1-bromo-4-tert-butyl-2-(2-methylpropyl)benzene;1-tert-butyl-3-(2-methylpropyl)benzene

C28H43Br — CID 163429812

IUPAC1-bromo-4-tert-butyl-2-(2-methylpropyl)benzene;1-tert-butyl-3-(2-methylpropyl)benzene
SMILESCC(C)Cc1cc(C(C)(C)C)ccc1Br.CC(C)Cc1cccc(C(C)(C)C)c1
InChIInChI=1S/C14H21Br.C14H22/c1-10(2)8-11-9-12(14(3,4)5)6-7-13(11)15;1-11(2)9-12-7-6-8-13(10-12)14(3,4)5/h6-7,9-10H,8H2,1-5H3;6-8,10-11H,9H2,1-5H3
InChIKeyAPNKQFIKJGRRMA-UHFFFAOYSA-N
MW459.56 g/mol
LogP9.13
Rot. Bonds4

About 1-bromo-4-tert-butyl-2-(2-methylpropyl)benzene;1-tert-butyl-3-(2-methylpropyl)benzene

1-bromo-4-tert-butyl-2-(2-methylpropyl)benzene;1-tert-butyl-3-(2-methylpropyl)benzene (PubChem CID 163429812) has the molecular formula C28H43Br and a molecular weight of 459.56 g/mol. Its IUPAC name is 1-bromo-4-tert-butyl-2-(2-methylpropyl)benzene;1-tert-butyl-3-(2-methylpropyl)benzene.

Molecular Properties

Compound Name1-bromo-4-tert-butyl-2-(2-methylpropyl)benzene;1-tert-butyl-3-(2-methylpropyl)benzene
PubChem CID163429812
Molecular FormulaC28H43Br
Molecular Weight459.56 g/mol
Exact Mass458.25
IUPAC Name1-bromo-4-tert-butyl-2-(2-methylpropyl)benzene;1-tert-butyl-3-(2-methylpropyl)benzene
SMILESCC(C)Cc1cc(C(C)(C)C)ccc1Br.CC(C)Cc1cccc(C(C)(C)C)c1
InChIInChI=1S/C14H21Br.C14H22/c1-10(2)8-11-9-12(14(3,4)5)6-7-13(11)15;1-11(2)9-12-7-6-8-13(10-12)14(3,4)5/h6-7,9-10H,8H2,1-5H3;6-8,10-11H,9H2,1-5H3
InChIKeyAPNKQFIKJGRRMA-UHFFFAOYSA-N
XLogP9.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.56
LogP ≤ 59.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-tert-butyl-2-(2-methylpropyl)benzene;1-tert-butyl-3-(2-methylpropyl)benzene?
The IUPAC name of 1-bromo-4-tert-butyl-2-(2-methylpropyl)benzene;1-tert-butyl-3-(2-methylpropyl)benzene (CID 163429812) is 1-bromo-4-tert-butyl-2-(2-methylpropyl)benzene;1-tert-butyl-3-(2-methylpropyl)benzene.
What is the SMILES notation for 1-bromo-4-tert-butyl-2-(2-methylpropyl)benzene;1-tert-butyl-3-(2-methylpropyl)benzene?
The canonical SMILES for 1-bromo-4-tert-butyl-2-(2-methylpropyl)benzene;1-tert-butyl-3-(2-methylpropyl)benzene is CC(C)Cc1cc(C(C)(C)C)ccc1Br.CC(C)Cc1cccc(C(C)(C)C)c1.
What is the InChIKey of 1-bromo-4-tert-butyl-2-(2-methylpropyl)benzene;1-tert-butyl-3-(2-methylpropyl)benzene?
The InChIKey is APNKQFIKJGRRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21Br.C14H22/c1-10(2)8-11-9-12(14(3,4)5)6-7-13(11)15;1-11(2)9-12-7-6-8-13(10-12)14(3,4)5/h6-7,9-10H,8H2,1-5H3;6-8,10-11H,9H2,1-5H3.
What are the key properties of 1-bromo-4-tert-butyl-2-(2-methylpropyl)benzene;1-tert-butyl-3-(2-methylpropyl)benzene?
1-bromo-4-tert-butyl-2-(2-methylpropyl)benzene;1-tert-butyl-3-(2-methylpropyl)benzene has a molecular weight of 459.56 g/mol, XLogP of 9.13, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-tert-butyl-2-(2-methylpropyl)benzene;1-tert-butyl-3-(2-methylpropyl)benzene is sourced from PubChem (CID 163429812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).