1,2-ditert-butyl-4-[1-(3-tert-butylphenyl)propan-2-yl]benzene

C27H40 — CID 101326761

IUPAC1,2-ditert-butyl-4-[1-(3-tert-butylphenyl)propan-2-yl]benzene
SMILESCC(Cc1cccc(C(C)(C)C)c1)c1ccc(C(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C27H40/c1-19(16-20-12-11-13-22(17-20)25(2,3)4)21-14-15-23(26(5,6)7)24(18-21)27(8,9)10/h11-15,17-19H,16H2,1-10H3
InChIKeyZHTACJIRYUKEME-UHFFFAOYSA-N
MW364.62 g/mol
LogP7.93
Rot. Bonds3

About 1,2-ditert-butyl-4-[1-(3-tert-butylphenyl)propan-2-yl]benzene

1,2-ditert-butyl-4-[1-(3-tert-butylphenyl)propan-2-yl]benzene (PubChem CID 101326761) has the molecular formula C27H40 and a molecular weight of 364.62 g/mol. Its IUPAC name is 1,2-ditert-butyl-4-[1-(3-tert-butylphenyl)propan-2-yl]benzene.

Molecular Properties

Compound Name1,2-ditert-butyl-4-[1-(3-tert-butylphenyl)propan-2-yl]benzene
PubChem CID101326761
Molecular FormulaC27H40
Molecular Weight364.62 g/mol
Exact Mass364.31
IUPAC Name1,2-ditert-butyl-4-[1-(3-tert-butylphenyl)propan-2-yl]benzene
SMILESCC(Cc1cccc(C(C)(C)C)c1)c1ccc(C(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C27H40/c1-19(16-20-12-11-13-22(17-20)25(2,3)4)21-14-15-23(26(5,6)7)24(18-21)27(8,9)10/h11-15,17-19H,16H2,1-10H3
InChIKeyZHTACJIRYUKEME-UHFFFAOYSA-N
XLogP7.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.62
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,2-ditert-butyl-4-[1-(3-tert-butylphenyl)propan-2-yl]benzene?
The IUPAC name of 1,2-ditert-butyl-4-[1-(3-tert-butylphenyl)propan-2-yl]benzene (CID 101326761) is 1,2-ditert-butyl-4-[1-(3-tert-butylphenyl)propan-2-yl]benzene.
What is the SMILES notation for 1,2-ditert-butyl-4-[1-(3-tert-butylphenyl)propan-2-yl]benzene?
The canonical SMILES for 1,2-ditert-butyl-4-[1-(3-tert-butylphenyl)propan-2-yl]benzene is CC(Cc1cccc(C(C)(C)C)c1)c1ccc(C(C)(C)C)c(C(C)(C)C)c1.
What is the InChIKey of 1,2-ditert-butyl-4-[1-(3-tert-butylphenyl)propan-2-yl]benzene?
The InChIKey is ZHTACJIRYUKEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40/c1-19(16-20-12-11-13-22(17-20)25(2,3)4)21-14-15-23(26(5,6)7)24(18-21)27(8,9)10/h11-15,17-19H,16H2,1-10H3.
What are the key properties of 1,2-ditert-butyl-4-[1-(3-tert-butylphenyl)propan-2-yl]benzene?
1,2-ditert-butyl-4-[1-(3-tert-butylphenyl)propan-2-yl]benzene has a molecular weight of 364.62 g/mol, XLogP of 7.93, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-ditert-butyl-4-[1-(3-tert-butylphenyl)propan-2-yl]benzene is sourced from PubChem (CID 101326761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).