1,5-ditert-butyl-2-methyl-3-phenylbenzene

C21H28 — CID 171424873

IUPAC1,5-ditert-butyl-2-methyl-3-phenylbenzene
SMILESCc1c(-c2ccccc2)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C21H28/c1-15-18(16-11-9-8-10-12-16)13-17(20(2,3)4)14-19(15)21(5,6)7/h8-14H,1-7H3
InChIKeyJFGSEKAZDCEPJH-UHFFFAOYSA-N
MW280.45 g/mol
LogP6.26
Rot. Bonds1

About 1,5-ditert-butyl-2-methyl-3-phenylbenzene

1,5-ditert-butyl-2-methyl-3-phenylbenzene (PubChem CID 171424873) has the molecular formula C21H28 and a molecular weight of 280.45 g/mol. Its IUPAC name is 1,5-ditert-butyl-2-methyl-3-phenylbenzene.

Molecular Properties

Compound Name1,5-ditert-butyl-2-methyl-3-phenylbenzene
PubChem CID171424873
Molecular FormulaC21H28
Molecular Weight280.45 g/mol
Exact Mass280.22
IUPAC Name1,5-ditert-butyl-2-methyl-3-phenylbenzene
SMILESCc1c(-c2ccccc2)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C21H28/c1-15-18(16-11-9-8-10-12-16)13-17(20(2,3)4)14-19(15)21(5,6)7/h8-14H,1-7H3
InChIKeyJFGSEKAZDCEPJH-UHFFFAOYSA-N
XLogP6.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.45
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2,4-ditert-butyl-6-phenylphenol;titanium
CID 175919247
1-tert-butyl-2-methyl-3-phenylbenzene
CID 58759488
1-(3,5-ditert-butyl-2-methylphenyl)-2-methyl-6-phenylisoquinolin-2-ium
CID 155638811
1,4-ditert-butyl-2-(2-phenylphenyl)benzene
CID 174563257
4-tert-butyl-1,2-diphenylbenzene;sulfane
CID 174786417
4-tert-butyl-7-methyl-6-phenyl-2,1,3-benzothiadiazole
CID 175042951
1,1'-biphenyl;tetrakis(1,3-ditert-butyl-5-methylbenzene)
CID 175093014
1-tert-butyl-2-[4-(4-phenylphenyl)phenyl]benzene
CID 141150554
1-tert-butyl-2-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]benzene
CID 141427914
2-tert-butyl-4-methyl-6-phenylphenol
CID 14315744
4-tert-butyl-2-[5-tert-butyl-2-hydroxy-3-[hydroxy(diphenyl)methyl]phenyl]-6-[hydroxy(diphenyl)methyl]phenol
CID 122373316
1-tert-butyl-2,4-diphenylbenzene;methane
CID 142588815

Frequently Asked Questions

What is the IUPAC name of 1,5-ditert-butyl-2-methyl-3-phenylbenzene?
The IUPAC name of 1,5-ditert-butyl-2-methyl-3-phenylbenzene (CID 171424873) is 1,5-ditert-butyl-2-methyl-3-phenylbenzene.
What is the SMILES notation for 1,5-ditert-butyl-2-methyl-3-phenylbenzene?
The canonical SMILES for 1,5-ditert-butyl-2-methyl-3-phenylbenzene is Cc1c(-c2ccccc2)cc(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of 1,5-ditert-butyl-2-methyl-3-phenylbenzene?
The InChIKey is JFGSEKAZDCEPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28/c1-15-18(16-11-9-8-10-12-16)13-17(20(2,3)4)14-19(15)21(5,6)7/h8-14H,1-7H3.
What are the key properties of 1,5-ditert-butyl-2-methyl-3-phenylbenzene?
1,5-ditert-butyl-2-methyl-3-phenylbenzene has a molecular weight of 280.45 g/mol, XLogP of 6.26, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-ditert-butyl-2-methyl-3-phenylbenzene is sourced from PubChem (CID 171424873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).