1,4-ditert-butyl-2,5-bis(2-tert-butylphenyl)-3,6-bis(3,5-ditert-butylphenyl)benzene

C62H86 — CID 176589329

IUPAC1,4-ditert-butyl-2,5-bis(2-tert-butylphenyl)-3,6-bis(3,5-ditert-butylphenyl)benzene
SMILESCC(C)(C)c1cc(-c2c(-c3ccccc3C(C)(C)C)c(C(C)(C)C)c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c(-c3ccccc3C(C)(C)C)c2C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C62H86/c1-55(2,3)41-33-39(34-42(37-41)56(4,5)6)49-51(45-29-25-27-31-47(45)59(13,14)15)54(62(22,23)24)50(40-35-43(57(7,8)9)38-44(36-40)58(10,11)12)52(53(49)61(19,20)21)46-30-26-28-32-48(46)60(16,17)18/h25-38H,1-24H3
InChIKeyZSCJIRSLQXNQNE-UHFFFAOYSA-N
MW831.37 g/mol
LogP18.73
Rot. Bonds4

About 1,4-ditert-butyl-2,5-bis(2-tert-butylphenyl)-3,6-bis(3,5-ditert-butylphenyl)benzene

1,4-ditert-butyl-2,5-bis(2-tert-butylphenyl)-3,6-bis(3,5-ditert-butylphenyl)benzene (PubChem CID 176589329) has the molecular formula C62H86 and a molecular weight of 831.37 g/mol. Its IUPAC name is 1,4-ditert-butyl-2,5-bis(2-tert-butylphenyl)-3,6-bis(3,5-ditert-butylphenyl)benzene.

Molecular Properties

Compound Name1,4-ditert-butyl-2,5-bis(2-tert-butylphenyl)-3,6-bis(3,5-ditert-butylphenyl)benzene
PubChem CID176589329
Molecular FormulaC62H86
Molecular Weight831.37 g/mol
Exact Mass830.67
IUPAC Name1,4-ditert-butyl-2,5-bis(2-tert-butylphenyl)-3,6-bis(3,5-ditert-butylphenyl)benzene
SMILESCC(C)(C)c1cc(-c2c(-c3ccccc3C(C)(C)C)c(C(C)(C)C)c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c(-c3ccccc3C(C)(C)C)c2C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C62H86/c1-55(2,3)41-33-39(34-42(37-41)56(4,5)6)49-51(45-29-25-27-31-47(45)59(13,14)15)54(62(22,23)24)50(40-35-43(57(7,8)9)38-44(36-40)58(10,11)12)52(53(49)61(19,20)21)46-30-26-28-32-48(46)60(16,17)18/h25-38H,1-24H3
InChIKeyZSCJIRSLQXNQNE-UHFFFAOYSA-N
XLogP18.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.37
LogP ≤ 518.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1,2,3,4,5-pentatert-butyl-6-[2-(2-tert-butylphenyl)-3,4,5,6-tetraphenylphenyl]benzene
CID 90735400
1-tert-butyl-2-(2-tert-butylphenyl)benzene;phosphane
CID 67329738
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
[4,5-ditert-butyl-2,3-bis(2-tert-butylphenyl)phenyl] dihydrogen phosphite
CID 87207015
1-(2-tert-butylphenyl)-2,3,4,5,6-pentafluorobenzene
CID 54238945
2-[3,5-bis(2-tert-butylphenyl)phenyl]-1,3-bis(2-tert-butylphenyl)-5-(trifluoromethyl)benzene
CID 176828165
1,2-ditert-butyl-3-(4-phenylphenyl)benzene
CID 19802295
3-[4-tert-butyl-2,6-bis(2-tert-butylphenyl)phenyl]pyridine
CID 176828009
9-tert-butyl-2-(3,5-ditert-butylphenyl)-10-naphthalen-1-ylanthracene
CID 123207711
1-tert-butyl-5,5-dimethylbenzo[b][1]benzosilole
CID 168834764
1-tert-butyl-2-(4-propan-2-ylphenyl)benzene
CID 58258601

Frequently Asked Questions

What is the IUPAC name of 1,4-ditert-butyl-2,5-bis(2-tert-butylphenyl)-3,6-bis(3,5-ditert-butylphenyl)benzene?
The IUPAC name of 1,4-ditert-butyl-2,5-bis(2-tert-butylphenyl)-3,6-bis(3,5-ditert-butylphenyl)benzene (CID 176589329) is 1,4-ditert-butyl-2,5-bis(2-tert-butylphenyl)-3,6-bis(3,5-ditert-butylphenyl)benzene.
What is the SMILES notation for 1,4-ditert-butyl-2,5-bis(2-tert-butylphenyl)-3,6-bis(3,5-ditert-butylphenyl)benzene?
The canonical SMILES for 1,4-ditert-butyl-2,5-bis(2-tert-butylphenyl)-3,6-bis(3,5-ditert-butylphenyl)benzene is CC(C)(C)c1cc(-c2c(-c3ccccc3C(C)(C)C)c(C(C)(C)C)c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c(-c3ccccc3C(C)(C)C)c2C(C)(C)C)cc(C(C)(C)C)c1.
What is the InChIKey of 1,4-ditert-butyl-2,5-bis(2-tert-butylphenyl)-3,6-bis(3,5-ditert-butylphenyl)benzene?
The InChIKey is ZSCJIRSLQXNQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H86/c1-55(2,3)41-33-39(34-42(37-41)56(4,5)6)49-51(45-29-25-27-31-47(45)59(13,14)15)54(62(22,23)24)50(40-35-43(57(7,8)9)38-44(36-40)58(10,11)12)52(53(49)61(19,20)21)46-30-26-28-32-48(46)60(16,17)18/h25-38H,1-24H3.
What are the key properties of 1,4-ditert-butyl-2,5-bis(2-tert-butylphenyl)-3,6-bis(3,5-ditert-butylphenyl)benzene?
1,4-ditert-butyl-2,5-bis(2-tert-butylphenyl)-3,6-bis(3,5-ditert-butylphenyl)benzene has a molecular weight of 831.37 g/mol, XLogP of 18.73, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-ditert-butyl-2,5-bis(2-tert-butylphenyl)-3,6-bis(3,5-ditert-butylphenyl)benzene is sourced from PubChem (CID 176589329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).