1,3-ditert-butyl-2-[1-(3-tert-butylphenyl)propyl]benzene

C27H40 — CID 101326743

IUPAC1,3-ditert-butyl-2-[1-(3-tert-butylphenyl)propyl]benzene
SMILESCCC(c1cccc(C(C)(C)C)c1)c1c(C(C)(C)C)cccc1C(C)(C)C
InChIInChI=1S/C27H40/c1-11-21(19-14-12-15-20(18-19)25(2,3)4)24-22(26(5,6)7)16-13-17-23(24)27(8,9)10/h12-18,21H,11H2,1-10H3
InChIKeyMMTLUAXBIMXSSJ-UHFFFAOYSA-N
MW364.62 g/mol
LogP8.12
Rot. Bonds3

About 1,3-ditert-butyl-2-[1-(3-tert-butylphenyl)propyl]benzene

1,3-ditert-butyl-2-[1-(3-tert-butylphenyl)propyl]benzene (PubChem CID 101326743) has the molecular formula C27H40 and a molecular weight of 364.62 g/mol. Its IUPAC name is 1,3-ditert-butyl-2-[1-(3-tert-butylphenyl)propyl]benzene.

Molecular Properties

Compound Name1,3-ditert-butyl-2-[1-(3-tert-butylphenyl)propyl]benzene
PubChem CID101326743
Molecular FormulaC27H40
Molecular Weight364.62 g/mol
Exact Mass364.31
IUPAC Name1,3-ditert-butyl-2-[1-(3-tert-butylphenyl)propyl]benzene
SMILESCCC(c1cccc(C(C)(C)C)c1)c1c(C(C)(C)C)cccc1C(C)(C)C
InChIInChI=1S/C27H40/c1-11-21(19-14-12-15-20(18-19)25(2,3)4)24-22(26(5,6)7)16-13-17-23(24)27(8,9)10/h12-18,21H,11H2,1-10H3
InChIKeyMMTLUAXBIMXSSJ-UHFFFAOYSA-N
XLogP8.12
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 ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-tert-butyl-3-[1-(3-tert-butylphenyl)propyl]benzene
CID 101326642
1,2,4-tritert-butyl-3-(1-phenylpropyl)benzene
CID 101326673
2-(3-tert-butylphenyl)butanenitrile
CID 139769184
1-tert-butyl-3-(diethoxymethyl)benzene
CID 146004634
CID 23527699
CID 23527699
1-tert-butyl-3-[1-(3-tert-butylphenyl)propan-2-yl]benzene
CID 101326643
2-(3-tert-butylphenyl)propyl-dimethylsilane
CID 157076830
(1R)-1-(3-tert-butylphenyl)-N-methylethanamine
CID 131209247
1-(3-tert-butylphenyl)-N-chloroethanamine
CID 123238023
2-[1-[3-(trifluoromethyl)phenyl]propyl]-1H-pyrrole
CID 90932009
alumane;1,3-ditert-butylbenzene
CID 174392215
1-tert-butyl-2-[2-(3-tert-butylphenyl)propan-2-yl]benzene
CID 101326652

Frequently Asked Questions

What is the IUPAC name of 1,3-ditert-butyl-2-[1-(3-tert-butylphenyl)propyl]benzene?
The IUPAC name of 1,3-ditert-butyl-2-[1-(3-tert-butylphenyl)propyl]benzene (CID 101326743) is 1,3-ditert-butyl-2-[1-(3-tert-butylphenyl)propyl]benzene.
What is the SMILES notation for 1,3-ditert-butyl-2-[1-(3-tert-butylphenyl)propyl]benzene?
The canonical SMILES for 1,3-ditert-butyl-2-[1-(3-tert-butylphenyl)propyl]benzene is CCC(c1cccc(C(C)(C)C)c1)c1c(C(C)(C)C)cccc1C(C)(C)C.
What is the InChIKey of 1,3-ditert-butyl-2-[1-(3-tert-butylphenyl)propyl]benzene?
The InChIKey is MMTLUAXBIMXSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40/c1-11-21(19-14-12-15-20(18-19)25(2,3)4)24-22(26(5,6)7)16-13-17-23(24)27(8,9)10/h12-18,21H,11H2,1-10H3.
What are the key properties of 1,3-ditert-butyl-2-[1-(3-tert-butylphenyl)propyl]benzene?
1,3-ditert-butyl-2-[1-(3-tert-butylphenyl)propyl]benzene has a molecular weight of 364.62 g/mol, XLogP of 8.12, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-ditert-butyl-2-[1-(3-tert-butylphenyl)propyl]benzene is sourced from PubChem (CID 101326743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).