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

C₂₁H₂₀ — CID 158122819

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 Name: 1-[1,1-bis(4-deuteriophenyl)ethyl]-4-methylbenzene
• PubChem CID: 158122819
• Molecular Formula: C₂₁H₂₀
• Molecular Weight: 274.40 g/mol
• Exact Mass: 274.17
• IUPAC Name: 1-[1,1-bis(4-deuteriophenyl)ethyl]-4-methylbenzene
• SMILES: [2H]c1ccc(C(C)(c2ccc([2H])cc2)c2ccc(C)cc2)cc1
• InChI: 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
• InChIKey: DRNAKIHWPNJCQF-NMQOAUCRSA-N
• XLogP: 5.35
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	274.40
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

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).

Sources

• PubChem CID 158122819 — identifiers, structure, computed properties (public domain)

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