1-[1,1-bis(4-deuteriophenyl)ethyl]-4-methylbenzene

C21H20 — CID 158122819

IUPAC1-[1,1-bis(4-deuteriophenyl)ethyl]-4-methylbenzene
SMILES[2H]c1ccc(C(C)(c2ccc([2H])cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H20/c1-17-13-15-20(16-14-17)21(2,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-16H,1-2H3/i3D,4D
InChIKeyDRNAKIHWPNJCQF-NMQOAUCRSA-N
MW274.40 g/mol
LogP5.35
Rot. Bonds3

About 1-[1,1-bis(4-deuteriophenyl)ethyl]-4-methylbenzene

1-[1,1-bis(4-deuteriophenyl)ethyl]-4-methylbenzene (PubChem CID 158122819) has the molecular formula C21H20 and a molecular weight of 274.40 g/mol. Its IUPAC name is 1-[1,1-bis(4-deuteriophenyl)ethyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[1,1-bis(4-deuteriophenyl)ethyl]-4-methylbenzene
PubChem CID158122819
Molecular FormulaC21H20
Molecular Weight274.40 g/mol
Exact Mass274.17
IUPAC Name1-[1,1-bis(4-deuteriophenyl)ethyl]-4-methylbenzene
SMILES[2H]c1ccc(C(C)(c2ccc([2H])cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H20/c1-17-13-15-20(16-14-17)21(2,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-16H,1-2H3/i3D,4D
InChIKeyDRNAKIHWPNJCQF-NMQOAUCRSA-N
XLogP5.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.40
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

1-deuterio-4-[2-(4-methylphenyl)propan-2-yl]benzene
CID 158122818
1-[1,1-bis(4-methylphenyl)ethyl]-4-[2-(4-methylphenyl)propan-2-yl]benzene
CID 20734477
1-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-4-methylbenzene;1-methyl-4-[1-(4-methylphenyl)-1-phenylethyl]benzene
CID 158299637
1-(1,1-diphenylethyl)-4-phenylbenzene
CID 143113230
1-tert-butyl-4-methylbenzene
CID 163486601
tetrakis(1-tert-butyl-4-methylbenzene);ethane
CID 163240916
1-methyl-4-[(4-methylphenyl)-diphenylmethyl]benzene
CID 22957062
[4-[1-(4-methylphenyl)-1-phenylethyl]phenyl] acetate
CID 59408587
1,1-diphenylethylbenzene;1-methyl-4-phenylbenzene;methyl(triphenyl)silane
CID 157135548
1-methoxy-4-[1-[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl]-1-(4-methylphenyl)ethyl]benzene
CID 118446717
1-[3,4-dimethyl-4-(4-methylphenyl)hexan-3-yl]-4-methylbenzene
CID 22277896
1-methyl-4-(2-phenylbutan-2-yl)benzene
CID 173298051

Frequently Asked Questions

What is the IUPAC name of 1-[1,1-bis(4-deuteriophenyl)ethyl]-4-methylbenzene?
The IUPAC name of 1-[1,1-bis(4-deuteriophenyl)ethyl]-4-methylbenzene (CID 158122819) is 1-[1,1-bis(4-deuteriophenyl)ethyl]-4-methylbenzene.
What is the SMILES notation for 1-[1,1-bis(4-deuteriophenyl)ethyl]-4-methylbenzene?
The canonical SMILES for 1-[1,1-bis(4-deuteriophenyl)ethyl]-4-methylbenzene is [2H]c1ccc(C(C)(c2ccc([2H])cc2)c2ccc(C)cc2)cc1.
What is the InChIKey of 1-[1,1-bis(4-deuteriophenyl)ethyl]-4-methylbenzene?
The InChIKey is DRNAKIHWPNJCQF-NMQOAUCRSA-N. The full InChI is InChI=1S/C21H20/c1-17-13-15-20(16-14-17)21(2,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-16H,1-2H3/i3D,4D.
What are the key properties of 1-[1,1-bis(4-deuteriophenyl)ethyl]-4-methylbenzene?
1-[1,1-bis(4-deuteriophenyl)ethyl]-4-methylbenzene has a molecular weight of 274.40 g/mol, XLogP of 5.35, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,1-bis(4-deuteriophenyl)ethyl]-4-methylbenzene is sourced from PubChem (CID 158122819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).