benzene;ethane;methoxymethane;2-methyl-5-(2-methyl-1,3-benzoxazol-5-yl)-1,3-benzoxazole;5-methyl-2-[4-(5-methyl-4-phenyl-1H-imidazol-3-ium-2-yl)phenyl]-4-phenyl-1H-imidazole;methylsulfonylmethane;tetrakis(propan-2-one);2,4,5-triphenyl-1H-imidazole

C97H117N8O9S+ — CID 158854279

IUPACbenzene;ethane;methoxymethane;2-methyl-5-(2-methyl-1,3-benzoxazol-5-yl)-1,3-benzoxazole;5-methyl-2-[4-(5-methyl-4-phenyl-1H-imidazol-3-ium-2-yl)phenyl]-4-phenyl-1H-imidazole;methylsulfonylmethane;tetrakis(propan-2-one);2,4,5-triphenyl-1H-imidazole
SMILESCC.CC.CC.CC(C)=O.CC(C)=O.CC(C)=O.CC(C)=O.COC.CS(C)(=O)=O.Cc1[nH]c(-c2ccc(-c3[nH]c(C)c(-c4ccccc4)[nH+]3)cc2)nc1-c1ccccc1.Cc1nc2cc(-c3ccc4oc(C)nc4c3)ccc2o1.c1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1.c1ccccc1.c1ccccc1
InChIInChI=1S/C26H22N4.C21H16N2.C16H12N2O2.2C6H6.4C3H6O.C2H6O2S.C2H6O.3C2H6/c1-17-23(19-9-5-3-6-10-19)29-25(27-17)21-13-15-22(16-14-21)26-28-18(2)24(30-26)20-11-7-4-8-12-20;1-4-10-16(11-5-1)19-20(17-12-6-2-7-13-17)23-21(22-19)18-14-8-3-9-15-18;1-9-17-13-7-11(3-5-15(13)19-9)12-4-6-16-14(8-12)18-10(2)20-16;2*1-2-4-6-5-3-1;4*1-3(2)4;1-5(2,3)4;1-3-2;3*1-2/h3-16H,1-2H3,(H,27,29)(H,28,30);1-15H,(H,22,23);3-8H,1-2H3;2*1-6H;4*1-2H3;1-2H3;1-2H3;3*1-2H3/p+1
InChIKeyNWHPAMXJAIESKD-UHFFFAOYSA-O
MW1571.12 g/mol
LogP24.26
Rot. Bonds8

About benzene;ethane;methoxymethane;2-methyl-5-(2-methyl-1,3-benzoxazol-5-yl)-1,3-benzoxazole;5-methyl-2-[4-(5-methyl-4-phenyl-1H-imidazol-3-ium-2-yl)phenyl]-4-phenyl-1H-imidazole;methylsulfonylmethane;tetrakis(propan-2-one);2,4,5-triphenyl-1H-imidazole

benzene;ethane;methoxymethane;2-methyl-5-(2-methyl-1,3-benzoxazol-5-yl)-1,3-benzoxazole;5-methyl-2-[4-(5-methyl-4-phenyl-1H-imidazol-3-ium-2-yl)phenyl]-4-phenyl-1H-imidazole;methylsulfonylmethane;tetrakis(propan-2-one);2,4,5-triphenyl-1H-imidazole (PubChem CID 158854279) has the molecular formula C97H117N8O9S+ and a molecular weight of 1571.12 g/mol. Its IUPAC name is benzene;ethane;methoxymethane;2-methyl-5-(2-methyl-1,3-benzoxazol-5-yl)-1,3-benzoxazole;5-methyl-2-[4-(5-methyl-4-phenyl-1H-imidazol-3-ium-2-yl)phenyl]-4-phenyl-1H-imidazole;methylsulfonylmethane;tetrakis(propan-2-one);2,4,5-triphenyl-1H-imidazole.

Molecular Properties

Compound Namebenzene;ethane;methoxymethane;2-methyl-5-(2-methyl-1,3-benzoxazol-5-yl)-1,3-benzoxazole;5-methyl-2-[4-(5-methyl-4-phenyl-1H-imidazol-3-ium-2-yl)phenyl]-4-phenyl-1H-imidazole;methylsulfonylmethane;tetrakis(propan-2-one);2,4,5-triphenyl-1H-imidazole
PubChem CID158854279
Molecular FormulaC97H117N8O9S+
Molecular Weight1571.12 g/mol
Exact Mass1569.87
IUPAC Namebenzene;ethane;methoxymethane;2-methyl-5-(2-methyl-1,3-benzoxazol-5-yl)-1,3-benzoxazole;5-methyl-2-[4-(5-methyl-4-phenyl-1H-imidazol-3-ium-2-yl)phenyl]-4-phenyl-1H-imidazole;methylsulfonylmethane;tetrakis(propan-2-one);2,4,5-triphenyl-1H-imidazole
SMILESCC.CC.CC.CC(C)=O.CC(C)=O.CC(C)=O.CC(C)=O.COC.CS(C)(=O)=O.Cc1[nH]c(-c2ccc(-c3[nH]c(C)c(-c4ccccc4)[nH+]3)cc2)nc1-c1ccccc1.Cc1nc2cc(-c3ccc4oc(C)nc4c3)ccc2o1.c1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1.c1ccccc1.c1ccccc1
InChIInChI=1S/C26H22N4.C21H16N2.C16H12N2O2.2C6H6.4C3H6O.C2H6O2S.C2H6O.3C2H6/c1-17-23(19-9-5-3-6-10-19)29-25(27-17)21-13-15-22(16-14-21)26-28-18(2)24(30-26)20-11-7-4-8-12-20;1-4-10-16(11-5-1)19-20(17-12-6-2-7-13-17)23-21(22-19)18-14-8-3-9-15-18;1-9-17-13-7-11(3-5-15(13)19-9)12-4-6-16-14(8-12)18-10(2)20-16;2*1-2-4-6-5-3-1;4*1-3(2)4;1-5(2,3)4;1-3-2;3*1-2/h3-16H,1-2H3,(H,27,29)(H,28,30);1-15H,(H,22,23);3-8H,1-2H3;2*1-6H;4*1-2H3;1-2H3;1-2H3;3*1-2H3/p+1
InChIKeyNWHPAMXJAIESKD-UHFFFAOYSA-O
XLogP24.26
TPSA251.00 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001571.12
LogP ≤ 524.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_A(19)', 'substructure': 'N/A'}

Analyze benzene;ethane;methoxymethane;2-methyl-5-(2-methyl-1,3-benzoxazol-5-yl)-1,3-benzoxazole;5-methyl-2-[4-(5-methyl-4-phenyl-1H-imidazol-3-ium-2-yl)phenyl]-4-phenyl-1H-imidazole;methylsulfonylmethane;tetrakis(propan-2-one);2,4,5-triphenyl-1H-imidazole with MolForge

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Related Compounds

methyl N-[(1S)-1-[(2S,4S)-2-[4-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]-4-methyl-pyrrolidin-2-yl]-1,3-benzoxazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methyl-pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 53482508
methyl N-[(1S)-1-[(2S,4S)-2-[5-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]-4-methyl-pyrrolidin-2-yl]-1H-benzimidazol-5-yl]phenyl]-1,3-benzoxazol-2-yl]-4-methyl-pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 53491521
methyl N-[(1S)-1-[(2S,4S)-2-[6-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]-4-methyl-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1,3-benzoxazol-2-yl]-4-methyl-pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 53491528
US10022387, Example 80
CID 122447555
US10022387, Example 60
CID 122447560
US11053243, Example 213
CID 67949560
N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-3-fluoro-2-methoxyphenyl]ethanesulfonamide;2,2,2-trifluoroacetic acid
CID 122447554
N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-fluorophenyl]ethanesulfinamide
CID 122495053
benzene;1,1'-biphenyl;ethane;(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)benzene;methane;methoxymethane;2-methyl-5-(2-methyl-1,3-benzoxazol-5-yl)-1,3-benzoxazole;5-methyl-2-[4-(5-methyl-4-phenyl-1H-imidazol-3-ium-2-yl)phenyl]-4-phenyl-1H-imidazol-3-ium;methylsulfanylmethane;methylsulfonylmethane;naphthalene;2-phenylbutan-2-ylbenzene;2-phenylpropan-2-ylbenzene;propane;pentakis(propan-2-one);2,4,5-triphenyl-1H-imidazole
CID 158047803
benzene;1,1'-biphenyl;ethane;(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)benzene;methane;methoxymethane;2-methyl-5-(2-methyl-1,3-benzoxazol-5-yl)-1,3-benzoxazole;5-methyl-2-[4-(5-methyl-4-phenyl-1H-imidazol-3-ium-2-yl)phenyl]-4-phenyl-1H-imidazole;methylsulfanylmethane;methylsulfonylmethane;2-phenylbutan-2-ylbenzene;2-phenylpropan-2-ylbenzene;propane;pentakis(propan-2-one);2,4,5-triphenyl-1H-imidazole
CID 158974666
benzene;benzylbenzene;1,1'-biphenyl;3,3-difluoropentane;1,1-diphenylethylbenzene;9,9-diphenylfluorene;ethane;(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)benzene;methane;methanethiol;2-methyl-5-(2-methyl-1,3-benzoxazol-5-yl)-1,3-benzoxazole;5-methyl-2-[4-(5-methyl-4-phenyl-1H-imidazol-3-ium-2-yl)phenyl]-4-phenyl-1H-imidazole;naphthalene;pentane;2-phenylbutan-2-ylbenzene;2-phenylpropan-2-ylbenzene;2,4,5-triphenyl-1H-imidazole
CID 159321143
benzene;1,1'-biphenyl;ethane;(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)benzene;methane;methoxymethane;2-methyl-5-(2-methyl-1,3-benzoxazol-5-yl)-1,3-benzoxazole;5-methyl-2-[4-(5-methyl-4-phenyl-1H-imidazol-3-ium-2-yl)phenyl]-4-phenyl-1H-imidazole;methylsulfonylmethane;2-phenylbutan-2-ylbenzene;2-phenylpropan-2-ylbenzene;propane;tetrakis(propan-2-one);toluene;2,4,5-triphenyl-1H-imidazole
CID 159825792

Frequently Asked Questions

What is the IUPAC name of benzene;ethane;methoxymethane;2-methyl-5-(2-methyl-1,3-benzoxazol-5-yl)-1,3-benzoxazole;5-methyl-2-[4-(5-methyl-4-phenyl-1H-imidazol-3-ium-2-yl)phenyl]-4-phenyl-1H-imidazole;methylsulfonylmethane;tetrakis(propan-2-one);2,4,5-triphenyl-1H-imidazole?
The IUPAC name of benzene;ethane;methoxymethane;2-methyl-5-(2-methyl-1,3-benzoxazol-5-yl)-1,3-benzoxazole;5-methyl-2-[4-(5-methyl-4-phenyl-1H-imidazol-3-ium-2-yl)phenyl]-4-phenyl-1H-imidazole;methylsulfonylmethane;tetrakis(propan-2-one);2,4,5-triphenyl-1H-imidazole (CID 158854279) is benzene;ethane;methoxymethane;2-methyl-5-(2-methyl-1,3-benzoxazol-5-yl)-1,3-benzoxazole;5-methyl-2-[4-(5-methyl-4-phenyl-1H-imidazol-3-ium-2-yl)phenyl]-4-phenyl-1H-imidazole;methylsulfonylmethane;tetrakis(propan-2-one);2,4,5-triphenyl-1H-imidazole.
What is the SMILES notation for benzene;ethane;methoxymethane;2-methyl-5-(2-methyl-1,3-benzoxazol-5-yl)-1,3-benzoxazole;5-methyl-2-[4-(5-methyl-4-phenyl-1H-imidazol-3-ium-2-yl)phenyl]-4-phenyl-1H-imidazole;methylsulfonylmethane;tetrakis(propan-2-one);2,4,5-triphenyl-1H-imidazole?
The canonical SMILES for benzene;ethane;methoxymethane;2-methyl-5-(2-methyl-1,3-benzoxazol-5-yl)-1,3-benzoxazole;5-methyl-2-[4-(5-methyl-4-phenyl-1H-imidazol-3-ium-2-yl)phenyl]-4-phenyl-1H-imidazole;methylsulfonylmethane;tetrakis(propan-2-one);2,4,5-triphenyl-1H-imidazole is CC.CC.CC.CC(C)=O.CC(C)=O.CC(C)=O.CC(C)=O.COC.CS(C)(=O)=O.Cc1[nH]c(-c2ccc(-c3[nH]c(C)c(-c4ccccc4)[nH+]3)cc2)nc1-c1ccccc1.Cc1nc2cc(-c3ccc4oc(C)nc4c3)ccc2o1.c1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1.c1ccccc1.c1ccccc1.
What is the InChIKey of benzene;ethane;methoxymethane;2-methyl-5-(2-methyl-1,3-benzoxazol-5-yl)-1,3-benzoxazole;5-methyl-2-[4-(5-methyl-4-phenyl-1H-imidazol-3-ium-2-yl)phenyl]-4-phenyl-1H-imidazole;methylsulfonylmethane;tetrakis(propan-2-one);2,4,5-triphenyl-1H-imidazole?
The InChIKey is NWHPAMXJAIESKD-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H22N4.C21H16N2.C16H12N2O2.2C6H6.4C3H6O.C2H6O2S.C2H6O.3C2H6/c1-17-23(19-9-5-3-6-10-19)29-25(27-17)21-13-15-22(16-14-21)26-28-18(2)24(30-26)20-11-7-4-8-12-20;1-4-10-16(11-5-1)19-20(17-12-6-2-7-13-17)23-21(22-19)18-14-8-3-9-15-18;1-9-17-13-7-11(3-5-15(13)19-9)12-4-6-16-14(8-12)18-10(2)20-16;2*1-2-4-6-5-3-1;4*1-3(2)4;1-5(2,3)4;1-3-2;3*1-2/h3-16H,1-2H3,(H,27,29)(H,28,30);1-15H,(H,22,23);3-8H,1-2H3;2*1-6H;4*1-2H3;1-2H3;1-2H3;3*1-2H3/p+1.
What are the key properties of benzene;ethane;methoxymethane;2-methyl-5-(2-methyl-1,3-benzoxazol-5-yl)-1,3-benzoxazole;5-methyl-2-[4-(5-methyl-4-phenyl-1H-imidazol-3-ium-2-yl)phenyl]-4-phenyl-1H-imidazole;methylsulfonylmethane;tetrakis(propan-2-one);2,4,5-triphenyl-1H-imidazole?
benzene;ethane;methoxymethane;2-methyl-5-(2-methyl-1,3-benzoxazol-5-yl)-1,3-benzoxazole;5-methyl-2-[4-(5-methyl-4-phenyl-1H-imidazol-3-ium-2-yl)phenyl]-4-phenyl-1H-imidazole;methylsulfonylmethane;tetrakis(propan-2-one);2,4,5-triphenyl-1H-imidazole has a molecular weight of 1571.12 g/mol, XLogP of 24.26, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;ethane;methoxymethane;2-methyl-5-(2-methyl-1,3-benzoxazol-5-yl)-1,3-benzoxazole;5-methyl-2-[4-(5-methyl-4-phenyl-1H-imidazol-3-ium-2-yl)phenyl]-4-phenyl-1H-imidazole;methylsulfonylmethane;tetrakis(propan-2-one);2,4,5-triphenyl-1H-imidazole is sourced from PubChem (CID 158854279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).