1,2-ditert-butylbenzene;tris(1,2-ditert-butyl-4-methylbenzene);hexakis(3,4-ditert-butyl-1-methylpyrazole);4,5-ditert-butyl-2H-pyrrole;bis(1,2-ditert-butyl-4-(trifluoromethyl)benzene);2,2,3,4-tetramethylpentane;2,2,4,4-tetramethylpentane

C191H329F6N13 — CID 160792015

IUPAC1,2-ditert-butylbenzene;tris(1,2-ditert-butyl-4-methylbenzene);hexakis(3,4-ditert-butyl-1-methylpyrazole);4,5-ditert-butyl-2H-pyrrole;bis(1,2-ditert-butyl-4-(trifluoromethyl)benzene);2,2,3,4-tetramethylpentane;2,2,4,4-tetramethylpentane
SMILESCC(C)(C)C1=CCN=C1C(C)(C)C.CC(C)(C)CC(C)(C)C.CC(C)(C)c1ccc(C(F)(F)F)cc1C(C)(C)C.CC(C)(C)c1ccc(C(F)(F)F)cc1C(C)(C)C.CC(C)(C)c1ccccc1C(C)(C)C.CC(C)C(C)C(C)(C)C.Cc1ccc(C(C)(C)C)c(C(C)(C)C)c1.Cc1ccc(C(C)(C)C)c(C(C)(C)C)c1.Cc1ccc(C(C)(C)C)c(C(C)(C)C)c1.Cn1cc(C(C)(C)C)c(C(C)(C)C)n1.Cn1cc(C(C)(C)C)c(C(C)(C)C)n1.Cn1cc(C(C)(C)C)c(C(C)(C)C)n1.Cn1cc(C(C)(C)C)c(C(C)(C)C)n1.Cn1cc(C(C)(C)C)c(C(C)(C)C)n1.Cn1cc(C(C)(C)C)c(C(C)(C)C)n1
InChIInChI=1S/2C15H21F3.3C15H24.C14H22.6C12H22N2.C12H21N.2C9H20/c2*1-13(2,3)11-8-7-10(15(16,17)18)9-12(11)14(4,5)6;3*1-11-8-9-12(14(2,3)4)13(10-11)15(5,6)7;1-13(2,3)11-9-7-8-10-12(11)14(4,5)6;6*1-11(2,3)9-8-14(7)13-10(9)12(4,5)6;1-11(2,3)9-7-8-13-10(9)12(4,5)6;1-8(2,3)7-9(4,5)6;1-7(2)8(3)9(4,5)6/h2*7-9H,1-6H3;3*8-10H,1-7H3;7-10H,1-6H3;6*8H,1-7H3;7H,8H2,1-6H3;7H2,1-6H3;7-8H,1-6H3
InChIKeySBYGQYPDSHSDDD-UHFFFAOYSA-N
MW2921.81 g/mol
LogP57.00
Rot. Bonds1

About 1,2-ditert-butylbenzene;tris(1,2-ditert-butyl-4-methylbenzene);hexakis(3,4-ditert-butyl-1-methylpyrazole);4,5-ditert-butyl-2H-pyrrole;bis(1,2-ditert-butyl-4-(trifluoromethyl)benzene);2,2,3,4-tetramethylpentane;2,2,4,4-tetramethylpentane

1,2-ditert-butylbenzene;tris(1,2-ditert-butyl-4-methylbenzene);hexakis(3,4-ditert-butyl-1-methylpyrazole);4,5-ditert-butyl-2H-pyrrole;bis(1,2-ditert-butyl-4-(trifluoromethyl)benzene);2,2,3,4-tetramethylpentane;2,2,4,4-tetramethylpentane (PubChem CID 160792015) has the molecular formula C191H329F6N13 and a molecular weight of 2921.81 g/mol. Its IUPAC name is 1,2-ditert-butylbenzene;tris(1,2-ditert-butyl-4-methylbenzene);hexakis(3,4-ditert-butyl-1-methylpyrazole);4,5-ditert-butyl-2H-pyrrole;bis(1,2-ditert-butyl-4-(trifluoromethyl)benzene);2,2,3,4-tetramethylpentane;2,2,4,4-tetramethylpentane.

Molecular Properties

Compound Name1,2-ditert-butylbenzene;tris(1,2-ditert-butyl-4-methylbenzene);hexakis(3,4-ditert-butyl-1-methylpyrazole);4,5-ditert-butyl-2H-pyrrole;bis(1,2-ditert-butyl-4-(trifluoromethyl)benzene);2,2,3,4-tetramethylpentane;2,2,4,4-tetramethylpentane
PubChem CID160792015
Molecular FormulaC191H329F6N13
Molecular Weight2921.81 g/mol
Exact Mass2919.60
IUPAC Name1,2-ditert-butylbenzene;tris(1,2-ditert-butyl-4-methylbenzene);hexakis(3,4-ditert-butyl-1-methylpyrazole);4,5-ditert-butyl-2H-pyrrole;bis(1,2-ditert-butyl-4-(trifluoromethyl)benzene);2,2,3,4-tetramethylpentane;2,2,4,4-tetramethylpentane
SMILESCC(C)(C)C1=CCN=C1C(C)(C)C.CC(C)(C)CC(C)(C)C.CC(C)(C)c1ccc(C(F)(F)F)cc1C(C)(C)C.CC(C)(C)c1ccc(C(F)(F)F)cc1C(C)(C)C.CC(C)(C)c1ccccc1C(C)(C)C.CC(C)C(C)C(C)(C)C.Cc1ccc(C(C)(C)C)c(C(C)(C)C)c1.Cc1ccc(C(C)(C)C)c(C(C)(C)C)c1.Cc1ccc(C(C)(C)C)c(C(C)(C)C)c1.Cn1cc(C(C)(C)C)c(C(C)(C)C)n1.Cn1cc(C(C)(C)C)c(C(C)(C)C)n1.Cn1cc(C(C)(C)C)c(C(C)(C)C)n1.Cn1cc(C(C)(C)C)c(C(C)(C)C)n1.Cn1cc(C(C)(C)C)c(C(C)(C)C)n1.Cn1cc(C(C)(C)C)c(C(C)(C)C)n1
InChIInChI=1S/2C15H21F3.3C15H24.C14H22.6C12H22N2.C12H21N.2C9H20/c2*1-13(2,3)11-8-7-10(15(16,17)18)9-12(11)14(4,5)6;3*1-11-8-9-12(14(2,3)4)13(10-11)15(5,6)7;1-13(2,3)11-9-7-8-10-12(11)14(4,5)6;6*1-11(2,3)9-8-14(7)13-10(9)12(4,5)6;1-11(2,3)9-7-8-13-10(9)12(4,5)6;1-8(2,3)7-9(4,5)6;1-7(2)8(3)9(4,5)6/h2*7-9H,1-6H3;3*8-10H,1-7H3;7-10H,1-6H3;6*8H,1-7H3;7H,8H2,1-6H3;7H2,1-6H3;7-8H,1-6H3
InChIKeySBYGQYPDSHSDDD-UHFFFAOYSA-N
XLogP57.00
TPSA119.28 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds1
Heavy Atoms210
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002921.81
LogP ≤ 557.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze 1,2-ditert-butylbenzene;tris(1,2-ditert-butyl-4-methylbenzene);hexakis(3,4-ditert-butyl-1-methylpyrazole);4,5-ditert-butyl-2H-pyrrole;bis(1,2-ditert-butyl-4-(trifluoromethyl)benzene);2,2,3,4-tetramethylpentane;2,2,4,4-tetramethylpentane with MolForge

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Related Compounds

4,4'-(2,2'',3,3'',5,5'',6,6''-Octafluoro-5'-(2,3,5,6-tetrafluoro-4-(1-trityl-1H-pyrazol-4-yl)phenyl)-[1,1':3',1''-terphenyl]-4,4''-diyl)bis(1-trityl-1H-pyrazole)
CID 77982341
4-(2-Chloro-4-propan-2-ylphenyl)-1-methylpyrazole;4-(3-chloro-4-propan-2-ylphenyl)-1-methylpyrazole;4-(2,3-difluoro-5-propan-2-ylphenyl)-1-methylpyrazole;4-(3-fluoro-5-propan-2-ylphenyl)-1-methylpyrazole;4-(4-fluoro-3-propan-2-ylphenyl)-1-methylpyrazole;4-(3-fluoro-4-propan-2-ylphenyl)-2-methyltriazole;4-(3-fluoro-4-propan-2-ylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole;1-methyl-4-(4-propan-2-ylphenyl)-5-(trifluoromethyl)pyrazole
CID 157185778
3-(3-tert-butyl-2-methylphenyl)-1-(2,2-difluoropropyl)pyrazole;3-(3-tert-butyl-2-methylphenyl)-1-(2,2-dimethylpropyl)pyrazole;5-(3-tert-butyl-2-methylphenyl)-1-methyl-4H-pyrazol-1-ium;3-(3-tert-butyl-2-methylphenyl)-1-propylpyrazole
CID 157218474
1-(2-Tert-butyl-4-fluorophenyl)pyrazole;2-(2-tert-butyl-5-fluorophenyl)triazole;2-(2-tert-butyl-6-fluorophenyl)triazole;1-(2-tert-butyl-4-methylphenyl)pyrazole;1-(2-tert-butylphenyl)-3-methylpyrazole;1-(2-tert-butylphenyl)pyrazole;1-(3-tert-butylphenyl)pyrazole;1-(2-tert-butylphenyl)-3-(trifluoromethyl)pyrazole;2-[2-tert-butyl-6-(trifluoromethyl)phenyl]triazole
CID 157506191
3-(3-tert-butyl-2-methylphenyl)-1-(2,2-difluoropropyl)pyrazole;3-(3-tert-butyl-2-methylphenyl)-1-(2,2-dimethylpropyl)pyrazole;5-(3-tert-butyl-2-methylphenyl)-1-methyl-4H-pyrazol-1-ium;3-[3-(3-tert-butyl-2-methylphenyl)pyrazol-1-yl]propanenitrile;methane
CID 158415300
3-cyclopropyl-1-methyl-4-(4-propan-2-ylphenyl)pyrazole;1-cyclopropyl-4-(4-propan-2-ylphenyl)pyrazole;4-[2-(difluoromethyl)-5-fluoro-4-propan-2-ylphenyl]-1-methylpyrazole;4-[2-(difluoromethyl)-4-propan-2-ylphenyl]-1-methylpyrazole;4-(2,5-difluoro-4-propan-2-ylphenyl)-2-methyl-5-(trifluoromethyl)-1H-pyrazol-2-ium;1-ethyl-4-(4-propan-2-ylphenyl)pyrazole;4-fluoro-2-(1-methylpyrazol-4-yl)-5-propan-2-ylbenzonitrile;3-(4-propan-2-ylphenyl)benzonitrile;1-propan-2-yl-3-(trifluoromethyl)benzene
CID 158492183
1,2-ditert-butylbenzene;tetrakis(1,2-ditert-butyl-4-methylbenzene);hexakis(3,4-ditert-butyl-1-methylpyrazole);4,5-ditert-butyl-2H-pyrrole;1,2-ditert-butyl-4-(trifluoromethyl)benzene;methane;2,2,4,4-tetramethylpentane;2,3,4-trimethylpentane
CID 159032686
4-(2-chloro-4-propan-2-ylphenyl)-1-methylpyrazole;4-(3-chloro-4-propan-2-ylphenyl)-1-methylpyrazole;4-(2,3-difluoro-5-propan-2-ylphenyl)-1-methylpyrazole;4-(3-fluoro-4-propan-2-ylphenyl)-1-methylpyrazole-3-carbonitrile;4-(3-fluoro-4-propan-2-ylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole;4-(3-fluoro-4-propan-2-ylphenyl)-5-(trifluoromethyl)-2H-pyrrole;1-methyl-4-(4-propan-2-ylphenyl)-5-(trifluoromethyl)pyrazole
CID 159290463
3-Cyclopropyl-1-methyl-4-(4-propan-2-ylphenyl)pyrazole;1-cyclopropyl-4-(4-propan-2-ylphenyl)pyrazole;4-[2-(difluoromethyl)-5-fluoro-4-propan-2-ylphenyl]-1-methylpyrazole;4-[2-(difluoromethyl)-4-propan-2-ylphenyl]-1-methylpyrazole;1-(difluoromethyl)-4-(4-propan-2-ylphenyl)pyrazole;4-(2,5-difluoro-4-propan-2-ylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole;1-ethyl-4-(4-propan-2-ylphenyl)pyrazole;3-(4-propan-2-ylphenyl)benzonitrile;1-propan-2-yl-3-(trifluoromethyl)benzene;1,3,5-trimethyl-4-(4-propan-2-ylphenyl)pyrazole
CID 160366227
3-Cyclopropyl-1-methyl-4-(4-propan-2-ylphenyl)pyrazole;1-cyclopropyl-4-(4-propan-2-ylphenyl)pyrazole;4-[2-(difluoromethyl)-5-fluoro-4-propan-2-ylphenyl]-1-methylpyrazole;4-[2-(difluoromethyl)-4-propan-2-ylphenyl]-1-methylpyrazole;4-(2,5-difluoro-4-propan-2-ylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole;2-fluoro-6-(1-methylpyrazol-4-yl)-3-propan-2-ylbenzonitrile;4-fluoro-2-(1-methylpyrazol-4-yl)-5-propan-2-ylbenzonitrile;4-fluoro-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-propan-2-ylbenzonitrile;2-(1-methylpyrazol-4-yl)-5-propan-2-ylbenzonitrile;1-propan-2-yl-3-(trifluoromethyl)benzene
CID 161900879
2-(2-Tert-butyl-4-fluorophenyl)triazole;2-(2-tert-butyl-4-methylphenyl)triazole;2-(2-tert-butyl-5-methylphenyl)triazole;bis(2-(2-tert-butyl-6-methylphenyl)triazole);1-(2-tert-butylphenyl)-3-methylpyrazole;1-(2-tert-butylphenyl)pyrazole;1-(3-tert-butylphenyl)pyrazole;2-(2-tert-butylphenyl)-4-(trifluoromethyl)triazole
CID 168409599
1-(2-Tert-butyl-4-fluorophenyl)pyrazole;1-(2-tert-butyl-4-methylphenyl)pyrazole;2-(2-tert-butyl-5-methylphenyl)triazole;bis(2-(2-tert-butyl-6-methylphenyl)triazole);1-(2-tert-butylphenyl)-3-methylpyrazole;1-(2-tert-butylphenyl)pyrazole;1-(3-tert-butylphenyl)pyrazole;1-(2-tert-butylphenyl)-3-(trifluoromethyl)pyrazole
CID 168414155

Frequently Asked Questions

What is the IUPAC name of 1,2-ditert-butylbenzene;tris(1,2-ditert-butyl-4-methylbenzene);hexakis(3,4-ditert-butyl-1-methylpyrazole);4,5-ditert-butyl-2H-pyrrole;bis(1,2-ditert-butyl-4-(trifluoromethyl)benzene);2,2,3,4-tetramethylpentane;2,2,4,4-tetramethylpentane?
The IUPAC name of 1,2-ditert-butylbenzene;tris(1,2-ditert-butyl-4-methylbenzene);hexakis(3,4-ditert-butyl-1-methylpyrazole);4,5-ditert-butyl-2H-pyrrole;bis(1,2-ditert-butyl-4-(trifluoromethyl)benzene);2,2,3,4-tetramethylpentane;2,2,4,4-tetramethylpentane (CID 160792015) is 1,2-ditert-butylbenzene;tris(1,2-ditert-butyl-4-methylbenzene);hexakis(3,4-ditert-butyl-1-methylpyrazole);4,5-ditert-butyl-2H-pyrrole;bis(1,2-ditert-butyl-4-(trifluoromethyl)benzene);2,2,3,4-tetramethylpentane;2,2,4,4-tetramethylpentane.
What is the SMILES notation for 1,2-ditert-butylbenzene;tris(1,2-ditert-butyl-4-methylbenzene);hexakis(3,4-ditert-butyl-1-methylpyrazole);4,5-ditert-butyl-2H-pyrrole;bis(1,2-ditert-butyl-4-(trifluoromethyl)benzene);2,2,3,4-tetramethylpentane;2,2,4,4-tetramethylpentane?
The canonical SMILES for 1,2-ditert-butylbenzene;tris(1,2-ditert-butyl-4-methylbenzene);hexakis(3,4-ditert-butyl-1-methylpyrazole);4,5-ditert-butyl-2H-pyrrole;bis(1,2-ditert-butyl-4-(trifluoromethyl)benzene);2,2,3,4-tetramethylpentane;2,2,4,4-tetramethylpentane is CC(C)(C)C1=CCN=C1C(C)(C)C.CC(C)(C)CC(C)(C)C.CC(C)(C)c1ccc(C(F)(F)F)cc1C(C)(C)C.CC(C)(C)c1ccc(C(F)(F)F)cc1C(C)(C)C.CC(C)(C)c1ccccc1C(C)(C)C.CC(C)C(C)C(C)(C)C.Cc1ccc(C(C)(C)C)c(C(C)(C)C)c1.Cc1ccc(C(C)(C)C)c(C(C)(C)C)c1.Cc1ccc(C(C)(C)C)c(C(C)(C)C)c1.Cn1cc(C(C)(C)C)c(C(C)(C)C)n1.Cn1cc(C(C)(C)C)c(C(C)(C)C)n1.Cn1cc(C(C)(C)C)c(C(C)(C)C)n1.Cn1cc(C(C)(C)C)c(C(C)(C)C)n1.Cn1cc(C(C)(C)C)c(C(C)(C)C)n1.Cn1cc(C(C)(C)C)c(C(C)(C)C)n1.
What is the InChIKey of 1,2-ditert-butylbenzene;tris(1,2-ditert-butyl-4-methylbenzene);hexakis(3,4-ditert-butyl-1-methylpyrazole);4,5-ditert-butyl-2H-pyrrole;bis(1,2-ditert-butyl-4-(trifluoromethyl)benzene);2,2,3,4-tetramethylpentane;2,2,4,4-tetramethylpentane?
The InChIKey is SBYGQYPDSHSDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H21F3.3C15H24.C14H22.6C12H22N2.C12H21N.2C9H20/c2*1-13(2,3)11-8-7-10(15(16,17)18)9-12(11)14(4,5)6;3*1-11-8-9-12(14(2,3)4)13(10-11)15(5,6)7;1-13(2,3)11-9-7-8-10-12(11)14(4,5)6;6*1-11(2,3)9-8-14(7)13-10(9)12(4,5)6;1-11(2,3)9-7-8-13-10(9)12(4,5)6;1-8(2,3)7-9(4,5)6;1-7(2)8(3)9(4,5)6/h2*7-9H,1-6H3;3*8-10H,1-7H3;7-10H,1-6H3;6*8H,1-7H3;7H,8H2,1-6H3;7H2,1-6H3;7-8H,1-6H3.
What are the key properties of 1,2-ditert-butylbenzene;tris(1,2-ditert-butyl-4-methylbenzene);hexakis(3,4-ditert-butyl-1-methylpyrazole);4,5-ditert-butyl-2H-pyrrole;bis(1,2-ditert-butyl-4-(trifluoromethyl)benzene);2,2,3,4-tetramethylpentane;2,2,4,4-tetramethylpentane?
1,2-ditert-butylbenzene;tris(1,2-ditert-butyl-4-methylbenzene);hexakis(3,4-ditert-butyl-1-methylpyrazole);4,5-ditert-butyl-2H-pyrrole;bis(1,2-ditert-butyl-4-(trifluoromethyl)benzene);2,2,3,4-tetramethylpentane;2,2,4,4-tetramethylpentane has a molecular weight of 2921.81 g/mol, XLogP of 57.00, 1 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-ditert-butylbenzene;tris(1,2-ditert-butyl-4-methylbenzene);hexakis(3,4-ditert-butyl-1-methylpyrazole);4,5-ditert-butyl-2H-pyrrole;bis(1,2-ditert-butyl-4-(trifluoromethyl)benzene);2,2,3,4-tetramethylpentane;2,2,4,4-tetramethylpentane is sourced from PubChem (CID 160792015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).