1-bromo-2-(3,5-ditert-butylphenyl)-3-methylbenzene

C21H27Br — CID 170160671

IUPAC1-bromo-2-(3,5-ditert-butylphenyl)-3-methylbenzene
SMILESCc1cccc(Br)c1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C21H27Br/c1-14-9-8-10-18(22)19(14)15-11-16(20(2,3)4)13-17(12-15)21(5,6)7/h8-13H,1-7H3
InChIKeyXNHZLCAZKDOXIX-UHFFFAOYSA-N
MW359.35 g/mol
LogP7.02
Rot. Bonds1

About 1-bromo-2-(3,5-ditert-butylphenyl)-3-methylbenzene

1-bromo-2-(3,5-ditert-butylphenyl)-3-methylbenzene (PubChem CID 170160671) has the molecular formula C21H27Br and a molecular weight of 359.35 g/mol. Its IUPAC name is 1-bromo-2-(3,5-ditert-butylphenyl)-3-methylbenzene.

Molecular Properties

Compound Name1-bromo-2-(3,5-ditert-butylphenyl)-3-methylbenzene
PubChem CID170160671
Molecular FormulaC21H27Br
Molecular Weight359.35 g/mol
Exact Mass358.13
IUPAC Name1-bromo-2-(3,5-ditert-butylphenyl)-3-methylbenzene
SMILESCc1cccc(Br)c1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C21H27Br/c1-14-9-8-10-18(22)19(14)15-11-16(20(2,3)4)13-17(12-15)21(5,6)7/h8-13H,1-7H3
InChIKeyXNHZLCAZKDOXIX-UHFFFAOYSA-N
XLogP7.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.35
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(3,5-ditert-butylphenyl)-3-methylbenzene?
The IUPAC name of 1-bromo-2-(3,5-ditert-butylphenyl)-3-methylbenzene (CID 170160671) is 1-bromo-2-(3,5-ditert-butylphenyl)-3-methylbenzene.
What is the SMILES notation for 1-bromo-2-(3,5-ditert-butylphenyl)-3-methylbenzene?
The canonical SMILES for 1-bromo-2-(3,5-ditert-butylphenyl)-3-methylbenzene is Cc1cccc(Br)c1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1.
What is the InChIKey of 1-bromo-2-(3,5-ditert-butylphenyl)-3-methylbenzene?
The InChIKey is XNHZLCAZKDOXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27Br/c1-14-9-8-10-18(22)19(14)15-11-16(20(2,3)4)13-17(12-15)21(5,6)7/h8-13H,1-7H3.
What are the key properties of 1-bromo-2-(3,5-ditert-butylphenyl)-3-methylbenzene?
1-bromo-2-(3,5-ditert-butylphenyl)-3-methylbenzene has a molecular weight of 359.35 g/mol, XLogP of 7.02, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(3,5-ditert-butylphenyl)-3-methylbenzene is sourced from PubChem (CID 170160671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).