acetamide;butan-2-one;pentakis(tert-butylbenzene);1-tert-butylcyclohexene;2-tert-butyl-5-methylfuran;2-tert-butyl-5-methylthiophene;(E)-4-tert-butyloct-4-ene;tris(3-tert-butylpyridine);tris(4-tert-butylpyridine);5-tert-butylpyrimidine;chloromethane;toluene

C182H276Cl3N9O3S — CID 161341638

IUPACacetamide;butan-2-one;pentakis(tert-butylbenzene);1-tert-butylcyclohexene;2-tert-butyl-5-methylfuran;2-tert-butyl-5-methylthiophene;(E)-4-tert-butyloct-4-ene;tris(3-tert-butylpyridine);tris(4-tert-butylpyridine);5-tert-butylpyrimidine;chloromethane;toluene
SMILESCC(C)(C)C1=CCCCC1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1cccnc1.CC(C)(C)c1cccnc1.CC(C)(C)c1cccnc1.CC(C)(C)c1ccncc1.CC(C)(C)c1ccncc1.CC(C)(C)c1ccncc1.CC(C)(C)c1cncnc1.CC(N)=O.CCC(C)=O.CCC/C=C(\CCC)C(C)(C)C.CCl.CCl.CCl.Cc1ccc(C(C)(C)C)o1.Cc1ccc(C(C)(C)C)s1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1
InChIInChI=1S/C12H24.C10H18.5C10H14.6C9H13N.C9H14O.C9H14S.C8H12N2.3C7H8.C4H8O.C2H5NO.3CH3Cl/c1-6-8-10-11(9-7-2)12(3,4)5;6*1-10(2,3)9-7-5-4-6-8-9;3*1-9(2,3)8-4-6-10-7-5-8;3*1-9(2,3)8-5-4-6-10-7-8;2*1-7-5-6-8(10-7)9(2,3)4;1-8(2,3)7-4-9-6-10-5-7;3*1-7-5-3-2-4-6-7;1-3-4(2)5;1-2(3)4;3*1-2/h10H,6-9H2,1-5H3;7H,4-6,8H2,1-3H3;5*4-8H,1-3H3;6*4-7H,1-3H3;2*5-6H,1-4H3;4-6H,1-3H3;3*2-6H,1H3;3H2,1-2H3;1H3,(H2,3,4);3*1H3/b11-10+;;;;;;;;;;;;;;;;;;;;;;;
InChIKeyVMSXVHVFGOURQD-WWKIXFTJSA-N
MW2776.70 g/mol
LogP54.33
Rot. Bonds5

About acetamide;butan-2-one;pentakis(tert-butylbenzene);1-tert-butylcyclohexene;2-tert-butyl-5-methylfuran;2-tert-butyl-5-methylthiophene;(E)-4-tert-butyloct-4-ene;tris(3-tert-butylpyridine);tris(4-tert-butylpyridine);5-tert-butylpyrimidine;chloromethane;toluene

acetamide;butan-2-one;pentakis(tert-butylbenzene);1-tert-butylcyclohexene;2-tert-butyl-5-methylfuran;2-tert-butyl-5-methylthiophene;(E)-4-tert-butyloct-4-ene;tris(3-tert-butylpyridine);tris(4-tert-butylpyridine);5-tert-butylpyrimidine;chloromethane;toluene (PubChem CID 161341638) has the molecular formula C182H276Cl3N9O3S and a molecular weight of 2776.70 g/mol. Its IUPAC name is acetamide;butan-2-one;pentakis(tert-butylbenzene);1-tert-butylcyclohexene;2-tert-butyl-5-methylfuran;2-tert-butyl-5-methylthiophene;(E)-4-tert-butyloct-4-ene;tris(3-tert-butylpyridine);tris(4-tert-butylpyridine);5-tert-butylpyrimidine;chloromethane;toluene.

Molecular Properties

Compound Nameacetamide;butan-2-one;pentakis(tert-butylbenzene);1-tert-butylcyclohexene;2-tert-butyl-5-methylfuran;2-tert-butyl-5-methylthiophene;(E)-4-tert-butyloct-4-ene;tris(3-tert-butylpyridine);tris(4-tert-butylpyridine);5-tert-butylpyrimidine;chloromethane;toluene
PubChem CID161341638
Molecular FormulaC182H276Cl3N9O3S
Molecular Weight2776.70 g/mol
Exact Mass2773.05
IUPAC Nameacetamide;butan-2-one;pentakis(tert-butylbenzene);1-tert-butylcyclohexene;2-tert-butyl-5-methylfuran;2-tert-butyl-5-methylthiophene;(E)-4-tert-butyloct-4-ene;tris(3-tert-butylpyridine);tris(4-tert-butylpyridine);5-tert-butylpyrimidine;chloromethane;toluene
SMILESCC(C)(C)C1=CCCCC1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1cccnc1.CC(C)(C)c1cccnc1.CC(C)(C)c1cccnc1.CC(C)(C)c1ccncc1.CC(C)(C)c1ccncc1.CC(C)(C)c1ccncc1.CC(C)(C)c1cncnc1.CC(N)=O.CCC(C)=O.CCC/C=C(\CCC)C(C)(C)C.CCl.CCl.CCl.Cc1ccc(C(C)(C)C)o1.Cc1ccc(C(C)(C)C)s1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1
InChIInChI=1S/C12H24.C10H18.5C10H14.6C9H13N.C9H14O.C9H14S.C8H12N2.3C7H8.C4H8O.C2H5NO.3CH3Cl/c1-6-8-10-11(9-7-2)12(3,4)5;6*1-10(2,3)9-7-5-4-6-8-9;3*1-9(2,3)8-4-6-10-7-5-8;3*1-9(2,3)8-5-4-6-10-7-8;2*1-7-5-6-8(10-7)9(2,3)4;1-8(2,3)7-4-9-6-10-5-7;3*1-7-5-3-2-4-6-7;1-3-4(2)5;1-2(3)4;3*1-2/h10H,6-9H2,1-5H3;7H,4-6,8H2,1-3H3;5*4-8H,1-3H3;6*4-7H,1-3H3;2*5-6H,1-4H3;4-6H,1-3H3;3*2-6H,1H3;3H2,1-2H3;1H3,(H2,3,4);3*1H3/b11-10+;;;;;;;;;;;;;;;;;;;;;;;
InChIKeyVMSXVHVFGOURQD-WWKIXFTJSA-N
XLogP54.33
TPSA176.42 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms198
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002776.70
LogP ≤ 554.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze acetamide;butan-2-one;pentakis(tert-butylbenzene);1-tert-butylcyclohexene;2-tert-butyl-5-methylfuran;2-tert-butyl-5-methylthiophene;(E)-4-tert-butyloct-4-ene;tris(3-tert-butylpyridine);tris(4-tert-butylpyridine);5-tert-butylpyrimidine;chloromethane;toluene with MolForge

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Related Compounds

4-(4-Dibenzofuran-4-ylphenyl)-6-(4-phenylphenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine;4-(4-dibenzothiophen-4-ylphenyl)-6-(4-phenylphenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine;4-(4-naphthalen-1-ylphenyl)-6-(4-phenylphenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine
CID 157072887
2,5-Dimethylfuran;2,6-dimethylnaphthalene;bis(2,5-dimethylpyridine);bis(2,5-dimethylpyrimidine);bis(2,6-dimethyl-1,2,3,4-tetrahydronaphthalene);2,5-dimethylthiophene;bis(1,2,3,7,8-pentamethylnaphthalene);1,2,3,4-tetramethylbenzene;1,2,3,5-tetramethylbenzene;2,6,7,8-tetramethyl-1,2,3,4-tetrahydronaphthalene
CID 157142278
3,7-Dimethyl-1,2-dihydronaphthalene;2,5-dimethylfuran;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,6-dimethylpyrazine;bis(2,4-dimethylpyrimidine);4,6-dimethylpyrimidine;2,5-dimethylthiophene;ethane;2,4,6-trimethyl-1,3,5-triazine
CID 157185249
Acetamide;butan-2-one;pentakis(tert-butylbenzene);2-tert-butyl-5-methylfuran;2-tert-butyl-5-methylthiophene;tris(3-tert-butylpyridine);tris(4-tert-butylpyridine);5-tert-butylpyrimidine;chloromethane;toluene
CID 157836857
Acetamide;butan-2-one;pentakis(tert-butylbenzene);2-tert-butyl-5-methylfuran;2-tert-butyl-5-methylthiophene;tris(4-tert-butylpyridine);5-tert-butylpyrimidine;chloromethane;toluene
CID 157945768
2,5-Di(propan-2-yl)furan;2,5-di(propan-2-yl)pyrazine;2,6-di(propan-2-yl)pyrazine;bis(3,5-di(propan-2-yl)pyridazine);3,6-di(propan-2-yl)pyridazine;bis(2,4-di(propan-2-yl)pyridine);bis(2,5-di(propan-2-yl)pyridine);2,6-di(propan-2-yl)pyridine;3,5-di(propan-2-yl)pyridine;bis(2,4-di(propan-2-yl)pyrimidine);bis(2,5-di(propan-2-yl)pyrimidine);4,6-di(propan-2-yl)pyrimidine;2,5-di(propan-2-yl)thiophene
CID 157973309
1,4-Dimethylcyclohexane;2,5-dimethylfuran;2,6-dimethylnaphthalene;bis(2,5-dimethylpyridine);bis(2,5-dimethylpyrimidine);2,5-dimethylthiophene;molecular hydrogen;1,2,3,4-tetramethylbenzene;bis(1,2,3,5-tetramethylbenzene);bis(1,2,4-trimethylbenzene);1,4-xylene
CID 158058270
4-Tert-butylbenzamide;tert-butylbenzene;1-tert-butyl-2-chlorobenzene;1-tert-butyl-4-chlorobenzene;3-tert-butyl-5-chloropyridine;4-tert-butyl-2-chloropyridine;5-tert-butyl-2-chloropyridine;2-tert-butyl-5-methylfuran;2-tert-butyl-5-methylthiophene;1-tert-butyl-4-phenylbenzene;1-(4-tert-butylphenyl)propan-2-one;4-tert-butyl-2-phenylpyridine;5-tert-butyl-2-phenylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;5-tert-butylpyrimidine
CID 158328764
Methane;2-methylfuran;3-methylfuran;bis(3-methylpyridine);bis(4-methylpyridine);2-methylpyrimidine;2-methylthiophene;3-methylthiophene;toluene
CID 158484046
2-[3,5-Bis(4-pyridin-2-ylphenyl)phenyl]-4,6-diphenylpyrimidine-5-carbonitrile;2-(4-dibenzofuran-4-ylphenyl)-4,6-diphenylpyrimidine-5-carbonitrile;2-(4-dibenzothiophen-4-ylphenyl)-4,6-diphenylpyrimidine-5-carbonitrile
CID 158928340
4-[3,5-Bis(3-phenylphenyl)phenyl]-6-(4-phenylphenyl)-2-pyridin-3-ylpyrimidine;4-[3,5-di(dibenzofuran-4-yl)phenyl]-6-(4-phenylphenyl)-2-pyridin-3-ylpyrimidine;4-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-(4-phenylphenyl)-2-pyridin-3-ylpyrimidine
CID 159673166
acetamide;butan-2-one;pentakis(tert-butylbenzene);1-tert-butylcyclohexene;2-tert-butyl-5-methylfuran;2-tert-butyl-5-methylthiophene;(E)-4-tert-butyloct-4-ene;3-tert-butylpyridine;tris(4-tert-butylpyridine);5-tert-butylpyrimidine;chloromethane;toluene
CID 160081359

Frequently Asked Questions

What is the IUPAC name of acetamide;butan-2-one;pentakis(tert-butylbenzene);1-tert-butylcyclohexene;2-tert-butyl-5-methylfuran;2-tert-butyl-5-methylthiophene;(E)-4-tert-butyloct-4-ene;tris(3-tert-butylpyridine);tris(4-tert-butylpyridine);5-tert-butylpyrimidine;chloromethane;toluene?
The IUPAC name of acetamide;butan-2-one;pentakis(tert-butylbenzene);1-tert-butylcyclohexene;2-tert-butyl-5-methylfuran;2-tert-butyl-5-methylthiophene;(E)-4-tert-butyloct-4-ene;tris(3-tert-butylpyridine);tris(4-tert-butylpyridine);5-tert-butylpyrimidine;chloromethane;toluene (CID 161341638) is acetamide;butan-2-one;pentakis(tert-butylbenzene);1-tert-butylcyclohexene;2-tert-butyl-5-methylfuran;2-tert-butyl-5-methylthiophene;(E)-4-tert-butyloct-4-ene;tris(3-tert-butylpyridine);tris(4-tert-butylpyridine);5-tert-butylpyrimidine;chloromethane;toluene.
What is the SMILES notation for acetamide;butan-2-one;pentakis(tert-butylbenzene);1-tert-butylcyclohexene;2-tert-butyl-5-methylfuran;2-tert-butyl-5-methylthiophene;(E)-4-tert-butyloct-4-ene;tris(3-tert-butylpyridine);tris(4-tert-butylpyridine);5-tert-butylpyrimidine;chloromethane;toluene?
The canonical SMILES for acetamide;butan-2-one;pentakis(tert-butylbenzene);1-tert-butylcyclohexene;2-tert-butyl-5-methylfuran;2-tert-butyl-5-methylthiophene;(E)-4-tert-butyloct-4-ene;tris(3-tert-butylpyridine);tris(4-tert-butylpyridine);5-tert-butylpyrimidine;chloromethane;toluene is CC(C)(C)C1=CCCCC1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1cccnc1.CC(C)(C)c1cccnc1.CC(C)(C)c1cccnc1.CC(C)(C)c1ccncc1.CC(C)(C)c1ccncc1.CC(C)(C)c1ccncc1.CC(C)(C)c1cncnc1.CC(N)=O.CCC(C)=O.CCC/C=C(\CCC)C(C)(C)C.CCl.CCl.CCl.Cc1ccc(C(C)(C)C)o1.Cc1ccc(C(C)(C)C)s1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.
What is the InChIKey of acetamide;butan-2-one;pentakis(tert-butylbenzene);1-tert-butylcyclohexene;2-tert-butyl-5-methylfuran;2-tert-butyl-5-methylthiophene;(E)-4-tert-butyloct-4-ene;tris(3-tert-butylpyridine);tris(4-tert-butylpyridine);5-tert-butylpyrimidine;chloromethane;toluene?
The InChIKey is VMSXVHVFGOURQD-WWKIXFTJSA-N. The full InChI is InChI=1S/C12H24.C10H18.5C10H14.6C9H13N.C9H14O.C9H14S.C8H12N2.3C7H8.C4H8O.C2H5NO.3CH3Cl/c1-6-8-10-11(9-7-2)12(3,4)5;6*1-10(2,3)9-7-5-4-6-8-9;3*1-9(2,3)8-4-6-10-7-5-8;3*1-9(2,3)8-5-4-6-10-7-8;2*1-7-5-6-8(10-7)9(2,3)4;1-8(2,3)7-4-9-6-10-5-7;3*1-7-5-3-2-4-6-7;1-3-4(2)5;1-2(3)4;3*1-2/h10H,6-9H2,1-5H3;7H,4-6,8H2,1-3H3;5*4-8H,1-3H3;6*4-7H,1-3H3;2*5-6H,1-4H3;4-6H,1-3H3;3*2-6H,1H3;3H2,1-2H3;1H3,(H2,3,4);3*1H3/b11-10+;;;;;;;;;;;;;;;;;;;;;;;.
What are the key properties of acetamide;butan-2-one;pentakis(tert-butylbenzene);1-tert-butylcyclohexene;2-tert-butyl-5-methylfuran;2-tert-butyl-5-methylthiophene;(E)-4-tert-butyloct-4-ene;tris(3-tert-butylpyridine);tris(4-tert-butylpyridine);5-tert-butylpyrimidine;chloromethane;toluene?
acetamide;butan-2-one;pentakis(tert-butylbenzene);1-tert-butylcyclohexene;2-tert-butyl-5-methylfuran;2-tert-butyl-5-methylthiophene;(E)-4-tert-butyloct-4-ene;tris(3-tert-butylpyridine);tris(4-tert-butylpyridine);5-tert-butylpyrimidine;chloromethane;toluene has a molecular weight of 2776.70 g/mol, XLogP of 54.33, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for acetamide;butan-2-one;pentakis(tert-butylbenzene);1-tert-butylcyclohexene;2-tert-butyl-5-methylfuran;2-tert-butyl-5-methylthiophene;(E)-4-tert-butyloct-4-ene;tris(3-tert-butylpyridine);tris(4-tert-butylpyridine);5-tert-butylpyrimidine;chloromethane;toluene is sourced from PubChem (CID 161341638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).