1,4-bis(4-bromophenyl)-2,3,5,6-tetrakis(4-tert-butylphenyl)benzene

C58H60Br2 — CID 25243519

IUPAC1,4-bis(4-bromophenyl)-2,3,5,6-tetrakis(4-tert-butylphenyl)benzene
SMILESCC(C)(C)c1ccc(-c2c(-c3ccc(Br)cc3)c(-c3ccc(C(C)(C)C)cc3)c(-c3ccc(C(C)(C)C)cc3)c(-c3ccc(Br)cc3)c2-c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C58H60Br2/c1-55(2,3)43-25-13-37(14-26-43)49-50(38-15-27-44(28-16-38)56(4,5)6)54(42-23-35-48(60)36-24-42)52(40-19-31-46(32-20-40)58(10,11)12)51(53(49)41-21-33-47(59)34-22-41)39-17-29-45(30-18-39)57(7,8)9/h13-36H,1-12H3
InChIKeyOADRCLHQIHSFMW-UHFFFAOYSA-N
MW916.93 g/mol
LogP18.40
Rot. Bonds6

About 1,4-bis(4-bromophenyl)-2,3,5,6-tetrakis(4-tert-butylphenyl)benzene

1,4-bis(4-bromophenyl)-2,3,5,6-tetrakis(4-tert-butylphenyl)benzene (PubChem CID 25243519) has the molecular formula C58H60Br2 and a molecular weight of 916.93 g/mol. Its IUPAC name is 1,4-bis(4-bromophenyl)-2,3,5,6-tetrakis(4-tert-butylphenyl)benzene.

Molecular Properties

Compound Name1,4-bis(4-bromophenyl)-2,3,5,6-tetrakis(4-tert-butylphenyl)benzene
PubChem CID25243519
Molecular FormulaC58H60Br2
Molecular Weight916.93 g/mol
Exact Mass914.31
IUPAC Name1,4-bis(4-bromophenyl)-2,3,5,6-tetrakis(4-tert-butylphenyl)benzene
SMILESCC(C)(C)c1ccc(-c2c(-c3ccc(Br)cc3)c(-c3ccc(C(C)(C)C)cc3)c(-c3ccc(C(C)(C)C)cc3)c(-c3ccc(Br)cc3)c2-c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C58H60Br2/c1-55(2,3)43-25-13-37(14-26-43)49-50(38-15-27-44(28-16-38)56(4,5)6)54(42-23-35-48(60)36-24-42)52(40-19-31-46(32-20-40)58(10,11)12)51(53(49)41-21-33-47(59)34-22-41)39-17-29-45(30-18-39)57(7,8)9/h13-36H,1-12H3
InChIKeyOADRCLHQIHSFMW-UHFFFAOYSA-N
XLogP18.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500916.93
LogP ≤ 518.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis(4-bromophenyl)-2,3,5,6-tetrakis(4-tert-butylphenyl)benzene?
The IUPAC name of 1,4-bis(4-bromophenyl)-2,3,5,6-tetrakis(4-tert-butylphenyl)benzene (CID 25243519) is 1,4-bis(4-bromophenyl)-2,3,5,6-tetrakis(4-tert-butylphenyl)benzene.
What is the SMILES notation for 1,4-bis(4-bromophenyl)-2,3,5,6-tetrakis(4-tert-butylphenyl)benzene?
The canonical SMILES for 1,4-bis(4-bromophenyl)-2,3,5,6-tetrakis(4-tert-butylphenyl)benzene is CC(C)(C)c1ccc(-c2c(-c3ccc(Br)cc3)c(-c3ccc(C(C)(C)C)cc3)c(-c3ccc(C(C)(C)C)cc3)c(-c3ccc(Br)cc3)c2-c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 1,4-bis(4-bromophenyl)-2,3,5,6-tetrakis(4-tert-butylphenyl)benzene?
The InChIKey is OADRCLHQIHSFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H60Br2/c1-55(2,3)43-25-13-37(14-26-43)49-50(38-15-27-44(28-16-38)56(4,5)6)54(42-23-35-48(60)36-24-42)52(40-19-31-46(32-20-40)58(10,11)12)51(53(49)41-21-33-47(59)34-22-41)39-17-29-45(30-18-39)57(7,8)9/h13-36H,1-12H3.
What are the key properties of 1,4-bis(4-bromophenyl)-2,3,5,6-tetrakis(4-tert-butylphenyl)benzene?
1,4-bis(4-bromophenyl)-2,3,5,6-tetrakis(4-tert-butylphenyl)benzene has a molecular weight of 916.93 g/mol, XLogP of 18.40, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(4-bromophenyl)-2,3,5,6-tetrakis(4-tert-butylphenyl)benzene is sourced from PubChem (CID 25243519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).