1,3-ditert-butyl-2-(2,5-dimethylphenyl)benzene

C22H30 — CID 173061773

IUPAC1,3-ditert-butyl-2-(2,5-dimethylphenyl)benzene
SMILESCc1ccc(C)c(-c2c(C(C)(C)C)cccc2C(C)(C)C)c1
InChIInChI=1S/C22H30/c1-15-12-13-16(2)17(14-15)20-18(21(3,4)5)10-9-11-19(20)22(6,7)8/h9-14H,1-8H3
InChIKeyDMUUYLIRAGQWJO-UHFFFAOYSA-N
MW294.48 g/mol
LogP6.57
Rot. Bonds1

About 1,3-ditert-butyl-2-(2,5-dimethylphenyl)benzene

1,3-ditert-butyl-2-(2,5-dimethylphenyl)benzene (PubChem CID 173061773) has the molecular formula C22H30 and a molecular weight of 294.48 g/mol. Its IUPAC name is 1,3-ditert-butyl-2-(2,5-dimethylphenyl)benzene.

Molecular Properties

Compound Name1,3-ditert-butyl-2-(2,5-dimethylphenyl)benzene
PubChem CID173061773
Molecular FormulaC22H30
Molecular Weight294.48 g/mol
Exact Mass294.23
IUPAC Name1,3-ditert-butyl-2-(2,5-dimethylphenyl)benzene
SMILESCc1ccc(C)c(-c2c(C(C)(C)C)cccc2C(C)(C)C)c1
InChIInChI=1S/C22H30/c1-15-12-13-16(2)17(14-15)20-18(21(3,4)5)10-9-11-19(20)22(6,7)8/h9-14H,1-8H3
InChIKeyDMUUYLIRAGQWJO-UHFFFAOYSA-N
XLogP6.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.48
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,3-ditert-butyl-2-(2,5-dimethylphenyl)benzene?
The IUPAC name of 1,3-ditert-butyl-2-(2,5-dimethylphenyl)benzene (CID 173061773) is 1,3-ditert-butyl-2-(2,5-dimethylphenyl)benzene.
What is the SMILES notation for 1,3-ditert-butyl-2-(2,5-dimethylphenyl)benzene?
The canonical SMILES for 1,3-ditert-butyl-2-(2,5-dimethylphenyl)benzene is Cc1ccc(C)c(-c2c(C(C)(C)C)cccc2C(C)(C)C)c1.
What is the InChIKey of 1,3-ditert-butyl-2-(2,5-dimethylphenyl)benzene?
The InChIKey is DMUUYLIRAGQWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30/c1-15-12-13-16(2)17(14-15)20-18(21(3,4)5)10-9-11-19(20)22(6,7)8/h9-14H,1-8H3.
What are the key properties of 1,3-ditert-butyl-2-(2,5-dimethylphenyl)benzene?
1,3-ditert-butyl-2-(2,5-dimethylphenyl)benzene has a molecular weight of 294.48 g/mol, XLogP of 6.57, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-ditert-butyl-2-(2,5-dimethylphenyl)benzene is sourced from PubChem (CID 173061773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).