benzene;1H-benzimidazole;1-benzothiophene;cumene;N,N-dimethylmethanamine;ethane;fluoromethane;1H-indazole;isoquinoline;methanesulfonamide;N-methylacetamide;1-methylindole;2-methylpropane;N-methylprop-1-en-2-amine;1-methylpyrazole;1-methylpyrrole;1H-pyrazole;pentakis(pyridine);pyrimidine;thiophene;toluene;3,4,5-trimethyl-1,2-oxazole

C370H546F2N24O4S4 — CID 161413493

IUPACbenzene;1H-benzimidazole;1-benzothiophene;cumene;N,N-dimethylmethanamine;ethane;fluoromethane;1H-indazole;isoquinoline;methanesulfonamide;N-methylacetamide;1-methylindole;2-methylpropane;N-methylprop-1-en-2-amine;1-methylpyrazole;1-methylpyrrole;1H-pyrazole;pentakis(pyridine);pyrimidine;thiophene;toluene;3,4,5-trimethyl-1,2-oxazole
SMILESC=C(C)NC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)C.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CF.CF.CN(C)C.CNC(C)=O.CS(N)(=O)=O.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1noc(C)c1C.Cn1ccc2ccccc21.Cn1cccc1.Cn1cccn1.c1ccc2[nH]cnc2c1.c1ccc2[nH]ncc2c1.c1ccc2cnccc2c1.c1ccc2cnccc2c1.c1ccc2sccc2c1.c1ccccc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccsc1.c1ccsc1.c1cn[nH]c1.c1cncnc1
InChIInChI=1S/C9H9N.2C9H7N.20C9H12.C8H6S.2C7H6N2.3C7H8.C6H9NO.C6H6.C5H7N.5C5H5N.C4H6N2.C4H4N2.C4H9N.2C4H4S.C4H10.C3H4N2.C3H7NO.C3H9N.21C2H6.2CH3F.CH5NO2S/c1-10-7-6-8-4-2-3-5-9(8)10;2*1-2-4-9-7-10-6-5-8(9)3-1;20*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)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;3*1-7-5-3-2-4-6-7;1-4-5(2)7-8-6(4)3;1-2-4-6-5-3-1;1-6-4-2-3-5-6;5*1-2-4-6-5-3-1;1-6-4-2-3-5-6;1-2-5-4-6-3-1;1-4(2)5-3;2*1-2-4-5-3-1;1-4(2)3;1-2-4-5-3-1;1-3(5)4-2;1-4(2)3;23*1-2;1-5(2,3)4/h2-7H,1H3;2*1-7H;20*3-8H,1-2H3;1-6H;2*1-5H,(H,8,9);3*2-6H,1H3;1-3H3;1-6H;2-5H,1H3;5*1-5H;2-4H,1H3;1-4H;5H,1H2,2-3H3;2*1-4H;4H,1-3H3;1-3H,(H,4,5);1-2H3,(H,4,5);1-3H3;21*1-2H3;2*1H3;1H3,(H2,2,3,4)
InChIKeyVVTWTELNRMVOSS-UHFFFAOYSA-N
MW5560.87 g/mol
LogP113.34
Rot. Bonds21

About benzene;1H-benzimidazole;1-benzothiophene;cumene;N,N-dimethylmethanamine;ethane;fluoromethane;1H-indazole;isoquinoline;methanesulfonamide;N-methylacetamide;1-methylindole;2-methylpropane;N-methylprop-1-en-2-amine;1-methylpyrazole;1-methylpyrrole;1H-pyrazole;pentakis(pyridine);pyrimidine;thiophene;toluene;3,4,5-trimethyl-1,2-oxazole

benzene;1H-benzimidazole;1-benzothiophene;cumene;N,N-dimethylmethanamine;ethane;fluoromethane;1H-indazole;isoquinoline;methanesulfonamide;N-methylacetamide;1-methylindole;2-methylpropane;N-methylprop-1-en-2-amine;1-methylpyrazole;1-methylpyrrole;1H-pyrazole;pentakis(pyridine);pyrimidine;thiophene;toluene;3,4,5-trimethyl-1,2-oxazole (PubChem CID 161413493) has the molecular formula C370H546F2N24O4S4 and a molecular weight of 5560.87 g/mol. Its IUPAC name is benzene;1H-benzimidazole;1-benzothiophene;cumene;N,N-dimethylmethanamine;ethane;fluoromethane;1H-indazole;isoquinoline;methanesulfonamide;N-methylacetamide;1-methylindole;2-methylpropane;N-methylprop-1-en-2-amine;1-methylpyrazole;1-methylpyrrole;1H-pyrazole;pentakis(pyridine);pyrimidine;thiophene;toluene;3,4,5-trimethyl-1,2-oxazole.

Molecular Properties

Compound Namebenzene;1H-benzimidazole;1-benzothiophene;cumene;N,N-dimethylmethanamine;ethane;fluoromethane;1H-indazole;isoquinoline;methanesulfonamide;N-methylacetamide;1-methylindole;2-methylpropane;N-methylprop-1-en-2-amine;1-methylpyrazole;1-methylpyrrole;1H-pyrazole;pentakis(pyridine);pyrimidine;thiophene;toluene;3,4,5-trimethyl-1,2-oxazole
PubChem CID161413493
Molecular FormulaC370H546F2N24O4S4
Molecular Weight5560.87 g/mol
Exact Mass5556.21
IUPAC Namebenzene;1H-benzimidazole;1-benzothiophene;cumene;N,N-dimethylmethanamine;ethane;fluoromethane;1H-indazole;isoquinoline;methanesulfonamide;N-methylacetamide;1-methylindole;2-methylpropane;N-methylprop-1-en-2-amine;1-methylpyrazole;1-methylpyrrole;1H-pyrazole;pentakis(pyridine);pyrimidine;thiophene;toluene;3,4,5-trimethyl-1,2-oxazole
SMILESC=C(C)NC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)C.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CF.CF.CN(C)C.CNC(C)=O.CS(N)(=O)=O.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1noc(C)c1C.Cn1ccc2ccccc21.Cn1cccc1.Cn1cccn1.c1ccc2[nH]cnc2c1.c1ccc2[nH]ncc2c1.c1ccc2cnccc2c1.c1ccc2cnccc2c1.c1ccc2sccc2c1.c1ccccc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccsc1.c1ccsc1.c1cn[nH]c1.c1cncnc1
InChIInChI=1S/C9H9N.2C9H7N.20C9H12.C8H6S.2C7H6N2.3C7H8.C6H9NO.C6H6.C5H7N.5C5H5N.C4H6N2.C4H4N2.C4H9N.2C4H4S.C4H10.C3H4N2.C3H7NO.C3H9N.21C2H6.2CH3F.CH5NO2S/c1-10-7-6-8-4-2-3-5-9(8)10;2*1-2-4-9-7-10-6-5-8(9)3-1;20*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)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;3*1-7-5-3-2-4-6-7;1-4-5(2)7-8-6(4)3;1-2-4-6-5-3-1;1-6-4-2-3-5-6;5*1-2-4-6-5-3-1;1-6-4-2-3-5-6;1-2-5-4-6-3-1;1-4(2)5-3;2*1-2-4-5-3-1;1-4(2)3;1-2-4-5-3-1;1-3(5)4-2;1-4(2)3;23*1-2;1-5(2,3)4/h2-7H,1H3;2*1-7H;20*3-8H,1-2H3;1-6H;2*1-5H,(H,8,9);3*2-6H,1H3;1-3H3;1-6H;2-5H,1H3;5*1-5H;2-4H,1H3;1-4H;5H,1H2,2-3H3;2*1-4H;4H,1-3H3;1-3H,(H,4,5);1-2H3,(H,4,5);1-3H3;21*1-2H3;2*1H3;1H3,(H2,2,3,4)
InChIKeyVVTWTELNRMVOSS-UHFFFAOYSA-N
XLogP113.34
TPSA360.29 Ų
H-Bond Donors6
H-Bond Acceptors26
Rotatable Bonds21
Heavy Atoms404
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005560.87
LogP ≤ 5113.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1026

Analyze benzene;1H-benzimidazole;1-benzothiophene;cumene;N,N-dimethylmethanamine;ethane;fluoromethane;1H-indazole;isoquinoline;methanesulfonamide;N-methylacetamide;1-methylindole;2-methylpropane;N-methylprop-1-en-2-amine;1-methylpyrazole;1-methylpyrrole;1H-pyrazole;pentakis(pyridine);pyrimidine;thiophene;toluene;3,4,5-trimethyl-1,2-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzene;1H-benzimidazole;1-benzothiophene;cumene;N,N-dimethylmethanamine;ethane;fluoromethane;1H-indazole;isoquinoline;methanesulfonamide;N-methylacetamide;1-methylindole;2-methylpropane;N-methylprop-1-en-2-amine;1-methylpyrazole;1-methylpyrrole;1H-pyrazole;pentakis(pyridine);pyrimidine;thiophene;toluene;3,4,5-trimethyl-1,2-oxazole?
The IUPAC name of benzene;1H-benzimidazole;1-benzothiophene;cumene;N,N-dimethylmethanamine;ethane;fluoromethane;1H-indazole;isoquinoline;methanesulfonamide;N-methylacetamide;1-methylindole;2-methylpropane;N-methylprop-1-en-2-amine;1-methylpyrazole;1-methylpyrrole;1H-pyrazole;pentakis(pyridine);pyrimidine;thiophene;toluene;3,4,5-trimethyl-1,2-oxazole (CID 161413493) is benzene;1H-benzimidazole;1-benzothiophene;cumene;N,N-dimethylmethanamine;ethane;fluoromethane;1H-indazole;isoquinoline;methanesulfonamide;N-methylacetamide;1-methylindole;2-methylpropane;N-methylprop-1-en-2-amine;1-methylpyrazole;1-methylpyrrole;1H-pyrazole;pentakis(pyridine);pyrimidine;thiophene;toluene;3,4,5-trimethyl-1,2-oxazole.
What is the SMILES notation for benzene;1H-benzimidazole;1-benzothiophene;cumene;N,N-dimethylmethanamine;ethane;fluoromethane;1H-indazole;isoquinoline;methanesulfonamide;N-methylacetamide;1-methylindole;2-methylpropane;N-methylprop-1-en-2-amine;1-methylpyrazole;1-methylpyrrole;1H-pyrazole;pentakis(pyridine);pyrimidine;thiophene;toluene;3,4,5-trimethyl-1,2-oxazole?
The canonical SMILES for benzene;1H-benzimidazole;1-benzothiophene;cumene;N,N-dimethylmethanamine;ethane;fluoromethane;1H-indazole;isoquinoline;methanesulfonamide;N-methylacetamide;1-methylindole;2-methylpropane;N-methylprop-1-en-2-amine;1-methylpyrazole;1-methylpyrrole;1H-pyrazole;pentakis(pyridine);pyrimidine;thiophene;toluene;3,4,5-trimethyl-1,2-oxazole is C=C(C)NC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)C.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CF.CF.CN(C)C.CNC(C)=O.CS(N)(=O)=O.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1noc(C)c1C.Cn1ccc2ccccc21.Cn1cccc1.Cn1cccn1.c1ccc2[nH]cnc2c1.c1ccc2[nH]ncc2c1.c1ccc2cnccc2c1.c1ccc2cnccc2c1.c1ccc2sccc2c1.c1ccccc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccsc1.c1ccsc1.c1cn[nH]c1.c1cncnc1.
What is the InChIKey of benzene;1H-benzimidazole;1-benzothiophene;cumene;N,N-dimethylmethanamine;ethane;fluoromethane;1H-indazole;isoquinoline;methanesulfonamide;N-methylacetamide;1-methylindole;2-methylpropane;N-methylprop-1-en-2-amine;1-methylpyrazole;1-methylpyrrole;1H-pyrazole;pentakis(pyridine);pyrimidine;thiophene;toluene;3,4,5-trimethyl-1,2-oxazole?
The InChIKey is VVTWTELNRMVOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N.2C9H7N.20C9H12.C8H6S.2C7H6N2.3C7H8.C6H9NO.C6H6.C5H7N.5C5H5N.C4H6N2.C4H4N2.C4H9N.2C4H4S.C4H10.C3H4N2.C3H7NO.C3H9N.21C2H6.2CH3F.CH5NO2S/c1-10-7-6-8-4-2-3-5-9(8)10;2*1-2-4-9-7-10-6-5-8(9)3-1;20*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)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;3*1-7-5-3-2-4-6-7;1-4-5(2)7-8-6(4)3;1-2-4-6-5-3-1;1-6-4-2-3-5-6;5*1-2-4-6-5-3-1;1-6-4-2-3-5-6;1-2-5-4-6-3-1;1-4(2)5-3;2*1-2-4-5-3-1;1-4(2)3;1-2-4-5-3-1;1-3(5)4-2;1-4(2)3;23*1-2;1-5(2,3)4/h2-7H,1H3;2*1-7H;20*3-8H,1-2H3;1-6H;2*1-5H,(H,8,9);3*2-6H,1H3;1-3H3;1-6H;2-5H,1H3;5*1-5H;2-4H,1H3;1-4H;5H,1H2,2-3H3;2*1-4H;4H,1-3H3;1-3H,(H,4,5);1-2H3,(H,4,5);1-3H3;21*1-2H3;2*1H3;1H3,(H2,2,3,4).
What are the key properties of benzene;1H-benzimidazole;1-benzothiophene;cumene;N,N-dimethylmethanamine;ethane;fluoromethane;1H-indazole;isoquinoline;methanesulfonamide;N-methylacetamide;1-methylindole;2-methylpropane;N-methylprop-1-en-2-amine;1-methylpyrazole;1-methylpyrrole;1H-pyrazole;pentakis(pyridine);pyrimidine;thiophene;toluene;3,4,5-trimethyl-1,2-oxazole?
benzene;1H-benzimidazole;1-benzothiophene;cumene;N,N-dimethylmethanamine;ethane;fluoromethane;1H-indazole;isoquinoline;methanesulfonamide;N-methylacetamide;1-methylindole;2-methylpropane;N-methylprop-1-en-2-amine;1-methylpyrazole;1-methylpyrrole;1H-pyrazole;pentakis(pyridine);pyrimidine;thiophene;toluene;3,4,5-trimethyl-1,2-oxazole has a molecular weight of 5560.87 g/mol, XLogP of 113.34, 21 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;1H-benzimidazole;1-benzothiophene;cumene;N,N-dimethylmethanamine;ethane;fluoromethane;1H-indazole;isoquinoline;methanesulfonamide;N-methylacetamide;1-methylindole;2-methylpropane;N-methylprop-1-en-2-amine;1-methylpyrazole;1-methylpyrrole;1H-pyrazole;pentakis(pyridine);pyrimidine;thiophene;toluene;3,4,5-trimethyl-1,2-oxazole is sourced from PubChem (CID 161413493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).