1,2,4,5-tetrakis(2,6-ditert-butylphenyl)-3-phenylbenzene

C68H90 — CID 141273457

IUPAC1,2,4,5-tetrakis(2,6-ditert-butylphenyl)-3-phenylbenzene
SMILESCC(C)(C)c1cccc(C(C)(C)C)c1-c1cc(-c2c(C(C)(C)C)cccc2C(C)(C)C)c(-c2c(C(C)(C)C)cccc2C(C)(C)C)c(-c2ccccc2)c1-c1c(C(C)(C)C)cccc1C(C)(C)C
InChIInChI=1S/C68H90/c1-61(2,3)46-34-28-35-47(62(4,5)6)55(46)44-42-45(56-48(63(7,8)9)36-29-37-49(56)64(10,11)12)58(60-52(67(19,20)21)40-31-41-53(60)68(22,23)24)54(43-32-26-25-27-33-43)57(44)59-50(65(13,14)15)38-30-39-51(59)66(16,17)18/h25-42H,1-24H3
InChIKeyLYRHXAYDZLIIJG-UHFFFAOYSA-N
MW907.47 g/mol
LogP20.40
Rot. Bonds5

About 1,2,4,5-tetrakis(2,6-ditert-butylphenyl)-3-phenylbenzene

1,2,4,5-tetrakis(2,6-ditert-butylphenyl)-3-phenylbenzene (PubChem CID 141273457) has the molecular formula C68H90 and a molecular weight of 907.47 g/mol. Its IUPAC name is 1,2,4,5-tetrakis(2,6-ditert-butylphenyl)-3-phenylbenzene.

Molecular Properties

Compound Name1,2,4,5-tetrakis(2,6-ditert-butylphenyl)-3-phenylbenzene
PubChem CID141273457
Molecular FormulaC68H90
Molecular Weight907.47 g/mol
Exact Mass906.70
IUPAC Name1,2,4,5-tetrakis(2,6-ditert-butylphenyl)-3-phenylbenzene
SMILESCC(C)(C)c1cccc(C(C)(C)C)c1-c1cc(-c2c(C(C)(C)C)cccc2C(C)(C)C)c(-c2c(C(C)(C)C)cccc2C(C)(C)C)c(-c2ccccc2)c1-c1c(C(C)(C)C)cccc1C(C)(C)C
InChIInChI=1S/C68H90/c1-61(2,3)46-34-28-35-47(62(4,5)6)55(46)44-42-45(56-48(63(7,8)9)36-29-37-49(56)64(10,11)12)58(60-52(67(19,20)21)40-31-41-53(60)68(22,23)24)54(43-32-26-25-27-33-43)57(44)59-50(65(13,14)15)38-30-39-51(59)66(16,17)18/h25-42H,1-24H3
InChIKeyLYRHXAYDZLIIJG-UHFFFAOYSA-N
XLogP20.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500907.47
LogP ≤ 520.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,2,4,5-tetrakis(2,6-ditert-butylphenyl)-3-phenylbenzene?
The IUPAC name of 1,2,4,5-tetrakis(2,6-ditert-butylphenyl)-3-phenylbenzene (CID 141273457) is 1,2,4,5-tetrakis(2,6-ditert-butylphenyl)-3-phenylbenzene.
What is the SMILES notation for 1,2,4,5-tetrakis(2,6-ditert-butylphenyl)-3-phenylbenzene?
The canonical SMILES for 1,2,4,5-tetrakis(2,6-ditert-butylphenyl)-3-phenylbenzene is CC(C)(C)c1cccc(C(C)(C)C)c1-c1cc(-c2c(C(C)(C)C)cccc2C(C)(C)C)c(-c2c(C(C)(C)C)cccc2C(C)(C)C)c(-c2ccccc2)c1-c1c(C(C)(C)C)cccc1C(C)(C)C.
What is the InChIKey of 1,2,4,5-tetrakis(2,6-ditert-butylphenyl)-3-phenylbenzene?
The InChIKey is LYRHXAYDZLIIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H90/c1-61(2,3)46-34-28-35-47(62(4,5)6)55(46)44-42-45(56-48(63(7,8)9)36-29-37-49(56)64(10,11)12)58(60-52(67(19,20)21)40-31-41-53(60)68(22,23)24)54(43-32-26-25-27-33-43)57(44)59-50(65(13,14)15)38-30-39-51(59)66(16,17)18/h25-42H,1-24H3.
What are the key properties of 1,2,4,5-tetrakis(2,6-ditert-butylphenyl)-3-phenylbenzene?
1,2,4,5-tetrakis(2,6-ditert-butylphenyl)-3-phenylbenzene has a molecular weight of 907.47 g/mol, XLogP of 20.40, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,5-tetrakis(2,6-ditert-butylphenyl)-3-phenylbenzene is sourced from PubChem (CID 141273457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).