benzene;1-benzothiophene;cumene;N,N-dimethylmethanamine;ethane;fluoromethane;1H-indazole;isoquinoline;methanol;methoxymethane;tris(N-methylacetamide);1-methylindole;nonadecakis(2-methylpropane);1-methylpyrazole;methylsulfonylmethane;heptakis(pyridine);pyrimidine;thiophene;toluene;3,4,5-trimethyl-1,2-oxazole

C335H554F2N20O8S21 — CID 161417450

IUPACbenzene;1-benzothiophene;cumene;N,N-dimethylmethanamine;ethane;fluoromethane;1H-indazole;isoquinoline;methanol;methoxymethane;tris(N-methylacetamide);1-methylindole;nonadecakis(2-methylpropane);1-methylpyrazole;methylsulfonylmethane;heptakis(pyridine);pyrimidine;thiophene;toluene;3,4,5-trimethyl-1,2-oxazole
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)c1ccccc1.CF.CF.CN(C)C.CNC(C)=O.CNC(C)=O.CNC(C)=O.CO.COC.CS(C)(=O)=O.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1noc(C)c1C.Cn1ccc2ccccc21.Cn1cccn1.c1ccc2[nH]ncc2c1.c1ccc2cnccc2c1.c1ccc2sccc2c1.c1ccccc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1cncnc1
InChIInChI=1S/C9H9N.C9H7N.C9H12.C8H6S.C7H6N2.5C7H8.C6H9NO.C6H6.7C5H5N.C4H6N2.C4H4N2.19C4H4S.19C4H10.3C3H7NO.C3H9N.C2H6O2S.C2H6O.16C2H6.2CH3F.CH4O/c1-10-7-6-8-4-2-3-5-9(8)10;1-2-4-9-7-10-6-5-8(9)3-1;1-8(2)9-6-4-3-5-7-9;1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)5-8-9-7;5*1-7-5-3-2-4-6-7;1-4-5(2)7-8-6(4)3;8*1-2-4-6-5-3-1;1-6-4-2-3-5-6;1-2-5-4-6-3-1;19*1-2-4-5-3-1;19*1-4(2)3;3*1-3(5)4-2;1-4(2)3;1-5(2,3)4;1-3-2;19*1-2/h2-7H,1H3;1-7H;3-8H,1-2H3;1-6H;1-5H,(H,8,9);5*2-6H,1H3;1-3H3;1-6H;7*1-5H;2-4H,1H3;1-4H;19*1-4H;19*4H,1-3H3;3*1-2H3,(H,4,5);1-3H3;1-2H3;1-2H3;16*1-2H3;2*1H3;2H,1H3
InChIKeyVWGRVZPEFKOKDI-UHFFFAOYSA-N
MW5701.65 g/mol
LogP114.77
Rot. Bonds1

About benzene;1-benzothiophene;cumene;N,N-dimethylmethanamine;ethane;fluoromethane;1H-indazole;isoquinoline;methanol;methoxymethane;tris(N-methylacetamide);1-methylindole;nonadecakis(2-methylpropane);1-methylpyrazole;methylsulfonylmethane;heptakis(pyridine);pyrimidine;thiophene;toluene;3,4,5-trimethyl-1,2-oxazole

benzene;1-benzothiophene;cumene;N,N-dimethylmethanamine;ethane;fluoromethane;1H-indazole;isoquinoline;methanol;methoxymethane;tris(N-methylacetamide);1-methylindole;nonadecakis(2-methylpropane);1-methylpyrazole;methylsulfonylmethane;heptakis(pyridine);pyrimidine;thiophene;toluene;3,4,5-trimethyl-1,2-oxazole (PubChem CID 161417450) has the molecular formula C335H554F2N20O8S21 and a molecular weight of 5701.65 g/mol. Its IUPAC name is benzene;1-benzothiophene;cumene;N,N-dimethylmethanamine;ethane;fluoromethane;1H-indazole;isoquinoline;methanol;methoxymethane;tris(N-methylacetamide);1-methylindole;nonadecakis(2-methylpropane);1-methylpyrazole;methylsulfonylmethane;heptakis(pyridine);pyrimidine;thiophene;toluene;3,4,5-trimethyl-1,2-oxazole.

Molecular Properties

Compound Namebenzene;1-benzothiophene;cumene;N,N-dimethylmethanamine;ethane;fluoromethane;1H-indazole;isoquinoline;methanol;methoxymethane;tris(N-methylacetamide);1-methylindole;nonadecakis(2-methylpropane);1-methylpyrazole;methylsulfonylmethane;heptakis(pyridine);pyrimidine;thiophene;toluene;3,4,5-trimethyl-1,2-oxazole
PubChem CID161417450
Molecular FormulaC335H554F2N20O8S21
Molecular Weight5701.65 g/mol
Exact Mass5695.77
IUPAC Namebenzene;1-benzothiophene;cumene;N,N-dimethylmethanamine;ethane;fluoromethane;1H-indazole;isoquinoline;methanol;methoxymethane;tris(N-methylacetamide);1-methylindole;nonadecakis(2-methylpropane);1-methylpyrazole;methylsulfonylmethane;heptakis(pyridine);pyrimidine;thiophene;toluene;3,4,5-trimethyl-1,2-oxazole
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)c1ccccc1.CF.CF.CN(C)C.CNC(C)=O.CNC(C)=O.CNC(C)=O.CO.COC.CS(C)(=O)=O.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1noc(C)c1C.Cn1ccc2ccccc21.Cn1cccn1.c1ccc2[nH]ncc2c1.c1ccc2cnccc2c1.c1ccc2sccc2c1.c1ccccc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1cncnc1
InChIInChI=1S/C9H9N.C9H7N.C9H12.C8H6S.C7H6N2.5C7H8.C6H9NO.C6H6.7C5H5N.C4H6N2.C4H4N2.19C4H4S.19C4H10.3C3H7NO.C3H9N.C2H6O2S.C2H6O.16C2H6.2CH3F.CH4O/c1-10-7-6-8-4-2-3-5-9(8)10;1-2-4-9-7-10-6-5-8(9)3-1;1-8(2)9-6-4-3-5-7-9;1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)5-8-9-7;5*1-7-5-3-2-4-6-7;1-4-5(2)7-8-6(4)3;8*1-2-4-6-5-3-1;1-6-4-2-3-5-6;1-2-5-4-6-3-1;19*1-2-4-5-3-1;19*1-4(2)3;3*1-3(5)4-2;1-4(2)3;1-5(2,3)4;1-3-2;19*1-2/h2-7H,1H3;1-7H;3-8H,1-2H3;1-6H;1-5H,(H,8,9);5*2-6H,1H3;1-3H3;1-6H;7*1-5H;2-4H,1H3;1-4H;19*1-4H;19*4H,1-3H3;3*1-2H3,(H,4,5);1-3H3;1-2H3;1-2H3;16*1-2H3;2*1H3;2H,1H3
InChIKeyVWGRVZPEFKOKDI-UHFFFAOYSA-N
XLogP114.77
TPSA360.50 Ų
H-Bond Donors5
H-Bond Acceptors44
Rotatable Bonds1
Heavy Atoms386
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005701.65
LogP ≤ 5114.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1044

Analyze benzene;1-benzothiophene;cumene;N,N-dimethylmethanamine;ethane;fluoromethane;1H-indazole;isoquinoline;methanol;methoxymethane;tris(N-methylacetamide);1-methylindole;nonadecakis(2-methylpropane);1-methylpyrazole;methylsulfonylmethane;heptakis(pyridine);pyrimidine;thiophene;toluene;3,4,5-trimethyl-1,2-oxazole with MolForge

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Related Compounds

benzene;1-benzothiophene;cumene;N,N-dimethylmethanamine;ethane;fluoromethane;isoquinoline;tris(N-methylacetamide);heptakis(2-methylpropane);1-methylpyrazole;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;pentakis(pyridine);thiophene;toluene;3,4,5-trimethyl-1,2-oxazole
CID 157341601
benzene;cumene;ethane;fluoromethane;methanesulfonamide;bis(N-methylacetamide);1-methylindole;tetrakis(2-methylpropane);1-methylpyrazole;1-methylpyrrole;1H-pyrazole;tetrakis(pyridine);thiophene;toluene;bis(3,4,5-trimethyl-1,2-oxazole)
CID 157360648
benzene;1H-benzimidazole;cumene;N,N-dimethylpyrimidin-2-amine;ethane;fluoromethane;1H-indazole;isoquinoline;methane;methanesulfonamide;N-methylacetamide;bis(1-methylindole);heptakis(2-methylpropane);N-methylprop-1-en-2-amine;1-methylpyrazole;1-methylpyrrole;naphthalene;1H-pyrazole;nonakis(pyridine);toluene;3,4,5-trimethyl-1,2-oxazole
CID 157464945
N,N-dimethylmethanamine;ethane;fluoromethane;isoquinoline;methanol;methoxymethane;N-methylacetamide;5-methyl-1H-indazole;1-methylindole;pentadecakis(2-methylpropane);1-methylpyrazole;methylsulfonylmethane;tetrakis(pyridine);pyrimidine;thiophene;toluene
CID 157678188
benzene;1H-benzimidazole;cumene;ethane;1H-indazole;isoquinoline;methanesulfonamide;bis(N-methylacetamide);1-methylpyrrole;1H-pyrazole;pyridine;toluene;3,4,5-trimethyl-1,2-oxazole
CID 157705742
N,N-dimethylmethanamine;ethane;fluoromethane;isoquinoline;methane;methanol;methoxymethane;bis(N-methylacetamide);5-methyl-1H-indazole;1-methylindole;hexadecakis(2-methylpropane);1-methylpyrazole;methylsulfonylmethane;pentakis(pyridine);pyrimidine;thiophene;toluene
CID 158000391
1-benzothiophene;N,N-dimethylmethanamine;ethane;fluoromethane;1H-indazole;isoquinoline;methanol;methoxymethane;bis(N-methylacetamide);1-methylindole;pentadecakis(2-methylpropane);1-methylpyrazole;methylsulfonylmethane;pentakis(pyridine);pyrimidine;thiophene;toluene
CID 158335346
N,N-dimethylmethanamine;ethane;fluoromethane;1H-indazole;isoquinoline;methanol;methoxymethane;N-methylacetamide;1-methylindole;pentadecakis(2-methylpropane);1-methylpyrazole;methylsulfonylmethane;tetrakis(pyridine);pyrimidine;thiophene;toluene
CID 159020226
benzene;1-benzothiophene;N,N-dimethylmethanamine;ethane;fluoromethane;1H-indazole;isoquinoline;methanol;methoxymethane;tris(N-methylacetamide);1-methylindole;octadecakis(2-methylpropane);1-methylpyrazole;methylsulfonylmethane;pentakis(pyridine);pyrimidine;thiophene;toluene
CID 159110859
N,N-dimethylmethanamine;ethane;fluoromethane;1H-indazole;isoquinoline;methane;methanol;methoxymethane;bis(N-methylacetamide);1-methylindole;hexadecakis(2-methylpropane);1-methylpyrazole;methylsulfonylmethane;pentakis(pyridine);pyrimidine;thiophene;toluene
CID 159417619
1H-benzimidazole;cumene;ethane;fluoromethane;1H-indazole;isoquinoline;methane;methanesulfonamide;N-methylacetamide;1-methylindole;1-methylpyrazole;1-methylpyrrole;1H-pyrazole;bis(pyridine);thiophene;toluene;3,4,5-trimethyl-1,2-oxazole
CID 160536226
1H-benzimidazole;cumene;ethane;1H-indazole;isoquinoline;methanesulfonamide;bis(N-methylacetamide);1-methylindole;2-methylpropane;1-methylpyrrole;1H-pyrazole;tetrakis(pyridine);toluene;3,4,5-trimethyl-1,2-oxazole
CID 160638143

Frequently Asked Questions

What is the IUPAC name of benzene;1-benzothiophene;cumene;N,N-dimethylmethanamine;ethane;fluoromethane;1H-indazole;isoquinoline;methanol;methoxymethane;tris(N-methylacetamide);1-methylindole;nonadecakis(2-methylpropane);1-methylpyrazole;methylsulfonylmethane;heptakis(pyridine);pyrimidine;thiophene;toluene;3,4,5-trimethyl-1,2-oxazole?
The IUPAC name of benzene;1-benzothiophene;cumene;N,N-dimethylmethanamine;ethane;fluoromethane;1H-indazole;isoquinoline;methanol;methoxymethane;tris(N-methylacetamide);1-methylindole;nonadecakis(2-methylpropane);1-methylpyrazole;methylsulfonylmethane;heptakis(pyridine);pyrimidine;thiophene;toluene;3,4,5-trimethyl-1,2-oxazole (CID 161417450) is benzene;1-benzothiophene;cumene;N,N-dimethylmethanamine;ethane;fluoromethane;1H-indazole;isoquinoline;methanol;methoxymethane;tris(N-methylacetamide);1-methylindole;nonadecakis(2-methylpropane);1-methylpyrazole;methylsulfonylmethane;heptakis(pyridine);pyrimidine;thiophene;toluene;3,4,5-trimethyl-1,2-oxazole.
What is the SMILES notation for benzene;1-benzothiophene;cumene;N,N-dimethylmethanamine;ethane;fluoromethane;1H-indazole;isoquinoline;methanol;methoxymethane;tris(N-methylacetamide);1-methylindole;nonadecakis(2-methylpropane);1-methylpyrazole;methylsulfonylmethane;heptakis(pyridine);pyrimidine;thiophene;toluene;3,4,5-trimethyl-1,2-oxazole?
The canonical SMILES for benzene;1-benzothiophene;cumene;N,N-dimethylmethanamine;ethane;fluoromethane;1H-indazole;isoquinoline;methanol;methoxymethane;tris(N-methylacetamide);1-methylindole;nonadecakis(2-methylpropane);1-methylpyrazole;methylsulfonylmethane;heptakis(pyridine);pyrimidine;thiophene;toluene;3,4,5-trimethyl-1,2-oxazole is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)c1ccccc1.CF.CF.CN(C)C.CNC(C)=O.CNC(C)=O.CNC(C)=O.CO.COC.CS(C)(=O)=O.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1noc(C)c1C.Cn1ccc2ccccc21.Cn1cccn1.c1ccc2[nH]ncc2c1.c1ccc2cnccc2c1.c1ccc2sccc2c1.c1ccccc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1ccsc1.c1cncnc1.
What is the InChIKey of benzene;1-benzothiophene;cumene;N,N-dimethylmethanamine;ethane;fluoromethane;1H-indazole;isoquinoline;methanol;methoxymethane;tris(N-methylacetamide);1-methylindole;nonadecakis(2-methylpropane);1-methylpyrazole;methylsulfonylmethane;heptakis(pyridine);pyrimidine;thiophene;toluene;3,4,5-trimethyl-1,2-oxazole?
The InChIKey is VWGRVZPEFKOKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N.C9H7N.C9H12.C8H6S.C7H6N2.5C7H8.C6H9NO.C6H6.7C5H5N.C4H6N2.C4H4N2.19C4H4S.19C4H10.3C3H7NO.C3H9N.C2H6O2S.C2H6O.16C2H6.2CH3F.CH4O/c1-10-7-6-8-4-2-3-5-9(8)10;1-2-4-9-7-10-6-5-8(9)3-1;1-8(2)9-6-4-3-5-7-9;1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)5-8-9-7;5*1-7-5-3-2-4-6-7;1-4-5(2)7-8-6(4)3;8*1-2-4-6-5-3-1;1-6-4-2-3-5-6;1-2-5-4-6-3-1;19*1-2-4-5-3-1;19*1-4(2)3;3*1-3(5)4-2;1-4(2)3;1-5(2,3)4;1-3-2;19*1-2/h2-7H,1H3;1-7H;3-8H,1-2H3;1-6H;1-5H,(H,8,9);5*2-6H,1H3;1-3H3;1-6H;7*1-5H;2-4H,1H3;1-4H;19*1-4H;19*4H,1-3H3;3*1-2H3,(H,4,5);1-3H3;1-2H3;1-2H3;16*1-2H3;2*1H3;2H,1H3.
What are the key properties of benzene;1-benzothiophene;cumene;N,N-dimethylmethanamine;ethane;fluoromethane;1H-indazole;isoquinoline;methanol;methoxymethane;tris(N-methylacetamide);1-methylindole;nonadecakis(2-methylpropane);1-methylpyrazole;methylsulfonylmethane;heptakis(pyridine);pyrimidine;thiophene;toluene;3,4,5-trimethyl-1,2-oxazole?
benzene;1-benzothiophene;cumene;N,N-dimethylmethanamine;ethane;fluoromethane;1H-indazole;isoquinoline;methanol;methoxymethane;tris(N-methylacetamide);1-methylindole;nonadecakis(2-methylpropane);1-methylpyrazole;methylsulfonylmethane;heptakis(pyridine);pyrimidine;thiophene;toluene;3,4,5-trimethyl-1,2-oxazole has a molecular weight of 5701.65 g/mol, XLogP of 114.77, 1 rotatable bonds, 5 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;1-benzothiophene;cumene;N,N-dimethylmethanamine;ethane;fluoromethane;1H-indazole;isoquinoline;methanol;methoxymethane;tris(N-methylacetamide);1-methylindole;nonadecakis(2-methylpropane);1-methylpyrazole;methylsulfonylmethane;heptakis(pyridine);pyrimidine;thiophene;toluene;3,4,5-trimethyl-1,2-oxazole is sourced from PubChem (CID 161417450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).