1-bromo-2,3-bis(4-tert-butylphenyl)benzene

C26H29Br — CID 141112588

IUPAC1-bromo-2,3-bis(4-tert-butylphenyl)benzene
SMILESCC(C)(C)c1ccc(-c2cccc(Br)c2-c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C26H29Br/c1-25(2,3)20-14-10-18(11-15-20)22-8-7-9-23(27)24(22)19-12-16-21(17-13-19)26(4,5)6/h7-17H,1-6H3
InChIKeyPTAHISSHVFZFSZ-UHFFFAOYSA-N
MW421.42 g/mol
LogP8.38
Rot. Bonds2

About 1-bromo-2,3-bis(4-tert-butylphenyl)benzene

1-bromo-2,3-bis(4-tert-butylphenyl)benzene (PubChem CID 141112588) has the molecular formula C26H29Br and a molecular weight of 421.42 g/mol. Its IUPAC name is 1-bromo-2,3-bis(4-tert-butylphenyl)benzene.

Molecular Properties

Compound Name1-bromo-2,3-bis(4-tert-butylphenyl)benzene
PubChem CID141112588
Molecular FormulaC26H29Br
Molecular Weight421.42 g/mol
Exact Mass420.15
IUPAC Name1-bromo-2,3-bis(4-tert-butylphenyl)benzene
SMILESCC(C)(C)c1ccc(-c2cccc(Br)c2-c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C26H29Br/c1-25(2,3)20-14-10-18(11-15-20)22-8-7-9-23(27)24(22)19-12-16-21(17-13-19)26(4,5)6/h7-17H,1-6H3
InChIKeyPTAHISSHVFZFSZ-UHFFFAOYSA-N
XLogP8.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.42
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1-bromo-2,3-bis(4-tert-butylphenyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2,3-bis(4-tert-butylphenyl)benzene?
The IUPAC name of 1-bromo-2,3-bis(4-tert-butylphenyl)benzene (CID 141112588) is 1-bromo-2,3-bis(4-tert-butylphenyl)benzene.
What is the SMILES notation for 1-bromo-2,3-bis(4-tert-butylphenyl)benzene?
The canonical SMILES for 1-bromo-2,3-bis(4-tert-butylphenyl)benzene is CC(C)(C)c1ccc(-c2cccc(Br)c2-c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 1-bromo-2,3-bis(4-tert-butylphenyl)benzene?
The InChIKey is PTAHISSHVFZFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29Br/c1-25(2,3)20-14-10-18(11-15-20)22-8-7-9-23(27)24(22)19-12-16-21(17-13-19)26(4,5)6/h7-17H,1-6H3.
What are the key properties of 1-bromo-2,3-bis(4-tert-butylphenyl)benzene?
1-bromo-2,3-bis(4-tert-butylphenyl)benzene has a molecular weight of 421.42 g/mol, XLogP of 8.38, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2,3-bis(4-tert-butylphenyl)benzene is sourced from PubChem (CID 141112588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).