1-tert-butyl-4-[2-(4-tert-butylphenyl)propan-2-yl]benzene;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;2-phenylpropan-2-ylbenzene

C55H65+3 — CID 159374079

IUPAC1-tert-butyl-4-[2-(4-tert-butylphenyl)propan-2-yl]benzene;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;2-phenylpropan-2-ylbenzene
SMILES[CH2+]C(C)(c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1.[CH2+]C(C)(c1ccc(C)cc1)c1ccc(C)cc1.[CH2+]C(C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H31.C17H19.C15H15/c1-21(2,3)17-9-13-19(14-10-17)23(7,8)20-15-11-18(12-16-20)22(4,5)6;1-13-5-9-15(10-6-13)17(3,4)16-11-7-14(2)8-12-16;1-15(2,13-9-5-3-6-10-13)14-11-7-4-8-12-14/h9-16H,7H2,1-6,8H3;5-12H,3H2,1-2,4H3;3-12H,1H2,2H3/q3*+1
InChIKeyLKCAQWMGGAJRGE-UHFFFAOYSA-N
MW726.13 g/mol
LogP14.69
Rot. Bonds6

About 1-tert-butyl-4-[2-(4-tert-butylphenyl)propan-2-yl]benzene;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;2-phenylpropan-2-ylbenzene

1-tert-butyl-4-[2-(4-tert-butylphenyl)propan-2-yl]benzene;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;2-phenylpropan-2-ylbenzene (PubChem CID 159374079) has the molecular formula C55H65+3 and a molecular weight of 726.13 g/mol. Its IUPAC name is 1-tert-butyl-4-[2-(4-tert-butylphenyl)propan-2-yl]benzene;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;2-phenylpropan-2-ylbenzene.

Molecular Properties

Compound Name1-tert-butyl-4-[2-(4-tert-butylphenyl)propan-2-yl]benzene;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;2-phenylpropan-2-ylbenzene
PubChem CID159374079
Molecular FormulaC55H65+3
Molecular Weight726.13 g/mol
Exact Mass725.51
IUPAC Name1-tert-butyl-4-[2-(4-tert-butylphenyl)propan-2-yl]benzene;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;2-phenylpropan-2-ylbenzene
SMILES[CH2+]C(C)(c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1.[CH2+]C(C)(c1ccc(C)cc1)c1ccc(C)cc1.[CH2+]C(C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H31.C17H19.C15H15/c1-21(2,3)17-9-13-19(14-10-17)23(7,8)20-15-11-18(12-16-20)22(4,5)6;1-13-5-9-15(10-6-13)17(3,4)16-11-7-14(2)8-12-16;1-15(2,13-9-5-3-6-10-13)14-11-7-4-8-12-14/h9-16H,7H2,1-6,8H3;5-12H,3H2,1-2,4H3;3-12H,1H2,2H3/q3*+1
InChIKeyLKCAQWMGGAJRGE-UHFFFAOYSA-N
XLogP14.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.13
LogP ≤ 514.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

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CID 163486601
benzenethiol;1-tert-butyl-4-methylbenzene
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tetrakis(1-tert-butyl-4-methylbenzene);ethane
CID 163240916
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CID 171375456
CID 171375456
tert-butylbenzene;2,2-dimethylpropane;methane
CID 160959011
tert-butylbenzene;molecular nitrogen
CID 146464751
benzene;tert-butylbenzene;bis(2,2-dimethylpropane);ethane
CID 158670454
tert-butylbenzene;chloromethane;ethane
CID 91149652
tert-butylbenzene;1-tert-butyl-3,5-dimethylbenzene
CID 165052129

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[2-(4-tert-butylphenyl)propan-2-yl]benzene;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;2-phenylpropan-2-ylbenzene?
The IUPAC name of 1-tert-butyl-4-[2-(4-tert-butylphenyl)propan-2-yl]benzene;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;2-phenylpropan-2-ylbenzene (CID 159374079) is 1-tert-butyl-4-[2-(4-tert-butylphenyl)propan-2-yl]benzene;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;2-phenylpropan-2-ylbenzene.
What is the SMILES notation for 1-tert-butyl-4-[2-(4-tert-butylphenyl)propan-2-yl]benzene;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;2-phenylpropan-2-ylbenzene?
The canonical SMILES for 1-tert-butyl-4-[2-(4-tert-butylphenyl)propan-2-yl]benzene;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;2-phenylpropan-2-ylbenzene is [CH2+]C(C)(c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1.[CH2+]C(C)(c1ccc(C)cc1)c1ccc(C)cc1.[CH2+]C(C)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-tert-butyl-4-[2-(4-tert-butylphenyl)propan-2-yl]benzene;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;2-phenylpropan-2-ylbenzene?
The InChIKey is LKCAQWMGGAJRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31.C17H19.C15H15/c1-21(2,3)17-9-13-19(14-10-17)23(7,8)20-15-11-18(12-16-20)22(4,5)6;1-13-5-9-15(10-6-13)17(3,4)16-11-7-14(2)8-12-16;1-15(2,13-9-5-3-6-10-13)14-11-7-4-8-12-14/h9-16H,7H2,1-6,8H3;5-12H,3H2,1-2,4H3;3-12H,1H2,2H3/q3*+1.
What are the key properties of 1-tert-butyl-4-[2-(4-tert-butylphenyl)propan-2-yl]benzene;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;2-phenylpropan-2-ylbenzene?
1-tert-butyl-4-[2-(4-tert-butylphenyl)propan-2-yl]benzene;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;2-phenylpropan-2-ylbenzene has a molecular weight of 726.13 g/mol, XLogP of 14.69, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[2-(4-tert-butylphenyl)propan-2-yl]benzene;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;2-phenylpropan-2-ylbenzene is sourced from PubChem (CID 159374079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).