1,4-bis(2-tert-butylphenyl)-2,5-dichloro-3,6-dideuteriobenzene

C26H28Cl2 — CID 176589272

IUPAC1,4-bis(2-tert-butylphenyl)-2,5-dichloro-3,6-dideuteriobenzene
SMILES[2H]c1c(Cl)c(-c2ccccc2C(C)(C)C)c([2H])c(Cl)c1-c1ccccc1C(C)(C)C
InChIInChI=1S/C26H28Cl2/c1-25(2,3)21-13-9-7-11-17(21)19-15-24(28)20(16-23(19)27)18-12-8-10-14-22(18)26(4,5)6/h7-16H,1-6H3/i15D,16D
InChIKeyLDZAVIYCWPCXMB-RAHXUVGXSA-N
MW413.43 g/mol
LogP8.92
Rot. Bonds2

About 1,4-bis(2-tert-butylphenyl)-2,5-dichloro-3,6-dideuteriobenzene

1,4-bis(2-tert-butylphenyl)-2,5-dichloro-3,6-dideuteriobenzene (PubChem CID 176589272) has the molecular formula C26H28Cl2 and a molecular weight of 413.43 g/mol. Its IUPAC name is 1,4-bis(2-tert-butylphenyl)-2,5-dichloro-3,6-dideuteriobenzene.

Molecular Properties

Compound Name1,4-bis(2-tert-butylphenyl)-2,5-dichloro-3,6-dideuteriobenzene
PubChem CID176589272
Molecular FormulaC26H28Cl2
Molecular Weight413.43 g/mol
Exact Mass412.17
IUPAC Name1,4-bis(2-tert-butylphenyl)-2,5-dichloro-3,6-dideuteriobenzene
SMILES[2H]c1c(Cl)c(-c2ccccc2C(C)(C)C)c([2H])c(Cl)c1-c1ccccc1C(C)(C)C
InChIInChI=1S/C26H28Cl2/c1-25(2,3)21-13-9-7-11-17(21)19-15-24(28)20(16-23(19)27)18-12-8-10-14-22(18)26(4,5)6/h7-16H,1-6H3/i15D,16D
InChIKeyLDZAVIYCWPCXMB-RAHXUVGXSA-N
XLogP8.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.43
LogP ≤ 58.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-tert-butyl-2-(2-tert-butylphenyl)benzene;phosphane
CID 67329738
1-(2-tert-butylphenyl)-2,3-dichlorobenzene
CID 67807125
1,4-bis[3,5-bis(2-tert-butylphenyl)phenyl]-2,5-bis[2-(2-tert-butylphenyl)phenyl]-3,6-dideuteriobenzene
CID 176589189
1,4-dideuterio-2,3,5,6-tetrakis[2-(2,6-ditert-butylphenyl)phenyl]benzene
CID 176589199
1-(2-tert-butylphenyl)-2,3,4,5,6-pentadeuteriobenzene
CID 140946173
CID 175472927
CID 175472927
1-tert-butyl-2-[4-(4-phenylphenyl)phenyl]benzene
CID 141150554
1-tert-butyl-2-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]benzene
CID 141427914
1-tert-butyl-2-(4-propan-2-ylphenyl)benzene
CID 58258601
1-(2-tert-butylphenyl)-2,3,4,5,6-pentafluorobenzene
CID 54238945
tris(1,2-ditert-butylbenzene);methanol
CID 175055057
2,3-ditert-butyltetraphenylene
CID 166497085

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(2-tert-butylphenyl)-2,5-dichloro-3,6-dideuteriobenzene?
The IUPAC name of 1,4-bis(2-tert-butylphenyl)-2,5-dichloro-3,6-dideuteriobenzene (CID 176589272) is 1,4-bis(2-tert-butylphenyl)-2,5-dichloro-3,6-dideuteriobenzene.
What is the SMILES notation for 1,4-bis(2-tert-butylphenyl)-2,5-dichloro-3,6-dideuteriobenzene?
The canonical SMILES for 1,4-bis(2-tert-butylphenyl)-2,5-dichloro-3,6-dideuteriobenzene is [2H]c1c(Cl)c(-c2ccccc2C(C)(C)C)c([2H])c(Cl)c1-c1ccccc1C(C)(C)C.
What is the InChIKey of 1,4-bis(2-tert-butylphenyl)-2,5-dichloro-3,6-dideuteriobenzene?
The InChIKey is LDZAVIYCWPCXMB-RAHXUVGXSA-N. The full InChI is InChI=1S/C26H28Cl2/c1-25(2,3)21-13-9-7-11-17(21)19-15-24(28)20(16-23(19)27)18-12-8-10-14-22(18)26(4,5)6/h7-16H,1-6H3/i15D,16D.
What are the key properties of 1,4-bis(2-tert-butylphenyl)-2,5-dichloro-3,6-dideuteriobenzene?
1,4-bis(2-tert-butylphenyl)-2,5-dichloro-3,6-dideuteriobenzene has a molecular weight of 413.43 g/mol, XLogP of 8.92, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(2-tert-butylphenyl)-2,5-dichloro-3,6-dideuteriobenzene is sourced from PubChem (CID 176589272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).