tert-butylbenzene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;1-tert-butyl-2,3,4,5,6-pentadeuteriobenzene;1-tert-butyl-3-phenylbenzene;1-tert-butyl-4-phenylbenzene;3-tert-butylpyridine

C89H109N — CID 158787158

IUPACtert-butylbenzene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;1-tert-butyl-2,3,4,5,6-pentadeuteriobenzene;1-tert-butyl-3-phenylbenzene;1-tert-butyl-4-phenylbenzene;3-tert-butylpyridine
SMILESCC(C)(C)c1ccc(-c2ccccc2)cc1.CC(C)(C)c1ccc2ccccc2c1.CC(C)(C)c1cccc(-c2ccccc2)c1.CC(C)(C)c1cccc2ccccc12.CC(C)(C)c1ccccc1.CC(C)(C)c1cccnc1.[2H]c1c([2H])c([2H])c(C(C)(C)C)c([2H])c1[2H]
InChIInChI=1S/2C16H18.2C14H16.2C10H14.C9H13N/c1-16(2,3)15-11-7-10-14(12-15)13-8-5-4-6-9-13;1-16(2,3)15-11-9-14(10-12-15)13-7-5-4-6-8-13;1-14(2,3)13-10-6-8-11-7-4-5-9-12(11)13;1-14(2,3)13-9-8-11-6-4-5-7-12(11)10-13;2*1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)8-5-4-6-10-7-8/h2*4-12H,1-3H3;2*4-10H,1-3H3;2*4-8H,1-3H3;4-7H,1-3H3/i;;;;4D,5D,6D,7D,8D;;
InChIKeyIRVDXBWGOOIAQZ-IBASYHEFSA-N
MW1197.89 g/mol
LogP25.92
Rot. Bonds2

About tert-butylbenzene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;1-tert-butyl-2,3,4,5,6-pentadeuteriobenzene;1-tert-butyl-3-phenylbenzene;1-tert-butyl-4-phenylbenzene;3-tert-butylpyridine

tert-butylbenzene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;1-tert-butyl-2,3,4,5,6-pentadeuteriobenzene;1-tert-butyl-3-phenylbenzene;1-tert-butyl-4-phenylbenzene;3-tert-butylpyridine (PubChem CID 158787158) has the molecular formula C89H109N and a molecular weight of 1197.89 g/mol. Its IUPAC name is tert-butylbenzene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;1-tert-butyl-2,3,4,5,6-pentadeuteriobenzene;1-tert-butyl-3-phenylbenzene;1-tert-butyl-4-phenylbenzene;3-tert-butylpyridine.

Molecular Properties

Compound Nametert-butylbenzene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;1-tert-butyl-2,3,4,5,6-pentadeuteriobenzene;1-tert-butyl-3-phenylbenzene;1-tert-butyl-4-phenylbenzene;3-tert-butylpyridine
PubChem CID158787158
Molecular FormulaC89H109N
Molecular Weight1197.89 g/mol
Exact Mass1196.89
IUPAC Nametert-butylbenzene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;1-tert-butyl-2,3,4,5,6-pentadeuteriobenzene;1-tert-butyl-3-phenylbenzene;1-tert-butyl-4-phenylbenzene;3-tert-butylpyridine
SMILESCC(C)(C)c1ccc(-c2ccccc2)cc1.CC(C)(C)c1ccc2ccccc2c1.CC(C)(C)c1cccc(-c2ccccc2)c1.CC(C)(C)c1cccc2ccccc12.CC(C)(C)c1ccccc1.CC(C)(C)c1cccnc1.[2H]c1c([2H])c([2H])c(C(C)(C)C)c([2H])c1[2H]
InChIInChI=1S/2C16H18.2C14H16.2C10H14.C9H13N/c1-16(2,3)15-11-7-10-14(12-15)13-8-5-4-6-9-13;1-16(2,3)15-11-9-14(10-12-15)13-7-5-4-6-8-13;1-14(2,3)13-10-6-8-11-7-4-5-9-12(11)13;1-14(2,3)13-9-8-11-6-4-5-7-12(11)10-13;2*1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)8-5-4-6-10-7-8/h2*4-12H,1-3H3;2*4-10H,1-3H3;2*4-8H,1-3H3;4-7H,1-3H3/i;;;;4D,5D,6D,7D,8D;;
InChIKeyIRVDXBWGOOIAQZ-IBASYHEFSA-N
XLogP25.92
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001197.89
LogP ≤ 525.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze tert-butylbenzene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;1-tert-butyl-2,3,4,5,6-pentadeuteriobenzene;1-tert-butyl-3-phenylbenzene;1-tert-butyl-4-phenylbenzene;3-tert-butylpyridine with MolForge

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Related Compounds

2-tert-butylphenanthrene;1-tert-butyl-3-phenylbenzene;1-tert-butyl-3-(3-phenylphenyl)benzene;1-tert-butyl-3-[3-(3-phenylphenyl)phenyl]benzene;1-tert-butyl-4-[3-(3-phenylphenyl)phenyl]benzene;1-tert-butyl-3-[3-[3-(3-phenylphenyl)phenyl]phenyl]benzene;1-tert-butyl-4-[3-[3-(3-phenylphenyl)phenyl]phenyl]benzene
CID 167578783
2-tert-butylnaphthalene;1-tert-butyl-4-phenylbenzene
CID 159502457
2-tert-butylchrysene;2-tert-butylphenanthrene;1-tert-butyl-3-phenylbenzene;1-tert-butyl-3-(3-phenylphenyl)benzene;1-tert-butyl-3-[3-(3-phenylphenyl)phenyl]benzene;1-tert-butyl-3-[3-[3-(3-phenylphenyl)phenyl]phenyl]benzene;3-tert-butylpicene
CID 158261275
tert-butylbenzene;tert-butylcyclopropane;1-tert-butylnaphthalene;2-tert-butylnaphthalene;ethane
CID 158112502
anthracene;tris(1,1'-biphenyl);tert-butylbenzene;heptakis(2,2-dimethylpropane);ethane;naphthalene;phenanthrene;toluene
CID 163831786
tert-butylbenzene;1-tert-butyl-3-phenylbenzene;1-tert-butyl-4-phenylbenzene;1-tert-butyl-3-(3-phenylphenyl)benzene;1-tert-butyl-3-(4-phenylphenyl)benzene;1-tert-butyl-4-(3-phenylphenyl)benzene;1-tert-butyl-4-(4-phenylphenyl)benzene;1,4-ditert-butylbenzene
CID 162095144
1-(2-tert-butylphenyl)-3,5-diphenylbenzene;3-tert-butylpyridine;4-tert-butylpyridine
CID 159626068
1-tert-butyl-3-(4-tert-butylphenyl)benzene
CID 12682933
1,2-ditert-butylbenzene;1,3-ditert-butylbenzene;1,4-ditert-butylbenzene;2,7-ditert-butylnaphthalene
CID 157478652
1-tert-butyldibenzofuran;1-tert-butyldibenzothiophene;2-tert-butylnaphthalene;bis(1-tert-butyl-2-phenylbenzene);tris(1-tert-butyl-3-phenylbenzene);bis(1-tert-butyl-4-phenylbenzene)
CID 165040685
1,7-ditert-butylnaphthalene
CID 59350345
9-(3-tert-butylphenyl)-10-[8-(4-naphthalen-2-ylphenyl)naphthalen-2-yl]anthracene
CID 144837312

Frequently Asked Questions

What is the IUPAC name of tert-butylbenzene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;1-tert-butyl-2,3,4,5,6-pentadeuteriobenzene;1-tert-butyl-3-phenylbenzene;1-tert-butyl-4-phenylbenzene;3-tert-butylpyridine?
The IUPAC name of tert-butylbenzene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;1-tert-butyl-2,3,4,5,6-pentadeuteriobenzene;1-tert-butyl-3-phenylbenzene;1-tert-butyl-4-phenylbenzene;3-tert-butylpyridine (CID 158787158) is tert-butylbenzene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;1-tert-butyl-2,3,4,5,6-pentadeuteriobenzene;1-tert-butyl-3-phenylbenzene;1-tert-butyl-4-phenylbenzene;3-tert-butylpyridine.
What is the SMILES notation for tert-butylbenzene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;1-tert-butyl-2,3,4,5,6-pentadeuteriobenzene;1-tert-butyl-3-phenylbenzene;1-tert-butyl-4-phenylbenzene;3-tert-butylpyridine?
The canonical SMILES for tert-butylbenzene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;1-tert-butyl-2,3,4,5,6-pentadeuteriobenzene;1-tert-butyl-3-phenylbenzene;1-tert-butyl-4-phenylbenzene;3-tert-butylpyridine is CC(C)(C)c1ccc(-c2ccccc2)cc1.CC(C)(C)c1ccc2ccccc2c1.CC(C)(C)c1cccc(-c2ccccc2)c1.CC(C)(C)c1cccc2ccccc12.CC(C)(C)c1ccccc1.CC(C)(C)c1cccnc1.[2H]c1c([2H])c([2H])c(C(C)(C)C)c([2H])c1[2H].
What is the InChIKey of tert-butylbenzene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;1-tert-butyl-2,3,4,5,6-pentadeuteriobenzene;1-tert-butyl-3-phenylbenzene;1-tert-butyl-4-phenylbenzene;3-tert-butylpyridine?
The InChIKey is IRVDXBWGOOIAQZ-IBASYHEFSA-N. The full InChI is InChI=1S/2C16H18.2C14H16.2C10H14.C9H13N/c1-16(2,3)15-11-7-10-14(12-15)13-8-5-4-6-9-13;1-16(2,3)15-11-9-14(10-12-15)13-7-5-4-6-8-13;1-14(2,3)13-10-6-8-11-7-4-5-9-12(11)13;1-14(2,3)13-9-8-11-6-4-5-7-12(11)10-13;2*1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)8-5-4-6-10-7-8/h2*4-12H,1-3H3;2*4-10H,1-3H3;2*4-8H,1-3H3;4-7H,1-3H3/i;;;;4D,5D,6D,7D,8D;;.
What are the key properties of tert-butylbenzene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;1-tert-butyl-2,3,4,5,6-pentadeuteriobenzene;1-tert-butyl-3-phenylbenzene;1-tert-butyl-4-phenylbenzene;3-tert-butylpyridine?
tert-butylbenzene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;1-tert-butyl-2,3,4,5,6-pentadeuteriobenzene;1-tert-butyl-3-phenylbenzene;1-tert-butyl-4-phenylbenzene;3-tert-butylpyridine has a molecular weight of 1197.89 g/mol, XLogP of 25.92, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylbenzene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;1-tert-butyl-2,3,4,5,6-pentadeuteriobenzene;1-tert-butyl-3-phenylbenzene;1-tert-butyl-4-phenylbenzene;3-tert-butylpyridine is sourced from PubChem (CID 158787158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).