acetamide;butan-2-one;pentakis(tert-butylbenzene);2-tert-butyl-5-methylfuran;2-tert-butyl-5-methylthiophene;4-tert-butylpyridine;5-tert-butylpyrimidine;chloromethane;bis(2-methylpropane);bis(pyridine);toluene

C125H188Cl2N6O3S — CID 160877790

About acetamide;butan-2-one;pentakis(tert-butylbenzene);2-tert-butyl-5-methylfuran;2-tert-butyl-5-methylthiophene;4-tert-butylpyridine;5-tert-butylpyrimidine;chloromethane;bis(2-methylpropane);bis(pyridine);toluene

acetamide;butan-2-one;pentakis(tert-butylbenzene);2-tert-butyl-5-methylfuran;2-tert-butyl-5-methylthiophene;4-tert-butylpyridine;5-tert-butylpyrimidine;chloromethane;bis(2-methylpropane);bis(pyridine);toluene (PubChem CID 160877790) has the molecular formula C125H188Cl2N6O3S and a molecular weight of 1925.89 g/mol. Its IUPAC name is acetamide;butan-2-one;pentakis(tert-butylbenzene);2-tert-butyl-5-methylfuran;2-tert-butyl-5-methylthiophene;4-tert-butylpyridine;5-tert-butylpyrimidine;chloromethane;bis(2-methylpropane);bis(pyridine);toluene.

Molecular Properties

• Compound Name: acetamide;butan-2-one;pentakis(tert-butylbenzene);2-tert-butyl-5-methylfuran;2-tert-butyl-5-methylthiophene;4-tert-butylpyridine;5-tert-butylpyrimidine;chloromethane;bis(2-methylpropane);bis(pyridine);toluene
• PubChem CID: 160877790
• Molecular Formula: C125H188Cl2N6O3S
• Molecular Weight: 1925.89 g/mol
• Exact Mass: 1923.38
• IUPAC Name: acetamide;butan-2-one;pentakis(tert-butylbenzene);2-tert-butyl-5-methylfuran;2-tert-butyl-5-methylthiophene;4-tert-butylpyridine;5-tert-butylpyrimidine;chloromethane;bis(2-methylpropane);bis(pyridine);toluene
• SMILES: CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccncc1.CC(C)(C)c1cncnc1.CC(C)C.CC(C)C.CC(N)=O.CCC(C)=O.CCl.CCl.Cc1ccc(C(C)(C)C)o1.Cc1ccc(C(C)(C)C)s1.Cc1ccccc1.Cc1ccccc1.c1ccncc1.c1ccncc1
• InChI: InChI=1S/5C10H14.C9H13N.C9H14O.C9H14S.C8H12N2.2C7H8.2C5H5N.C4H8O.2C4H10.C2H5NO.2CH3Cl/c5*1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)8-4-6-10-7-5-8;2*1-7-5-6-8(10-7)9(2,3)4;1-8(2,3)7-4-9-6-10-5-7;2*1-7-5-3-2-4-6-7;2*1-2-4-6-5-3-1;1-3-4(2)5;2*1-4(2)3;1-2(3)4;2*1-2/h5*4-8H,1-3H3;4-7H,1-3H3;2*5-6H,1-4H3;4-6H,1-3H3;2*2-6H,1H3;2*1-5H;3H2,1-2H3;2*4H,1-3H3;1H3,(H2,3,4);2*1H3
• InChIKey: SMPYEARSZVNIRY-UHFFFAOYSA-N
• XLogP: 36.98
• TPSA: 137.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 1
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1925.89
LogP ≤ 5	36.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetamide;butan-2-one;pentakis(tert-butylbenzene);2-tert-butyl-5-methylfuran;2-tert-butyl-5-methylthiophene;4-tert-butylpyridine;5-tert-butylpyrimidine;chloromethane;bis(2-methylpropane);bis(pyridine);toluene?

The IUPAC name of acetamide;butan-2-one;pentakis(tert-butylbenzene);2-tert-butyl-5-methylfuran;2-tert-butyl-5-methylthiophene;4-tert-butylpyridine;5-tert-butylpyrimidine;chloromethane;bis(2-methylpropane);bis(pyridine);toluene (CID 160877790) is acetamide;butan-2-one;pentakis(tert-butylbenzene);2-tert-butyl-5-methylfuran;2-tert-butyl-5-methylthiophene;4-tert-butylpyridine;5-tert-butylpyrimidine;chloromethane;bis(2-methylpropane);bis(pyridine);toluene.

What is the SMILES notation for acetamide;butan-2-one;pentakis(tert-butylbenzene);2-tert-butyl-5-methylfuran;2-tert-butyl-5-methylthiophene;4-tert-butylpyridine;5-tert-butylpyrimidine;chloromethane;bis(2-methylpropane);bis(pyridine);toluene?

The canonical SMILES for acetamide;butan-2-one;pentakis(tert-butylbenzene);2-tert-butyl-5-methylfuran;2-tert-butyl-5-methylthiophene;4-tert-butylpyridine;5-tert-butylpyrimidine;chloromethane;bis(2-methylpropane);bis(pyridine);toluene is CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccncc1.CC(C)(C)c1cncnc1.CC(C)C.CC(C)C.CC(N)=O.CCC(C)=O.CCl.CCl.Cc1ccc(C(C)(C)C)o1.Cc1ccc(C(C)(C)C)s1.Cc1ccccc1.Cc1ccccc1.c1ccncc1.c1ccncc1.

What is the InChIKey of acetamide;butan-2-one;pentakis(tert-butylbenzene);2-tert-butyl-5-methylfuran;2-tert-butyl-5-methylthiophene;4-tert-butylpyridine;5-tert-butylpyrimidine;chloromethane;bis(2-methylpropane);bis(pyridine);toluene?

The InChIKey is SMPYEARSZVNIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/5C10H14.C9H13N.C9H14O.C9H14S.C8H12N2.2C7H8.2C5H5N.C4H8O.2C4H10.C2H5NO.2CH3Cl/c5*1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)8-4-6-10-7-5-8;2*1-7-5-6-8(10-7)9(2,3)4;1-8(2,3)7-4-9-6-10-5-7;2*1-7-5-3-2-4-6-7;2*1-2-4-6-5-3-1;1-3-4(2)5;2*1-4(2)3;1-2(3)4;2*1-2/h5*4-8H,1-3H3;4-7H,1-3H3;2*5-6H,1-4H3;4-6H,1-3H3;2*2-6H,1H3;2*1-5H;3H2,1-2H3;2*4H,1-3H3;1H3,(H2,3,4);2*1H3.

What are the key properties of acetamide;butan-2-one;pentakis(tert-butylbenzene);2-tert-butyl-5-methylfuran;2-tert-butyl-5-methylthiophene;4-tert-butylpyridine;5-tert-butylpyrimidine;chloromethane;bis(2-methylpropane);bis(pyridine);toluene?

acetamide;butan-2-one;pentakis(tert-butylbenzene);2-tert-butyl-5-methylfuran;2-tert-butyl-5-methylthiophene;4-tert-butylpyridine;5-tert-butylpyrimidine;chloromethane;bis(2-methylpropane);bis(pyridine);toluene has a molecular weight of 1925.89 g/mol, XLogP of 36.98, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for acetamide;butan-2-one;pentakis(tert-butylbenzene);2-tert-butyl-5-methylfuran;2-tert-butyl-5-methylthiophene;4-tert-butylpyridine;5-tert-butylpyrimidine;chloromethane;bis(2-methylpropane);bis(pyridine);toluene is sourced from PubChem (CID 160877790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).