1,2,4-tritert-butyl-3-(1-phenylpropyl)benzene

C27H40 — CID 101326673

IUPAC1,2,4-tritert-butyl-3-(1-phenylpropyl)benzene
SMILESCCC(c1ccccc1)c1c(C(C)(C)C)ccc(C(C)(C)C)c1C(C)(C)C
InChIInChI=1S/C27H40/c1-11-20(19-15-13-12-14-16-19)23-21(25(2,3)4)17-18-22(26(5,6)7)24(23)27(8,9)10/h12-18,20H,11H2,1-10H3
InChIKeyHCARRUVKXDXSQN-UHFFFAOYSA-N
MW364.62 g/mol
LogP8.12
Rot. Bonds3

About 1,2,4-tritert-butyl-3-(1-phenylpropyl)benzene

1,2,4-tritert-butyl-3-(1-phenylpropyl)benzene (PubChem CID 101326673) has the molecular formula C27H40 and a molecular weight of 364.62 g/mol. Its IUPAC name is 1,2,4-tritert-butyl-3-(1-phenylpropyl)benzene.

Molecular Properties

Compound Name1,2,4-tritert-butyl-3-(1-phenylpropyl)benzene
PubChem CID101326673
Molecular FormulaC27H40
Molecular Weight364.62 g/mol
Exact Mass364.31
IUPAC Name1,2,4-tritert-butyl-3-(1-phenylpropyl)benzene
SMILESCCC(c1ccccc1)c1c(C(C)(C)C)ccc(C(C)(C)C)c1C(C)(C)C
InChIInChI=1S/C27H40/c1-11-20(19-15-13-12-14-16-19)23-21(25(2,3)4)17-18-22(26(5,6)7)24(23)27(8,9)10/h12-18,20H,11H2,1-10H3
InChIKeyHCARRUVKXDXSQN-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

1,3-ditert-butyl-2-[1-(3-tert-butylphenyl)propyl]benzene
CID 101326743
oxalic acid;1-phenylpropylbenzene
CID 67824543
1-tert-butyl-3-[1-(3-tert-butylphenyl)propyl]benzene
CID 101326642
2-[1-(4-tert-butylphenyl)propyl]phenol
CID 174617278
2-[3-[di(propan-2-yl)amino]-4-(hydroxymethyl)-2-(1-phenylpropyl)phenyl]-2-methylpropanoic acid
CID 139581383
4-[(1R)-1-phenylpropyl]aniline
CID 164669947
[2,3-bis[bromo(phenyl)methyl]-4-(2,4,6-tritert-butylphenyl)phosphanylidenecyclobut-2-en-1-ylidene]-(2,4,6-tritert-butylphenyl)phosphane
CID 134888306
4-(2-tert-butylphenyl)-N,N-dimethyl-4-phenylbutan-1-amine
CID 23276099
[(2R,3S)-3-methylpentan-2-yl]benzene
CID 142488362
phenylmethanamine;1-phenylpropylbenzene
CID 19985231
6,6-diphenylhexan-3-ol
CID 57258566
1-chloro-2-[(1S)-1-phenylpropyl]benzene
CID 126732807

Frequently Asked Questions

What is the IUPAC name of 1,2,4-tritert-butyl-3-(1-phenylpropyl)benzene?
The IUPAC name of 1,2,4-tritert-butyl-3-(1-phenylpropyl)benzene (CID 101326673) is 1,2,4-tritert-butyl-3-(1-phenylpropyl)benzene.
What is the SMILES notation for 1,2,4-tritert-butyl-3-(1-phenylpropyl)benzene?
The canonical SMILES for 1,2,4-tritert-butyl-3-(1-phenylpropyl)benzene is CCC(c1ccccc1)c1c(C(C)(C)C)ccc(C(C)(C)C)c1C(C)(C)C.
What is the InChIKey of 1,2,4-tritert-butyl-3-(1-phenylpropyl)benzene?
The InChIKey is HCARRUVKXDXSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40/c1-11-20(19-15-13-12-14-16-19)23-21(25(2,3)4)17-18-22(26(5,6)7)24(23)27(8,9)10/h12-18,20H,11H2,1-10H3.
What are the key properties of 1,2,4-tritert-butyl-3-(1-phenylpropyl)benzene?
1,2,4-tritert-butyl-3-(1-phenylpropyl)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 1,2,4-tritert-butyl-3-(1-phenylpropyl)benzene is sourced from PubChem (CID 101326673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).