1,4-bis[3,5-bis(2-tert-butylphenyl)phenyl]-2,5-bis[2-(2-tert-butylphenyl)phenyl]-3,6-dideuteriobenzene

C90H94 — CID 176589189

IUPAC1,4-bis[3,5-bis(2-tert-butylphenyl)phenyl]-2,5-bis[2-(2-tert-butylphenyl)phenyl]-3,6-dideuteriobenzene
SMILES[2H]c1c(-c2cc(-c3ccccc3C(C)(C)C)cc(-c3ccccc3C(C)(C)C)c2)c(-c2ccccc2-c2ccccc2C(C)(C)C)c([2H])c(-c2cc(-c3ccccc3C(C)(C)C)cc(-c3ccccc3C(C)(C)C)c2)c1-c1ccccc1-c1ccccc1C(C)(C)C
InChIInChI=1S/C90H94/c1-85(2,3)79-45-29-23-35-65(79)59-51-60(66-36-24-30-46-80(66)86(4,5)6)54-63(53-59)75-57-78(72-42-22-20-40-70(72)74-44-28-34-50-84(74)90(16,17)18)76(58-77(75)71-41-21-19-39-69(71)73-43-27-33-49-83(73)89(13,14)15)64-55-61(67-37-25-31-47-81(67)87(7,8)9)52-62(56-64)68-38-26-32-48-82(68)88(10,11)12/h19-58H,1-18H3/i57D,58D
InChIKeyOZNGNFGAENTAMP-OHYKBVSRSA-N
MW1177.75 g/mol
LogP26.14
Rot. Bonds10

About 1,4-bis[3,5-bis(2-tert-butylphenyl)phenyl]-2,5-bis[2-(2-tert-butylphenyl)phenyl]-3,6-dideuteriobenzene

1,4-bis[3,5-bis(2-tert-butylphenyl)phenyl]-2,5-bis[2-(2-tert-butylphenyl)phenyl]-3,6-dideuteriobenzene (PubChem CID 176589189) has the molecular formula C90H94 and a molecular weight of 1177.75 g/mol. Its IUPAC name is 1,4-bis[3,5-bis(2-tert-butylphenyl)phenyl]-2,5-bis[2-(2-tert-butylphenyl)phenyl]-3,6-dideuteriobenzene.

Molecular Properties

Compound Name1,4-bis[3,5-bis(2-tert-butylphenyl)phenyl]-2,5-bis[2-(2-tert-butylphenyl)phenyl]-3,6-dideuteriobenzene
PubChem CID176589189
Molecular FormulaC90H94
Molecular Weight1177.75 g/mol
Exact Mass1176.75
IUPAC Name1,4-bis[3,5-bis(2-tert-butylphenyl)phenyl]-2,5-bis[2-(2-tert-butylphenyl)phenyl]-3,6-dideuteriobenzene
SMILES[2H]c1c(-c2cc(-c3ccccc3C(C)(C)C)cc(-c3ccccc3C(C)(C)C)c2)c(-c2ccccc2-c2ccccc2C(C)(C)C)c([2H])c(-c2cc(-c3ccccc3C(C)(C)C)cc(-c3ccccc3C(C)(C)C)c2)c1-c1ccccc1-c1ccccc1C(C)(C)C
InChIInChI=1S/C90H94/c1-85(2,3)79-45-29-23-35-65(79)59-51-60(66-36-24-30-46-80(66)86(4,5)6)54-63(53-59)75-57-78(72-42-22-20-40-70(72)74-44-28-34-50-84(74)90(16,17)18)76(58-77(75)71-41-21-19-39-69(71)73-43-27-33-49-83(73)89(13,14)15)64-55-61(67-37-25-31-47-81(67)87(7,8)9)52-62(56-64)68-38-26-32-48-82(68)88(10,11)12/h19-58H,1-18H3/i57D,58D
InChIKeyOZNGNFGAENTAMP-OHYKBVSRSA-N
XLogP26.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001177.75
LogP ≤ 526.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis[3,5-bis(2-tert-butylphenyl)phenyl]-2,5-bis[2-(2-tert-butylphenyl)phenyl]-3,6-dideuteriobenzene?
The IUPAC name of 1,4-bis[3,5-bis(2-tert-butylphenyl)phenyl]-2,5-bis[2-(2-tert-butylphenyl)phenyl]-3,6-dideuteriobenzene (CID 176589189) is 1,4-bis[3,5-bis(2-tert-butylphenyl)phenyl]-2,5-bis[2-(2-tert-butylphenyl)phenyl]-3,6-dideuteriobenzene.
What is the SMILES notation for 1,4-bis[3,5-bis(2-tert-butylphenyl)phenyl]-2,5-bis[2-(2-tert-butylphenyl)phenyl]-3,6-dideuteriobenzene?
The canonical SMILES for 1,4-bis[3,5-bis(2-tert-butylphenyl)phenyl]-2,5-bis[2-(2-tert-butylphenyl)phenyl]-3,6-dideuteriobenzene is [2H]c1c(-c2cc(-c3ccccc3C(C)(C)C)cc(-c3ccccc3C(C)(C)C)c2)c(-c2ccccc2-c2ccccc2C(C)(C)C)c([2H])c(-c2cc(-c3ccccc3C(C)(C)C)cc(-c3ccccc3C(C)(C)C)c2)c1-c1ccccc1-c1ccccc1C(C)(C)C.
What is the InChIKey of 1,4-bis[3,5-bis(2-tert-butylphenyl)phenyl]-2,5-bis[2-(2-tert-butylphenyl)phenyl]-3,6-dideuteriobenzene?
The InChIKey is OZNGNFGAENTAMP-OHYKBVSRSA-N. The full InChI is InChI=1S/C90H94/c1-85(2,3)79-45-29-23-35-65(79)59-51-60(66-36-24-30-46-80(66)86(4,5)6)54-63(53-59)75-57-78(72-42-22-20-40-70(72)74-44-28-34-50-84(74)90(16,17)18)76(58-77(75)71-41-21-19-39-69(71)73-43-27-33-49-83(73)89(13,14)15)64-55-61(67-37-25-31-47-81(67)87(7,8)9)52-62(56-64)68-38-26-32-48-82(68)88(10,11)12/h19-58H,1-18H3/i57D,58D.
What are the key properties of 1,4-bis[3,5-bis(2-tert-butylphenyl)phenyl]-2,5-bis[2-(2-tert-butylphenyl)phenyl]-3,6-dideuteriobenzene?
1,4-bis[3,5-bis(2-tert-butylphenyl)phenyl]-2,5-bis[2-(2-tert-butylphenyl)phenyl]-3,6-dideuteriobenzene has a molecular weight of 1177.75 g/mol, XLogP of 26.14, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[3,5-bis(2-tert-butylphenyl)phenyl]-2,5-bis[2-(2-tert-butylphenyl)phenyl]-3,6-dideuteriobenzene is sourced from PubChem (CID 176589189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).