1-[3,5-bis(2-bromophenyl)phenyl]-2-bromo-4-tert-butylbenzene

C28H23Br3 — CID 134191319

IUPAC1-[3,5-bis(2-bromophenyl)phenyl]-2-bromo-4-tert-butylbenzene
SMILESCC(C)(C)c1ccc(-c2cc(-c3ccccc3Br)cc(-c3ccccc3Br)c2)c(Br)c1
InChIInChI=1S/C28H23Br3/c1-28(2,3)21-12-13-24(27(31)17-21)20-15-18(22-8-4-6-10-25(22)29)14-19(16-20)23-9-5-7-11-26(23)30/h4-17H,1-3H3
InChIKeyKATCZFWYVQKBFD-UHFFFAOYSA-N
MW599.20 g/mol
LogP10.27
Rot. Bonds3

About 1-[3,5-bis(2-bromophenyl)phenyl]-2-bromo-4-tert-butylbenzene

1-[3,5-bis(2-bromophenyl)phenyl]-2-bromo-4-tert-butylbenzene (PubChem CID 134191319) has the molecular formula C28H23Br3 and a molecular weight of 599.20 g/mol. Its IUPAC name is 1-[3,5-bis(2-bromophenyl)phenyl]-2-bromo-4-tert-butylbenzene.

Molecular Properties

Compound Name1-[3,5-bis(2-bromophenyl)phenyl]-2-bromo-4-tert-butylbenzene
PubChem CID134191319
Molecular FormulaC28H23Br3
Molecular Weight599.20 g/mol
Exact Mass595.93
IUPAC Name1-[3,5-bis(2-bromophenyl)phenyl]-2-bromo-4-tert-butylbenzene
SMILESCC(C)(C)c1ccc(-c2cc(-c3ccccc3Br)cc(-c3ccccc3Br)c2)c(Br)c1
InChIInChI=1S/C28H23Br3/c1-28(2,3)21-12-13-24(27(31)17-21)20-15-18(22-8-4-6-10-25(22)29)14-19(16-20)23-9-5-7-11-26(23)30/h4-17H,1-3H3
InChIKeyKATCZFWYVQKBFD-UHFFFAOYSA-N
XLogP10.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.20
LogP ≤ 510.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-(2-bromo-4-tert-butylphenyl)-3-(2-bromophenyl)-5-(2-methylphenyl)benzene
CID 139352170
2-bromo-4-tert-butyl-1-(4-methylphenyl)benzene
CID 164892740
2,10-ditert-butyltetraphenylene
CID 159208403
4-tert-butyl-1,2-diphenylbenzene;sulfane
CID 174786417
5-(2-bromophenyl)-2-fluoro-1,3-dimethylbenzene
CID 54136106
9'-bromo-2-tert-butylspiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]
CID 153288141
3-bromo-7,10-ditert-butyltricyclo[4.2.2.22,5]dodeca-1(9),2,4,6(10),7,11-hexaene
CID 56636471
1-(3-tert-butylphenyl)-3,5-bis(2-phenylphenyl)benzene
CID 140865937
1-bromo-2,3-bis(4-tert-butylphenyl)benzene
CID 141112588
2-[4-[2-[3,5-bis[2-[2-bromo-4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]phenyl]phenyl]-3-bromophenyl]-4-methyl-5-phenylpyridine
CID 140838831
2-[2-[3,5-bis(2-bromophenyl)phenyl]phenyl]-1,3-dioxolane
CID 177395730
1,2-bis(3-tert-butylphenyl)benzene
CID 164767999

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(2-bromophenyl)phenyl]-2-bromo-4-tert-butylbenzene?
The IUPAC name of 1-[3,5-bis(2-bromophenyl)phenyl]-2-bromo-4-tert-butylbenzene (CID 134191319) is 1-[3,5-bis(2-bromophenyl)phenyl]-2-bromo-4-tert-butylbenzene.
What is the SMILES notation for 1-[3,5-bis(2-bromophenyl)phenyl]-2-bromo-4-tert-butylbenzene?
The canonical SMILES for 1-[3,5-bis(2-bromophenyl)phenyl]-2-bromo-4-tert-butylbenzene is CC(C)(C)c1ccc(-c2cc(-c3ccccc3Br)cc(-c3ccccc3Br)c2)c(Br)c1.
What is the InChIKey of 1-[3,5-bis(2-bromophenyl)phenyl]-2-bromo-4-tert-butylbenzene?
The InChIKey is KATCZFWYVQKBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23Br3/c1-28(2,3)21-12-13-24(27(31)17-21)20-15-18(22-8-4-6-10-25(22)29)14-19(16-20)23-9-5-7-11-26(23)30/h4-17H,1-3H3.
What are the key properties of 1-[3,5-bis(2-bromophenyl)phenyl]-2-bromo-4-tert-butylbenzene?
1-[3,5-bis(2-bromophenyl)phenyl]-2-bromo-4-tert-butylbenzene has a molecular weight of 599.20 g/mol, XLogP of 10.27, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(2-bromophenyl)phenyl]-2-bromo-4-tert-butylbenzene is sourced from PubChem (CID 134191319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).