1,4-dideuterio-2,3,5,6-tetrakis[2-(2,6-ditert-butylphenyl)phenyl]benzene

C86H102 — CID 176589199

IUPAC1,4-dideuterio-2,3,5,6-tetrakis[2-(2,6-ditert-butylphenyl)phenyl]benzene
SMILES[2H]c1c(-c2ccccc2-c2c(C(C)(C)C)cccc2C(C)(C)C)c(-c2ccccc2-c2c(C(C)(C)C)cccc2C(C)(C)C)c([2H])c(-c2ccccc2-c2c(C(C)(C)C)cccc2C(C)(C)C)c1-c1ccccc1-c1c(C(C)(C)C)cccc1C(C)(C)C
InChIInChI=1S/C86H102/c1-79(2,3)67-45-33-46-68(80(4,5)6)75(67)59-41-29-25-37-55(59)63-53-65(57-39-27-31-43-61(57)77-71(83(13,14)15)49-35-50-72(77)84(16,17)18)66(58-40-28-32-44-62(58)78-73(85(19,20)21)51-36-52-74(78)86(22,23)24)54-64(63)56-38-26-30-42-60(56)76-69(81(7,8)9)47-34-48-70(76)82(10,11)12/h25-54H,1-24H3/i53D,54D
InChIKeyDJDJMQMJGNRGRO-HXDDCIIVSA-N
MW1137.77 g/mol
LogP25.40
Rot. Bonds8

About 1,4-dideuterio-2,3,5,6-tetrakis[2-(2,6-ditert-butylphenyl)phenyl]benzene

1,4-dideuterio-2,3,5,6-tetrakis[2-(2,6-ditert-butylphenyl)phenyl]benzene (PubChem CID 176589199) has the molecular formula C86H102 and a molecular weight of 1137.77 g/mol. Its IUPAC name is 1,4-dideuterio-2,3,5,6-tetrakis[2-(2,6-ditert-butylphenyl)phenyl]benzene.

Molecular Properties

Compound Name1,4-dideuterio-2,3,5,6-tetrakis[2-(2,6-ditert-butylphenyl)phenyl]benzene
PubChem CID176589199
Molecular FormulaC86H102
Molecular Weight1137.77 g/mol
Exact Mass1136.81
IUPAC Name1,4-dideuterio-2,3,5,6-tetrakis[2-(2,6-ditert-butylphenyl)phenyl]benzene
SMILES[2H]c1c(-c2ccccc2-c2c(C(C)(C)C)cccc2C(C)(C)C)c(-c2ccccc2-c2c(C(C)(C)C)cccc2C(C)(C)C)c([2H])c(-c2ccccc2-c2c(C(C)(C)C)cccc2C(C)(C)C)c1-c1ccccc1-c1c(C(C)(C)C)cccc1C(C)(C)C
InChIInChI=1S/C86H102/c1-79(2,3)67-45-33-46-68(80(4,5)6)75(67)59-41-29-25-37-55(59)63-53-65(57-39-27-31-43-61(57)77-71(83(13,14)15)49-35-50-72(77)84(16,17)18)66(58-40-28-32-44-62(58)78-73(85(19,20)21)51-36-52-74(78)86(22,23)24)54-64(63)56-38-26-30-42-60(56)76-69(81(7,8)9)47-34-48-70(76)82(10,11)12/h25-54H,1-24H3/i53D,54D
InChIKeyDJDJMQMJGNRGRO-HXDDCIIVSA-N
XLogP25.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001137.77
LogP ≤ 525.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1,4-bis[3,5-bis(2-tert-butylphenyl)phenyl]-2,5-bis[2-(2-tert-butylphenyl)phenyl]-3,6-dideuteriobenzene
CID 176589189
3-[2-(2,6-ditert-butylphenyl)phenyl]-2-[3-[2-(2,6-ditert-butylphenyl)phenyl]-2-pyridinyl]pyridine
CID 71076216
1-(2-tert-butylphenyl)-2,3,4,5,6-pentadeuteriobenzene
CID 140946173
1,4-bis(2-tert-butylphenyl)-2,5-dichloro-3,6-dideuteriobenzene
CID 176589272
1-bromo-2-(2-bromophenyl)-3-tert-butylbenzene
CID 19867481
1-tert-butyl-2-(2-tert-butylphenyl)benzene;phosphane
CID 67329738
1-tert-butyl-5,5-dimethylbenzo[b][1]benzosilole
CID 168834764
2,3-ditert-butyltetraphenylene
CID 166497085
1,2,4,5-tetrakis(2,6-ditert-butylphenyl)-3-phenylbenzene
CID 141273457
CID 175472927
CID 175472927
4-tert-butyl-2-benzofuran-1,3-dione
CID 54013272
1,3-ditert-butyl-2-(2,5-dimethylphenyl)benzene
CID 173061773

Frequently Asked Questions

What is the IUPAC name of 1,4-dideuterio-2,3,5,6-tetrakis[2-(2,6-ditert-butylphenyl)phenyl]benzene?
The IUPAC name of 1,4-dideuterio-2,3,5,6-tetrakis[2-(2,6-ditert-butylphenyl)phenyl]benzene (CID 176589199) is 1,4-dideuterio-2,3,5,6-tetrakis[2-(2,6-ditert-butylphenyl)phenyl]benzene.
What is the SMILES notation for 1,4-dideuterio-2,3,5,6-tetrakis[2-(2,6-ditert-butylphenyl)phenyl]benzene?
The canonical SMILES for 1,4-dideuterio-2,3,5,6-tetrakis[2-(2,6-ditert-butylphenyl)phenyl]benzene is [2H]c1c(-c2ccccc2-c2c(C(C)(C)C)cccc2C(C)(C)C)c(-c2ccccc2-c2c(C(C)(C)C)cccc2C(C)(C)C)c([2H])c(-c2ccccc2-c2c(C(C)(C)C)cccc2C(C)(C)C)c1-c1ccccc1-c1c(C(C)(C)C)cccc1C(C)(C)C.
What is the InChIKey of 1,4-dideuterio-2,3,5,6-tetrakis[2-(2,6-ditert-butylphenyl)phenyl]benzene?
The InChIKey is DJDJMQMJGNRGRO-HXDDCIIVSA-N. The full InChI is InChI=1S/C86H102/c1-79(2,3)67-45-33-46-68(80(4,5)6)75(67)59-41-29-25-37-55(59)63-53-65(57-39-27-31-43-61(57)77-71(83(13,14)15)49-35-50-72(77)84(16,17)18)66(58-40-28-32-44-62(58)78-73(85(19,20)21)51-36-52-74(78)86(22,23)24)54-64(63)56-38-26-30-42-60(56)76-69(81(7,8)9)47-34-48-70(76)82(10,11)12/h25-54H,1-24H3/i53D,54D.
What are the key properties of 1,4-dideuterio-2,3,5,6-tetrakis[2-(2,6-ditert-butylphenyl)phenyl]benzene?
1,4-dideuterio-2,3,5,6-tetrakis[2-(2,6-ditert-butylphenyl)phenyl]benzene has a molecular weight of 1137.77 g/mol, XLogP of 25.40, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dideuterio-2,3,5,6-tetrakis[2-(2,6-ditert-butylphenyl)phenyl]benzene is sourced from PubChem (CID 176589199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).