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

C295H493F2N17O7S21 — CID 159110859

IUPACbenzene;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
SMILESCC.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.CF.CF.CN(C)C.CNC(C)=O.CNC(C)=O.CNC(C)=O.CO.COC.CS(C)(=O)=O.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cn1ccc2ccccc21.Cn1cccn1.c1ccc2[nH]ncc2c1.c1ccc2cnccc2c1.c1ccc2sccc2c1.c1ccccc1.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.C8H6S.C7H6N2.4C7H8.C6H6.5C5H5N.C4H6N2.C4H4N2.19C4H4S.18C4H10.3C3H7NO.C3H9N.C2H6O2S.C2H6O.14C2H6.2CH3F.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;1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)5-8-9-7;4*1-7-5-3-2-4-6-7;6*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;18*1-4(2)3;3*1-3(5)4-2;1-4(2)3;1-5(2,3)4;1-3-2;17*1-2/h2-7H,1H3;1-7H;1-6H;1-5H,(H,8,9);4*2-6H,1H3;1-6H;5*1-5H;2-4H,1H3;1-4H;19*1-4H;18*4H,1-3H3;3*1-2H3,(H,4,5);1-3H3;1-2H3;1-2H3;14*1-2H3;2*1H3;2H,1H3
InChIKeyKELWAAYPJCLUHS-UHFFFAOYSA-N
MW5101.70 g/mol
LogP102.49
Rot. Bonds

About 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

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 (PubChem CID 159110859) has the molecular formula C295H493F2N17O7S21 and a molecular weight of 5101.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzene;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
PubChem CID159110859
Molecular FormulaC295H493F2N17O7S21
Molecular Weight5101.70 g/mol
Exact Mass5096.28
IUPAC Namebenzene;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
SMILESCC.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.CF.CF.CN(C)C.CNC(C)=O.CNC(C)=O.CNC(C)=O.CO.COC.CS(C)(=O)=O.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cn1ccc2ccccc21.Cn1cccn1.c1ccc2[nH]ncc2c1.c1ccc2cnccc2c1.c1ccc2sccc2c1.c1ccccc1.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.C8H6S.C7H6N2.4C7H8.C6H6.5C5H5N.C4H6N2.C4H4N2.19C4H4S.18C4H10.3C3H7NO.C3H9N.C2H6O2S.C2H6O.14C2H6.2CH3F.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;1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)5-8-9-7;4*1-7-5-3-2-4-6-7;6*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;18*1-4(2)3;3*1-3(5)4-2;1-4(2)3;1-5(2,3)4;1-3-2;17*1-2/h2-7H,1H3;1-7H;1-6H;1-5H,(H,8,9);4*2-6H,1H3;1-6H;5*1-5H;2-4H,1H3;1-4H;19*1-4H;18*4H,1-3H3;3*1-2H3,(H,4,5);1-3H3;1-2H3;1-2H3;14*1-2H3;2*1H3;2H,1H3
InChIKeyKELWAAYPJCLUHS-UHFFFAOYSA-N
XLogP102.49
TPSA308.69 Ų
H-Bond Donors5
H-Bond Acceptors40
Rotatable Bonds
Heavy Atoms342
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005101.70
LogP ≤ 5102.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1040

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is 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.CF.CF.CN(C)C.CNC(C)=O.CNC(C)=O.CNC(C)=O.CO.COC.CS(C)(=O)=O.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cn1ccc2ccccc21.Cn1cccn1.c1ccc2[nH]ncc2c1.c1ccc2cnccc2c1.c1ccc2sccc2c1.c1ccccc1.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;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?
The InChIKey is KELWAAYPJCLUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N.C9H7N.C8H6S.C7H6N2.4C7H8.C6H6.5C5H5N.C4H6N2.C4H4N2.19C4H4S.18C4H10.3C3H7NO.C3H9N.C2H6O2S.C2H6O.14C2H6.2CH3F.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;1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)5-8-9-7;4*1-7-5-3-2-4-6-7;6*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;18*1-4(2)3;3*1-3(5)4-2;1-4(2)3;1-5(2,3)4;1-3-2;17*1-2/h2-7H,1H3;1-7H;1-6H;1-5H,(H,8,9);4*2-6H,1H3;1-6H;5*1-5H;2-4H,1H3;1-4H;19*1-4H;18*4H,1-3H3;3*1-2H3,(H,4,5);1-3H3;1-2H3;1-2H3;14*1-2H3;2*1H3;2H,1H3.
What are the key properties of 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?
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 has a molecular weight of 5101.70 g/mol, XLogP of 102.49, 0 rotatable bonds, 5 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159110859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).