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

C312H495F2N17O4S3 — CID 160536226

IUPAC1H-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
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.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.CNC(C)=O.CS(N)(=O)=O.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1noc(C)c1C.Cn1ccc2ccccc21.Cn1cccc1.Cn1cccn1.c1ccc2[nH]cnc2c1.c1ccc2[nH]ncc2c1.c1ccc2cnccc2c1.c1ccc2cnccc2c1.c1ccncc1.c1ccncc1.c1ccsc1.c1ccsc1.c1cn[nH]c1
InChIInChI=1S/C9H9N.2C9H7N.17C9H12.2C7H6N2.4C7H8.C6H9NO.C5H7N.2C5H5N.C4H6N2.2C4H4S.C3H4N2.C3H7NO.15C2H6.2CH3F.CH5NO2S.18CH4/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;17*1-8(2)9-6-4-3-5-7-9;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;4*1-7-5-3-2-4-6-7;1-4-5(2)7-8-6(4)3;1-6-4-2-3-5-6;2*1-2-4-6-5-3-1;1-6-4-2-3-5-6;3*1-2-4-5-3-1;1-3(5)4-2;17*1-2;1-5(2,3)4;;;;;;;;;;;;;;;;;;/h2-7H,1H3;2*1-7H;17*3-8H,1-2H3;2*1-5H,(H,8,9);4*2-6H,1H3;1-3H3;2-5H,1H3;2*1-5H;2-4H,1H3;2*1-4H;1-3H,(H,4,5);1-2H3,(H,4,5);15*1-2H3;2*1H3;1H3,(H2,2,3,4);18*1H4
InChIKeyQWERRAAOSHYZQX-UHFFFAOYSA-N
MW4682.70 g/mol
LogP101.31
Rot. Bonds17

About 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

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 (PubChem CID 160536226) has the molecular formula C312H495F2N17O4S3 and a molecular weight of 4682.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1H-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
PubChem CID160536226
Molecular FormulaC312H495F2N17O4S3
Molecular Weight4682.70 g/mol
Exact Mass4678.82
IUPAC Name1H-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
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.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.CNC(C)=O.CS(N)(=O)=O.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1noc(C)c1C.Cn1ccc2ccccc21.Cn1cccc1.Cn1cccn1.c1ccc2[nH]cnc2c1.c1ccc2[nH]ncc2c1.c1ccc2cnccc2c1.c1ccc2cnccc2c1.c1ccncc1.c1ccncc1.c1ccsc1.c1ccsc1.c1cn[nH]c1
InChIInChI=1S/C9H9N.2C9H7N.17C9H12.2C7H6N2.4C7H8.C6H9NO.C5H7N.2C5H5N.C4H6N2.2C4H4S.C3H4N2.C3H7NO.15C2H6.2CH3F.CH5NO2S.18CH4/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;17*1-8(2)9-6-4-3-5-7-9;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;4*1-7-5-3-2-4-6-7;1-4-5(2)7-8-6(4)3;1-6-4-2-3-5-6;2*1-2-4-6-5-3-1;1-6-4-2-3-5-6;3*1-2-4-5-3-1;1-3(5)4-2;17*1-2;1-5(2,3)4;;;;;;;;;;;;;;;;;;/h2-7H,1H3;2*1-7H;17*3-8H,1-2H3;2*1-5H,(H,8,9);4*2-6H,1H3;1-3H3;2-5H,1H3;2*1-5H;2-4H,1H3;2*1-4H;1-3H,(H,4,5);1-2H3,(H,4,5);15*1-2H3;2*1H3;1H3,(H2,2,3,4);18*1H4
InChIKeyQWERRAAOSHYZQX-UHFFFAOYSA-N
XLogP101.31
TPSA280.57 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms338
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004682.70
LogP ≤ 5101.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.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.CNC(C)=O.CS(N)(=O)=O.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1noc(C)c1C.Cn1ccc2ccccc21.Cn1cccc1.Cn1cccn1.c1ccc2[nH]cnc2c1.c1ccc2[nH]ncc2c1.c1ccc2cnccc2c1.c1ccc2cnccc2c1.c1ccncc1.c1ccncc1.c1ccsc1.c1ccsc1.c1cn[nH]c1.
What is the InChIKey of 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?
The InChIKey is QWERRAAOSHYZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N.2C9H7N.17C9H12.2C7H6N2.4C7H8.C6H9NO.C5H7N.2C5H5N.C4H6N2.2C4H4S.C3H4N2.C3H7NO.15C2H6.2CH3F.CH5NO2S.18CH4/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;17*1-8(2)9-6-4-3-5-7-9;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;4*1-7-5-3-2-4-6-7;1-4-5(2)7-8-6(4)3;1-6-4-2-3-5-6;2*1-2-4-6-5-3-1;1-6-4-2-3-5-6;3*1-2-4-5-3-1;1-3(5)4-2;17*1-2;1-5(2,3)4;;;;;;;;;;;;;;;;;;/h2-7H,1H3;2*1-7H;17*3-8H,1-2H3;2*1-5H,(H,8,9);4*2-6H,1H3;1-3H3;2-5H,1H3;2*1-5H;2-4H,1H3;2*1-4H;1-3H,(H,4,5);1-2H3,(H,4,5);15*1-2H3;2*1H3;1H3,(H2,2,3,4);18*1H4.
What are the key properties of 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?
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 has a molecular weight of 4682.70 g/mol, XLogP of 101.31, 17 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160536226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).