(C)c(C)c(N2C(=O)c3c(C)cc(C)c(C)c3C2=O)c1.Cc1cc(C)c(C)c(NC(=O)c2c(C)c(C)cc(C)c2C(=O)O)c1.Cc1cc(C)c2c(c1C)C(=O)N(C)C2=O.Cc1cc(C)c2c(c1C)C(=O)OC2=O.Cc1cc(C)c2c(c1C)C(=O)OC2=O
InChIInChI=1S/C20H23NO3.C20H21NO2.C12H15NO3.C12H13NO2.2C11H10O3.2C10H14.2C9H13N.6C2H6/c1-10-7-11(2)14(5)16(8-10)21-19(22)18-15(6)12(3)9-13(4)17(18)20(23)24;1-10-7-11(2)14(5)16(8-10)21-19(22)17-13(4)9-12(3)15(6)18(17)20(21)23;1-6-5-7(2)9(12(15)16)10(8(6)3)11(14)13-4;1-6-5-7(2)9-10(8(6)3)12(15)13(4)11(9)14;2*1-5-4-6(2)8-9(7(5)3)11(13)14-10(8)12;2*1-7-5-8(2)10(4)9(3)6-7;2*1-6-4-7(2)8(3)9(10)5-6;6*1-2/h7-9H,1-6H3,(H,21,22)(H,23,24);7-9H,1-6H3;5H,1-4H3,(H,13,14)(H,15,16);5H,1-4H3;2*4H,1-3H3;2*5-6H,1-4H3;2*4-5H,10H2,1-3H3;6*1-2H3
InChIKeyJVJNISMDCUOCKW-UHFFFAOYSA-N
MW2156.98 g/mol
LogP32.56
Rot. Bonds6

About ethane;bis(1,2,3,5-tetramethylbenzene);2,4,5,7-tetramethylisoindole-1,3-dione;bis(2,3,5-trimethylaniline);bis(4,5,7-trimethyl-2-benzofuran-1,3-dione);3,4,6-trimethyl-2-(methylcarbamoyl)benzoic acid;3,4,6-trimethyl-2-[(2,3,5-trimethylphenyl)carbamoyl]benzoic acid;4,5,7-trimethyl-2-(2,3,5-trimethylphenyl)isoindole-1,3-dione

ethane;bis(1,2,3,5-tetramethylbenzene);2,4,5,7-tetramethylisoindole-1,3-dione;bis(2,3,5-trimethylaniline);bis(4,5,7-trimethyl-2-benzofuran-1,3-dione);3,4,6-trimethyl-2-(methylcarbamoyl)benzoic acid;3,4,6-trimethyl-2-[(2,3,5-trimethylphenyl)carbamoyl]benzoic acid;4,5,7-trimethyl-2-(2,3,5-trimethylphenyl)isoindole-1,3-dione (PubChem CID 159035253) has the molecular formula C136H182N6O16 and a molecular weight of 2156.98 g/mol. Its IUPAC name is ethane;bis(1,2,3,5-tetramethylbenzene);2,4,5,7-tetramethylisoindole-1,3-dione;bis(2,3,5-trimethylaniline);bis(4,5,7-trimethyl-2-benzofuran-1,3-dione);3,4,6-trimethyl-2-(methylcarbamoyl)benzoic acid;3,4,6-trimethyl-2-[(2,3,5-trimethylphenyl)carbamoyl]benzoic acid;4,5,7-trimethyl-2-(2,3,5-trimethylphenyl)isoindole-1,3-dione.

Molecular Properties

Compound Nameethane;bis(1,2,3,5-tetramethylbenzene);2,4,5,7-tetramethylisoindole-1,3-dione;bis(2,3,5-trimethylaniline);bis(4,5,7-trimethyl-2-benzofuran-1,3-dione);3,4,6-trimethyl-2-(methylcarbamoyl)benzoic acid;3,4,6-trimethyl-2-[(2,3,5-trimethylphenyl)carbamoyl]benzoic acid;4,5,7-trimethyl-2-(2,3,5-trimethylphenyl)isoindole-1,3-dione
PubChem CID159035253
Molecular FormulaC136H182N6O16
Molecular Weight2156.98 g/mol
Exact Mass2155.36
IUPAC Nameethane;bis(1,2,3,5-tetramethylbenzene);2,4,5,7-tetramethylisoindole-1,3-dione;bis(2,3,5-trimethylaniline);bis(4,5,7-trimethyl-2-benzofuran-1,3-dione);3,4,6-trimethyl-2-(methylcarbamoyl)benzoic acid;3,4,6-trimethyl-2-[(2,3,5-trimethylphenyl)carbamoyl]benzoic acid;4,5,7-trimethyl-2-(2,3,5-trimethylphenyl)isoindole-1,3-dione
SMILESCC.CC.CC.CC.CC.CC.CNC(=O)c1c(C)c(C)cc(C)c1C(=O)O.Cc1cc(C)c(C)c(C)c1.Cc1cc(C)c(C)c(C)c1.Cc1cc(C)c(C)c(N)c1.Cc1cc(C)c(C)c(N)c1.Cc1cc(C)c(C)c(N2C(=O)c3c(C)cc(C)c(C)c3C2=O)c1.Cc1cc(C)c(C)c(NC(=O)c2c(C)c(C)cc(C)c2C(=O)O)c1.Cc1cc(C)c2c(c1C)C(=O)N(C)C2=O.Cc1cc(C)c2c(c1C)C(=O)OC2=O.Cc1cc(C)c2c(c1C)C(=O)OC2=O
InChIInChI=1S/C20H23NO3.C20H21NO2.C12H15NO3.C12H13NO2.2C11H10O3.2C10H14.2C9H13N.6C2H6/c1-10-7-11(2)14(5)16(8-10)21-19(22)18-15(6)12(3)9-13(4)17(18)20(23)24;1-10-7-11(2)14(5)16(8-10)21-19(22)17-13(4)9-12(3)15(6)18(17)20(21)23;1-6-5-7(2)9(12(15)16)10(8(6)3)11(14)13-4;1-6-5-7(2)9-10(8(6)3)12(15)13(4)11(9)14;2*1-5-4-6(2)8-9(7(5)3)11(13)14-10(8)12;2*1-7-5-8(2)10(4)9(3)6-7;2*1-6-4-7(2)8(3)9(10)5-6;6*1-2/h7-9H,1-6H3,(H,21,22)(H,23,24);7-9H,1-6H3;5H,1-4H3,(H,13,14)(H,15,16);5H,1-4H3;2*4H,1-3H3;2*5-6H,1-4H3;2*4-5H,10H2,1-3H3;6*1-2H3
InChIKeyJVJNISMDCUOCKW-UHFFFAOYSA-N
XLogP32.56
TPSA346.34 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms158
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002156.98
LogP ≤ 532.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze ethane;bis(1,2,3,5-tetramethylbenzene);2,4,5,7-tetramethylisoindole-1,3-dione;bis(2,3,5-trimethylaniline);bis(4,5,7-trimethyl-2-benzofuran-1,3-dione);3,4,6-trimethyl-2-(methylcarbamoyl)benzoic acid;3,4,6-trimethyl-2-[(2,3,5-trimethylphenyl)carbamoyl]benzoic acid;4,5,7-trimethyl-2-(2,3,5-trimethylphenyl)isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;bis(1,2,3,5-tetramethylbenzene);2,4,5,7-tetramethylisoindole-1,3-dione;bis(2,3,5-trimethylaniline);bis(4,5,7-trimethyl-2-benzofuran-1,3-dione);3,4,6-trimethyl-2-(methylcarbamoyl)benzoic acid;3,4,6-trimethyl-2-[(2,3,5-trimethylphenyl)carbamoyl]benzoic acid;4,5,7-trimethyl-2-(2,3,5-trimethylphenyl)isoindole-1,3-dione?
The IUPAC name of ethane;bis(1,2,3,5-tetramethylbenzene);2,4,5,7-tetramethylisoindole-1,3-dione;bis(2,3,5-trimethylaniline);bis(4,5,7-trimethyl-2-benzofuran-1,3-dione);3,4,6-trimethyl-2-(methylcarbamoyl)benzoic acid;3,4,6-trimethyl-2-[(2,3,5-trimethylphenyl)carbamoyl]benzoic acid;4,5,7-trimethyl-2-(2,3,5-trimethylphenyl)isoindole-1,3-dione (CID 159035253) is ethane;bis(1,2,3,5-tetramethylbenzene);2,4,5,7-tetramethylisoindole-1,3-dione;bis(2,3,5-trimethylaniline);bis(4,5,7-trimethyl-2-benzofuran-1,3-dione);3,4,6-trimethyl-2-(methylcarbamoyl)benzoic acid;3,4,6-trimethyl-2-[(2,3,5-trimethylphenyl)carbamoyl]benzoic acid;4,5,7-trimethyl-2-(2,3,5-trimethylphenyl)isoindole-1,3-dione.
What is the SMILES notation for ethane;bis(1,2,3,5-tetramethylbenzene);2,4,5,7-tetramethylisoindole-1,3-dione;bis(2,3,5-trimethylaniline);bis(4,5,7-trimethyl-2-benzofuran-1,3-dione);3,4,6-trimethyl-2-(methylcarbamoyl)benzoic acid;3,4,6-trimethyl-2-[(2,3,5-trimethylphenyl)carbamoyl]benzoic acid;4,5,7-trimethyl-2-(2,3,5-trimethylphenyl)isoindole-1,3-dione?
The canonical SMILES for ethane;bis(1,2,3,5-tetramethylbenzene);2,4,5,7-tetramethylisoindole-1,3-dione;bis(2,3,5-trimethylaniline);bis(4,5,7-trimethyl-2-benzofuran-1,3-dione);3,4,6-trimethyl-2-(methylcarbamoyl)benzoic acid;3,4,6-trimethyl-2-[(2,3,5-trimethylphenyl)carbamoyl]benzoic acid;4,5,7-trimethyl-2-(2,3,5-trimethylphenyl)isoindole-1,3-dione is CC.CC.CC.CC.CC.CC.CNC(=O)c1c(C)c(C)cc(C)c1C(=O)O.Cc1cc(C)c(C)c(C)c1.Cc1cc(C)c(C)c(C)c1.Cc1cc(C)c(C)c(N)c1.Cc1cc(C)c(C)c(N)c1.Cc1cc(C)c(C)c(N2C(=O)c3c(C)cc(C)c(C)c3C2=O)c1.Cc1cc(C)c(C)c(NC(=O)c2c(C)c(C)cc(C)c2C(=O)O)c1.Cc1cc(C)c2c(c1C)C(=O)N(C)C2=O.Cc1cc(C)c2c(c1C)C(=O)OC2=O.Cc1cc(C)c2c(c1C)C(=O)OC2=O.
What is the InChIKey of ethane;bis(1,2,3,5-tetramethylbenzene);2,4,5,7-tetramethylisoindole-1,3-dione;bis(2,3,5-trimethylaniline);bis(4,5,7-trimethyl-2-benzofuran-1,3-dione);3,4,6-trimethyl-2-(methylcarbamoyl)benzoic acid;3,4,6-trimethyl-2-[(2,3,5-trimethylphenyl)carbamoyl]benzoic acid;4,5,7-trimethyl-2-(2,3,5-trimethylphenyl)isoindole-1,3-dione?
The InChIKey is JVJNISMDCUOCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3.C20H21NO2.C12H15NO3.C12H13NO2.2C11H10O3.2C10H14.2C9H13N.6C2H6/c1-10-7-11(2)14(5)16(8-10)21-19(22)18-15(6)12(3)9-13(4)17(18)20(23)24;1-10-7-11(2)14(5)16(8-10)21-19(22)17-13(4)9-12(3)15(6)18(17)20(21)23;1-6-5-7(2)9(12(15)16)10(8(6)3)11(14)13-4;1-6-5-7(2)9-10(8(6)3)12(15)13(4)11(9)14;2*1-5-4-6(2)8-9(7(5)3)11(13)14-10(8)12;2*1-7-5-8(2)10(4)9(3)6-7;2*1-6-4-7(2)8(3)9(10)5-6;6*1-2/h7-9H,1-6H3,(H,21,22)(H,23,24);7-9H,1-6H3;5H,1-4H3,(H,13,14)(H,15,16);5H,1-4H3;2*4H,1-3H3;2*5-6H,1-4H3;2*4-5H,10H2,1-3H3;6*1-2H3.
What are the key properties of ethane;bis(1,2,3,5-tetramethylbenzene);2,4,5,7-tetramethylisoindole-1,3-dione;bis(2,3,5-trimethylaniline);bis(4,5,7-trimethyl-2-benzofuran-1,3-dione);3,4,6-trimethyl-2-(methylcarbamoyl)benzoic acid;3,4,6-trimethyl-2-[(2,3,5-trimethylphenyl)carbamoyl]benzoic acid;4,5,7-trimethyl-2-(2,3,5-trimethylphenyl)isoindole-1,3-dione?
ethane;bis(1,2,3,5-tetramethylbenzene);2,4,5,7-tetramethylisoindole-1,3-dione;bis(2,3,5-trimethylaniline);bis(4,5,7-trimethyl-2-benzofuran-1,3-dione);3,4,6-trimethyl-2-(methylcarbamoyl)benzoic acid;3,4,6-trimethyl-2-[(2,3,5-trimethylphenyl)carbamoyl]benzoic acid;4,5,7-trimethyl-2-(2,3,5-trimethylphenyl)isoindole-1,3-dione has a molecular weight of 2156.98 g/mol, XLogP of 32.56, 6 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;bis(1,2,3,5-tetramethylbenzene);2,4,5,7-tetramethylisoindole-1,3-dione;bis(2,3,5-trimethylaniline);bis(4,5,7-trimethyl-2-benzofuran-1,3-dione);3,4,6-trimethyl-2-(methylcarbamoyl)benzoic acid;3,4,6-trimethyl-2-[(2,3,5-trimethylphenyl)carbamoyl]benzoic acid;4,5,7-trimethyl-2-(2,3,5-trimethylphenyl)isoindole-1,3-dione is sourced from PubChem (CID 159035253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).