2-[4-(1H-benzimidazol-2-yl)phenyl]-6-methylsulfonyl-1H-benzimidazole;1-(4-tert-butylphenyl)-3-(4-methylphenyl)propane-1,3-dione;1-[4-(dimethylamino)phenyl]ethanone;ethane;2-ethylquinoxaline;6-methyl-2-phenyl-1H-benzimidazole;(E)-4-(4-methylphenyl)but-3-en-2-one;1-(4-methylphenyl)-3-[4-[(E)-pent-2-en-2-yl]phenyl]propane-1,3-dione;6-methylsulfonyl-2-phenyl-1H-benzimidazole;1-(3,4,5-trimethylphenyl)ethanone

C138H151N11O11S2 — CID 158697000

IUPAC2-[4-(1H-benzimidazol-2-yl)phenyl]-6-methylsulfonyl-1H-benzimidazole;1-(4-tert-butylphenyl)-3-(4-methylphenyl)propane-1,3-dione;1-[4-(dimethylamino)phenyl]ethanone;ethane;2-ethylquinoxaline;6-methyl-2-phenyl-1H-benzimidazole;(E)-4-(4-methylphenyl)but-3-en-2-one;1-(4-methylphenyl)-3-[4-[(E)-pent-2-en-2-yl]phenyl]propane-1,3-dione;6-methylsulfonyl-2-phenyl-1H-benzimidazole;1-(3,4,5-trimethylphenyl)ethanone
SMILESCC.CC.CC.CC(=O)/C=C/c1ccc(C)cc1.CC(=O)c1cc(C)c(C)c(C)c1.CC(=O)c1ccc(N(C)C)cc1.CC/C=C(\C)c1ccc(C(=O)CC(=O)c2ccc(C)cc2)cc1.CCc1cnc2ccccc2n1.CS(=O)(=O)c1ccc2nc(-c3ccc(-c4nc5ccccc5[nH]4)cc3)[nH]c2c1.CS(=O)(=O)c1ccc2nc(-c3ccccc3)[nH]c2c1.Cc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1.Cc1ccc2nc(-c3ccccc3)[nH]c2c1
InChIInChI=1S/C21H16N4O2S.C21H22O2.C20H22O2.C14H12N2O2S.C14H12N2.C11H14O.C11H12O.C10H10N2.C10H13NO.3C2H6/c1-28(26,27)15-10-11-18-19(12-15)25-21(24-18)14-8-6-13(7-9-14)20-22-16-4-2-3-5-17(16)23-20;1-4-5-16(3)17-10-12-19(13-11-17)21(23)14-20(22)18-8-6-15(2)7-9-18;1-14-5-7-15(8-6-14)18(21)13-19(22)16-9-11-17(12-10-16)20(2,3)4;1-19(17,18)11-7-8-12-13(9-11)16-14(15-12)10-5-3-2-4-6-10;1-10-7-8-12-13(9-10)16-14(15-12)11-5-3-2-4-6-11;1-7-5-11(10(4)12)6-8(2)9(7)3;1-9-3-6-11(7-4-9)8-5-10(2)12;1-2-8-7-11-9-5-3-4-6-10(9)12-8;1-8(12)9-4-6-10(7-5-9)11(2)3;3*1-2/h2-12H,1H3,(H,22,23)(H,24,25);5-13H,4,14H2,1-3H3;5-12H,13H2,1-4H3;2-9H,1H3,(H,15,16);2-9H,1H3,(H,15,16);5-6H,1-4H3;3-8H,1-2H3;3-7H,2H2,1H3;4-7H,1-3H3;3*1-2H3/b;16-5+;;;;;8-5+;;;;;
InChIKeyIHBNIPPQFCYFQT-BSUSVJJXSA-N
MW2203.93 g/mol
LogP33.00
Rot. Bonds22

About 2-[4-(1H-benzimidazol-2-yl)phenyl]-6-methylsulfonyl-1H-benzimidazole;1-(4-tert-butylphenyl)-3-(4-methylphenyl)propane-1,3-dione;1-[4-(dimethylamino)phenyl]ethanone;ethane;2-ethylquinoxaline;6-methyl-2-phenyl-1H-benzimidazole;(E)-4-(4-methylphenyl)but-3-en-2-one;1-(4-methylphenyl)-3-[4-[(E)-pent-2-en-2-yl]phenyl]propane-1,3-dione;6-methylsulfonyl-2-phenyl-1H-benzimidazole;1-(3,4,5-trimethylphenyl)ethanone

2-[4-(1H-benzimidazol-2-yl)phenyl]-6-methylsulfonyl-1H-benzimidazole;1-(4-tert-butylphenyl)-3-(4-methylphenyl)propane-1,3-dione;1-[4-(dimethylamino)phenyl]ethanone;ethane;2-ethylquinoxaline;6-methyl-2-phenyl-1H-benzimidazole;(E)-4-(4-methylphenyl)but-3-en-2-one;1-(4-methylphenyl)-3-[4-[(E)-pent-2-en-2-yl]phenyl]propane-1,3-dione;6-methylsulfonyl-2-phenyl-1H-benzimidazole;1-(3,4,5-trimethylphenyl)ethanone (PubChem CID 158697000) has the molecular formula C138H151N11O11S2 and a molecular weight of 2203.93 g/mol. Its IUPAC name is 2-[4-(1H-benzimidazol-2-yl)phenyl]-6-methylsulfonyl-1H-benzimidazole;1-(4-tert-butylphenyl)-3-(4-methylphenyl)propane-1,3-dione;1-[4-(dimethylamino)phenyl]ethanone;ethane;2-ethylquinoxaline;6-methyl-2-phenyl-1H-benzimidazole;(E)-4-(4-methylphenyl)but-3-en-2-one;1-(4-methylphenyl)-3-[4-[(E)-pent-2-en-2-yl]phenyl]propane-1,3-dione;6-methylsulfonyl-2-phenyl-1H-benzimidazole;1-(3,4,5-trimethylphenyl)ethanone.

Molecular Properties

Compound Name2-[4-(1H-benzimidazol-2-yl)phenyl]-6-methylsulfonyl-1H-benzimidazole;1-(4-tert-butylphenyl)-3-(4-methylphenyl)propane-1,3-dione;1-[4-(dimethylamino)phenyl]ethanone;ethane;2-ethylquinoxaline;6-methyl-2-phenyl-1H-benzimidazole;(E)-4-(4-methylphenyl)but-3-en-2-one;1-(4-methylphenyl)-3-[4-[(E)-pent-2-en-2-yl]phenyl]propane-1,3-dione;6-methylsulfonyl-2-phenyl-1H-benzimidazole;1-(3,4,5-trimethylphenyl)ethanone
PubChem CID158697000
Molecular FormulaC138H151N11O11S2
Molecular Weight2203.93 g/mol
Exact Mass2202.10
IUPAC Name2-[4-(1H-benzimidazol-2-yl)phenyl]-6-methylsulfonyl-1H-benzimidazole;1-(4-tert-butylphenyl)-3-(4-methylphenyl)propane-1,3-dione;1-[4-(dimethylamino)phenyl]ethanone;ethane;2-ethylquinoxaline;6-methyl-2-phenyl-1H-benzimidazole;(E)-4-(4-methylphenyl)but-3-en-2-one;1-(4-methylphenyl)-3-[4-[(E)-pent-2-en-2-yl]phenyl]propane-1,3-dione;6-methylsulfonyl-2-phenyl-1H-benzimidazole;1-(3,4,5-trimethylphenyl)ethanone
SMILESCC.CC.CC.CC(=O)/C=C/c1ccc(C)cc1.CC(=O)c1cc(C)c(C)c(C)c1.CC(=O)c1ccc(N(C)C)cc1.CC/C=C(\C)c1ccc(C(=O)CC(=O)c2ccc(C)cc2)cc1.CCc1cnc2ccccc2n1.CS(=O)(=O)c1ccc2nc(-c3ccc(-c4nc5ccccc5[nH]4)cc3)[nH]c2c1.CS(=O)(=O)c1ccc2nc(-c3ccccc3)[nH]c2c1.Cc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1.Cc1ccc2nc(-c3ccccc3)[nH]c2c1
InChIInChI=1S/C21H16N4O2S.C21H22O2.C20H22O2.C14H12N2O2S.C14H12N2.C11H14O.C11H12O.C10H10N2.C10H13NO.3C2H6/c1-28(26,27)15-10-11-18-19(12-15)25-21(24-18)14-8-6-13(7-9-14)20-22-16-4-2-3-5-17(16)23-20;1-4-5-16(3)17-10-12-19(13-11-17)21(23)14-20(22)18-8-6-15(2)7-9-18;1-14-5-7-15(8-6-14)18(21)13-19(22)16-9-11-17(12-10-16)20(2,3)4;1-19(17,18)11-7-8-12-13(9-11)16-14(15-12)10-5-3-2-4-6-10;1-10-7-8-12-13(9-10)16-14(15-12)11-5-3-2-4-6-11;1-7-5-11(10(4)12)6-8(2)9(7)3;1-9-3-6-11(7-4-9)8-5-10(2)12;1-2-8-7-11-9-5-3-4-6-10(9)12-8;1-8(12)9-4-6-10(7-5-9)11(2)3;3*1-2/h2-12H,1H3,(H,22,23)(H,24,25);5-13H,4,14H2,1-3H3;5-12H,13H2,1-4H3;2-9H,1H3,(H,15,16);2-9H,1H3,(H,15,16);5-6H,1-4H3;3-8H,1-2H3;3-7H,2H2,1H3;4-7H,1-3H3;3*1-2H3/b;16-5+;;;;;8-5+;;;;;
InChIKeyIHBNIPPQFCYFQT-BSUSVJJXSA-N
XLogP33.00
TPSA331.51 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds22
Heavy Atoms162
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002203.93
LogP ≤ 533.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[4-(1H-benzimidazol-2-yl)phenyl]-6-methylsulfonyl-1H-benzimidazole;1-(4-tert-butylphenyl)-3-(4-methylphenyl)propane-1,3-dione;1-[4-(dimethylamino)phenyl]ethanone;ethane;2-ethylquinoxaline;6-methyl-2-phenyl-1H-benzimidazole;(E)-4-(4-methylphenyl)but-3-en-2-one;1-(4-methylphenyl)-3-[4-[(E)-pent-2-en-2-yl]phenyl]propane-1,3-dione;6-methylsulfonyl-2-phenyl-1H-benzimidazole;1-(3,4,5-trimethylphenyl)ethanone with MolForge

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Related Compounds

1-(4-tert-butylphenyl)-3-(4-methylphenyl)propane-1,3-dione;1-[4-(dimethylamino)phenyl]ethanone;ethane;6-methyl-2-phenyl-1H-benzimidazole;(E)-4-(4-methylphenyl)but-3-en-2-one;1-(4-methylphenyl)-3-[4-[(E)-pent-2-en-2-yl]phenyl]propane-1,3-dione;6-methylsulfonyl-2-phenyl-1H-benzimidazole;(3Z)-1,5,7,7-tetramethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one;(3Z)-1,6,7,7-tetramethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one;(3Z)-1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one;1-(3,4,5-trimethylphenyl)ethanone
CID 158307100
6-(benzenesulfinyl)-2-methyl-1H-benzimidazole;6-(benzenesulfonyl)-2-methyl-1H-benzimidazole;2-methyl-1H-benzimidazole;(2-methyl-3H-benzimidazol-5-yl)-phenylmethanone;(2-methyl-3H-benzimidazol-5-yl)-thiophen-2-ylmethanone;2-methyl-6-propylsulfanyl-1H-benzimidazole;2-methyl-6-propylsulfinyl-1H-benzimidazole;2-methyl-6-propylsulfonyl-1H-benzimidazole
CID 160981629
2-[4-(1H-benzimidazol-2-yl)phenyl]-6-propan-2-ylsulfonyl-1H-benzimidazole;1-[4-(dimethylamino)phenyl]-2-methylpropan-1-one;ethane;1-[4-[(E)-5-methylhex-2-en-2-yl]phenyl]-3-(2,3,4,5,6-pentamethylphenyl)propane-1,3-dione;(E)-4-methyl-1-(2,3,4,5,6-pentamethylphenyl)pent-1-en-3-one;2-methyl-1-(2,3,4,5,6-pentamethylphenyl)propan-1-one;2-(2,3,4,5,6-pentamethylphenyl)-6-propan-2-yl-1H-benzimidazole;1-(2,3,4,5,6-pentamethylphenyl)-3-(4-propan-2-ylphenyl)propane-1,3-dione;2-(2,3,4,5,6-pentamethylphenyl)-6-propan-2-ylsulfonyl-1H-benzimidazole;5,6,7,8-tetramethyl-2-(2-methylpropyl)quinoxaline
CID 161030039
4-methylsulfonylbenzene-1,2-diamine;1-(sulfonylamino)dodecane;N,N,28-tridodecyl-15,33-dioxo-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-10-sulfonamide
CID 161489754
1-(4-tert-butylphenyl)-3-(4-methylphenyl)propane-1,3-dione;1-[4-(dimethylamino)phenyl]ethanone;ethane;6-methyl-2-phenyl-1H-benzimidazole;(E)-4-(4-methylphenyl)but-3-en-2-one;1-(4-methylphenyl)-3-[4-[(E)-pent-2-en-2-yl]phenyl]propane-1,3-dione;6-methylsulfonyl-2-phenyl-1H-benzimidazole;(3Z)-1,5,7,7-tetramethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one;(3Z)-1,6,7,7-tetramethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one;1-(3,4,5-trimethylphenyl)ethanone
CID 161671669
2-[2-[4-[3-[2-[2-[4-[2-[2-[2-(2,4-Dimethylphenyl)phenyl]-5-(methylcarbamoyl)benzimidazol-1-yl]ethyl]-2-methylphenyl]phenyl]-6-(methylcarbamoyl)imidazo[4,5-b]pyridin-3-yl]propyl]-2-methylphenyl]phenyl]-1-ethylbenzimidazole-5-sulfonic acid
CID 176978830

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-benzimidazol-2-yl)phenyl]-6-methylsulfonyl-1H-benzimidazole;1-(4-tert-butylphenyl)-3-(4-methylphenyl)propane-1,3-dione;1-[4-(dimethylamino)phenyl]ethanone;ethane;2-ethylquinoxaline;6-methyl-2-phenyl-1H-benzimidazole;(E)-4-(4-methylphenyl)but-3-en-2-one;1-(4-methylphenyl)-3-[4-[(E)-pent-2-en-2-yl]phenyl]propane-1,3-dione;6-methylsulfonyl-2-phenyl-1H-benzimidazole;1-(3,4,5-trimethylphenyl)ethanone?
The IUPAC name of 2-[4-(1H-benzimidazol-2-yl)phenyl]-6-methylsulfonyl-1H-benzimidazole;1-(4-tert-butylphenyl)-3-(4-methylphenyl)propane-1,3-dione;1-[4-(dimethylamino)phenyl]ethanone;ethane;2-ethylquinoxaline;6-methyl-2-phenyl-1H-benzimidazole;(E)-4-(4-methylphenyl)but-3-en-2-one;1-(4-methylphenyl)-3-[4-[(E)-pent-2-en-2-yl]phenyl]propane-1,3-dione;6-methylsulfonyl-2-phenyl-1H-benzimidazole;1-(3,4,5-trimethylphenyl)ethanone (CID 158697000) is 2-[4-(1H-benzimidazol-2-yl)phenyl]-6-methylsulfonyl-1H-benzimidazole;1-(4-tert-butylphenyl)-3-(4-methylphenyl)propane-1,3-dione;1-[4-(dimethylamino)phenyl]ethanone;ethane;2-ethylquinoxaline;6-methyl-2-phenyl-1H-benzimidazole;(E)-4-(4-methylphenyl)but-3-en-2-one;1-(4-methylphenyl)-3-[4-[(E)-pent-2-en-2-yl]phenyl]propane-1,3-dione;6-methylsulfonyl-2-phenyl-1H-benzimidazole;1-(3,4,5-trimethylphenyl)ethanone.
What is the SMILES notation for 2-[4-(1H-benzimidazol-2-yl)phenyl]-6-methylsulfonyl-1H-benzimidazole;1-(4-tert-butylphenyl)-3-(4-methylphenyl)propane-1,3-dione;1-[4-(dimethylamino)phenyl]ethanone;ethane;2-ethylquinoxaline;6-methyl-2-phenyl-1H-benzimidazole;(E)-4-(4-methylphenyl)but-3-en-2-one;1-(4-methylphenyl)-3-[4-[(E)-pent-2-en-2-yl]phenyl]propane-1,3-dione;6-methylsulfonyl-2-phenyl-1H-benzimidazole;1-(3,4,5-trimethylphenyl)ethanone?
The canonical SMILES for 2-[4-(1H-benzimidazol-2-yl)phenyl]-6-methylsulfonyl-1H-benzimidazole;1-(4-tert-butylphenyl)-3-(4-methylphenyl)propane-1,3-dione;1-[4-(dimethylamino)phenyl]ethanone;ethane;2-ethylquinoxaline;6-methyl-2-phenyl-1H-benzimidazole;(E)-4-(4-methylphenyl)but-3-en-2-one;1-(4-methylphenyl)-3-[4-[(E)-pent-2-en-2-yl]phenyl]propane-1,3-dione;6-methylsulfonyl-2-phenyl-1H-benzimidazole;1-(3,4,5-trimethylphenyl)ethanone is CC.CC.CC.CC(=O)/C=C/c1ccc(C)cc1.CC(=O)c1cc(C)c(C)c(C)c1.CC(=O)c1ccc(N(C)C)cc1.CC/C=C(\C)c1ccc(C(=O)CC(=O)c2ccc(C)cc2)cc1.CCc1cnc2ccccc2n1.CS(=O)(=O)c1ccc2nc(-c3ccc(-c4nc5ccccc5[nH]4)cc3)[nH]c2c1.CS(=O)(=O)c1ccc2nc(-c3ccccc3)[nH]c2c1.Cc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1.Cc1ccc2nc(-c3ccccc3)[nH]c2c1.
What is the InChIKey of 2-[4-(1H-benzimidazol-2-yl)phenyl]-6-methylsulfonyl-1H-benzimidazole;1-(4-tert-butylphenyl)-3-(4-methylphenyl)propane-1,3-dione;1-[4-(dimethylamino)phenyl]ethanone;ethane;2-ethylquinoxaline;6-methyl-2-phenyl-1H-benzimidazole;(E)-4-(4-methylphenyl)but-3-en-2-one;1-(4-methylphenyl)-3-[4-[(E)-pent-2-en-2-yl]phenyl]propane-1,3-dione;6-methylsulfonyl-2-phenyl-1H-benzimidazole;1-(3,4,5-trimethylphenyl)ethanone?
The InChIKey is IHBNIPPQFCYFQT-BSUSVJJXSA-N. The full InChI is InChI=1S/C21H16N4O2S.C21H22O2.C20H22O2.C14H12N2O2S.C14H12N2.C11H14O.C11H12O.C10H10N2.C10H13NO.3C2H6/c1-28(26,27)15-10-11-18-19(12-15)25-21(24-18)14-8-6-13(7-9-14)20-22-16-4-2-3-5-17(16)23-20;1-4-5-16(3)17-10-12-19(13-11-17)21(23)14-20(22)18-8-6-15(2)7-9-18;1-14-5-7-15(8-6-14)18(21)13-19(22)16-9-11-17(12-10-16)20(2,3)4;1-19(17,18)11-7-8-12-13(9-11)16-14(15-12)10-5-3-2-4-6-10;1-10-7-8-12-13(9-10)16-14(15-12)11-5-3-2-4-6-11;1-7-5-11(10(4)12)6-8(2)9(7)3;1-9-3-6-11(7-4-9)8-5-10(2)12;1-2-8-7-11-9-5-3-4-6-10(9)12-8;1-8(12)9-4-6-10(7-5-9)11(2)3;3*1-2/h2-12H,1H3,(H,22,23)(H,24,25);5-13H,4,14H2,1-3H3;5-12H,13H2,1-4H3;2-9H,1H3,(H,15,16);2-9H,1H3,(H,15,16);5-6H,1-4H3;3-8H,1-2H3;3-7H,2H2,1H3;4-7H,1-3H3;3*1-2H3/b;16-5+;;;;;8-5+;;;;;.
What are the key properties of 2-[4-(1H-benzimidazol-2-yl)phenyl]-6-methylsulfonyl-1H-benzimidazole;1-(4-tert-butylphenyl)-3-(4-methylphenyl)propane-1,3-dione;1-[4-(dimethylamino)phenyl]ethanone;ethane;2-ethylquinoxaline;6-methyl-2-phenyl-1H-benzimidazole;(E)-4-(4-methylphenyl)but-3-en-2-one;1-(4-methylphenyl)-3-[4-[(E)-pent-2-en-2-yl]phenyl]propane-1,3-dione;6-methylsulfonyl-2-phenyl-1H-benzimidazole;1-(3,4,5-trimethylphenyl)ethanone?
2-[4-(1H-benzimidazol-2-yl)phenyl]-6-methylsulfonyl-1H-benzimidazole;1-(4-tert-butylphenyl)-3-(4-methylphenyl)propane-1,3-dione;1-[4-(dimethylamino)phenyl]ethanone;ethane;2-ethylquinoxaline;6-methyl-2-phenyl-1H-benzimidazole;(E)-4-(4-methylphenyl)but-3-en-2-one;1-(4-methylphenyl)-3-[4-[(E)-pent-2-en-2-yl]phenyl]propane-1,3-dione;6-methylsulfonyl-2-phenyl-1H-benzimidazole;1-(3,4,5-trimethylphenyl)ethanone has a molecular weight of 2203.93 g/mol, XLogP of 33.00, 22 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-benzimidazol-2-yl)phenyl]-6-methylsulfonyl-1H-benzimidazole;1-(4-tert-butylphenyl)-3-(4-methylphenyl)propane-1,3-dione;1-[4-(dimethylamino)phenyl]ethanone;ethane;2-ethylquinoxaline;6-methyl-2-phenyl-1H-benzimidazole;(E)-4-(4-methylphenyl)but-3-en-2-one;1-(4-methylphenyl)-3-[4-[(E)-pent-2-en-2-yl]phenyl]propane-1,3-dione;6-methylsulfonyl-2-phenyl-1H-benzimidazole;1-(3,4,5-trimethylphenyl)ethanone is sourced from PubChem (CID 158697000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).