1,3-ditert-butyl-5-[3-(3,5-ditert-butylphenyl)phenyl]benzene

C34H46 — CID 91456498

IUPAC1,3-ditert-butyl-5-[3-(3,5-ditert-butylphenyl)phenyl]benzene
SMILESCC(C)(C)c1cc(-c2cccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C34H46/c1-31(2,3)27-17-25(18-28(21-27)32(4,5)6)23-14-13-15-24(16-23)26-19-29(33(7,8)9)22-30(20-26)34(10,11)12/h13-22H,1-12H3
InChIKeyDBCIQFQAIQARER-UHFFFAOYSA-N
MW454.74 g/mol
LogP10.21
Rot. Bonds2

About 1,3-ditert-butyl-5-[3-(3,5-ditert-butylphenyl)phenyl]benzene

1,3-ditert-butyl-5-[3-(3,5-ditert-butylphenyl)phenyl]benzene (PubChem CID 91456498) has the molecular formula C34H46 and a molecular weight of 454.74 g/mol. Its IUPAC name is 1,3-ditert-butyl-5-[3-(3,5-ditert-butylphenyl)phenyl]benzene.

Molecular Properties

Compound Name1,3-ditert-butyl-5-[3-(3,5-ditert-butylphenyl)phenyl]benzene
PubChem CID91456498
Molecular FormulaC34H46
Molecular Weight454.74 g/mol
Exact Mass454.36
IUPAC Name1,3-ditert-butyl-5-[3-(3,5-ditert-butylphenyl)phenyl]benzene
SMILESCC(C)(C)c1cc(-c2cccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C34H46/c1-31(2,3)27-17-25(18-28(21-27)32(4,5)6)23-14-13-15-24(16-23)26-19-29(33(7,8)9)22-30(20-26)34(10,11)12/h13-22H,1-12H3
InChIKeyDBCIQFQAIQARER-UHFFFAOYSA-N
XLogP10.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.74
LogP ≤ 510.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,3-ditert-butyl-5-[3-(3,5-ditert-butylphenyl)phenyl]benzene?
The IUPAC name of 1,3-ditert-butyl-5-[3-(3,5-ditert-butylphenyl)phenyl]benzene (CID 91456498) is 1,3-ditert-butyl-5-[3-(3,5-ditert-butylphenyl)phenyl]benzene.
What is the SMILES notation for 1,3-ditert-butyl-5-[3-(3,5-ditert-butylphenyl)phenyl]benzene?
The canonical SMILES for 1,3-ditert-butyl-5-[3-(3,5-ditert-butylphenyl)phenyl]benzene is CC(C)(C)c1cc(-c2cccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2)cc(C(C)(C)C)c1.
What is the InChIKey of 1,3-ditert-butyl-5-[3-(3,5-ditert-butylphenyl)phenyl]benzene?
The InChIKey is DBCIQFQAIQARER-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46/c1-31(2,3)27-17-25(18-28(21-27)32(4,5)6)23-14-13-15-24(16-23)26-19-29(33(7,8)9)22-30(20-26)34(10,11)12/h13-22H,1-12H3.
What are the key properties of 1,3-ditert-butyl-5-[3-(3,5-ditert-butylphenyl)phenyl]benzene?
1,3-ditert-butyl-5-[3-(3,5-ditert-butylphenyl)phenyl]benzene has a molecular weight of 454.74 g/mol, XLogP of 10.21, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-ditert-butyl-5-[3-(3,5-ditert-butylphenyl)phenyl]benzene is sourced from PubChem (CID 91456498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).