1-bromo-2-[2-bromo-4-tert-butyl-5-(4-phenylphenyl)phenyl]-5-tert-butyl-4-(4-phenylphenyl)benzene

C44H40Br2 — CID 11274114

IUPAC1-bromo-2-[2-bromo-4-tert-butyl-5-(4-phenylphenyl)phenyl]-5-tert-butyl-4-(4-phenylphenyl)benzene
SMILESCC(C)(C)c1cc(Br)c(-c2cc(-c3ccc(-c4ccccc4)cc3)c(C(C)(C)C)cc2Br)cc1-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C44H40Br2/c1-43(2,3)39-27-41(45)37(25-35(39)33-21-17-31(18-22-33)29-13-9-7-10-14-29)38-26-36(40(28-42(38)46)44(4,5)6)34-23-19-32(20-24-34)30-15-11-8-12-16-30/h7-28H,1-6H3
InChIKeyNYXBPPXYOLDXIX-UHFFFAOYSA-N
MW728.61 g/mol
LogP14.14
Rot. Bonds5

About 1-bromo-2-[2-bromo-4-tert-butyl-5-(4-phenylphenyl)phenyl]-5-tert-butyl-4-(4-phenylphenyl)benzene

1-bromo-2-[2-bromo-4-tert-butyl-5-(4-phenylphenyl)phenyl]-5-tert-butyl-4-(4-phenylphenyl)benzene (PubChem CID 11274114) has the molecular formula C44H40Br2 and a molecular weight of 728.61 g/mol. Its IUPAC name is 1-bromo-2-[2-bromo-4-tert-butyl-5-(4-phenylphenyl)phenyl]-5-tert-butyl-4-(4-phenylphenyl)benzene.

Molecular Properties

Compound Name1-bromo-2-[2-bromo-4-tert-butyl-5-(4-phenylphenyl)phenyl]-5-tert-butyl-4-(4-phenylphenyl)benzene
PubChem CID11274114
Molecular FormulaC44H40Br2
Molecular Weight728.61 g/mol
Exact Mass726.15
IUPAC Name1-bromo-2-[2-bromo-4-tert-butyl-5-(4-phenylphenyl)phenyl]-5-tert-butyl-4-(4-phenylphenyl)benzene
SMILESCC(C)(C)c1cc(Br)c(-c2cc(-c3ccc(-c4ccccc4)cc3)c(C(C)(C)C)cc2Br)cc1-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C44H40Br2/c1-43(2,3)39-27-41(45)37(25-35(39)33-21-17-31(18-22-33)29-13-9-7-10-14-29)38-26-36(40(28-42(38)46)44(4,5)6)34-23-19-32(20-24-34)30-15-11-8-12-16-30/h7-28H,1-6H3
InChIKeyNYXBPPXYOLDXIX-UHFFFAOYSA-N
XLogP14.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.61
LogP ≤ 514.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[2-bromo-4-tert-butyl-5-(4-phenylphenyl)phenyl]-5-tert-butyl-4-(4-phenylphenyl)benzene?
The IUPAC name of 1-bromo-2-[2-bromo-4-tert-butyl-5-(4-phenylphenyl)phenyl]-5-tert-butyl-4-(4-phenylphenyl)benzene (CID 11274114) is 1-bromo-2-[2-bromo-4-tert-butyl-5-(4-phenylphenyl)phenyl]-5-tert-butyl-4-(4-phenylphenyl)benzene.
What is the SMILES notation for 1-bromo-2-[2-bromo-4-tert-butyl-5-(4-phenylphenyl)phenyl]-5-tert-butyl-4-(4-phenylphenyl)benzene?
The canonical SMILES for 1-bromo-2-[2-bromo-4-tert-butyl-5-(4-phenylphenyl)phenyl]-5-tert-butyl-4-(4-phenylphenyl)benzene is CC(C)(C)c1cc(Br)c(-c2cc(-c3ccc(-c4ccccc4)cc3)c(C(C)(C)C)cc2Br)cc1-c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1-bromo-2-[2-bromo-4-tert-butyl-5-(4-phenylphenyl)phenyl]-5-tert-butyl-4-(4-phenylphenyl)benzene?
The InChIKey is NYXBPPXYOLDXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H40Br2/c1-43(2,3)39-27-41(45)37(25-35(39)33-21-17-31(18-22-33)29-13-9-7-10-14-29)38-26-36(40(28-42(38)46)44(4,5)6)34-23-19-32(20-24-34)30-15-11-8-12-16-30/h7-28H,1-6H3.
What are the key properties of 1-bromo-2-[2-bromo-4-tert-butyl-5-(4-phenylphenyl)phenyl]-5-tert-butyl-4-(4-phenylphenyl)benzene?
1-bromo-2-[2-bromo-4-tert-butyl-5-(4-phenylphenyl)phenyl]-5-tert-butyl-4-(4-phenylphenyl)benzene has a molecular weight of 728.61 g/mol, XLogP of 14.14, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[2-bromo-4-tert-butyl-5-(4-phenylphenyl)phenyl]-5-tert-butyl-4-(4-phenylphenyl)benzene is sourced from PubChem (CID 11274114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).