1-quinolin-3-yl-3-[2-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one

C₄₀H₂₉N₃O — CID 154006100

About 1-quinolin-3-yl-3-[2-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one

1-quinolin-3-yl-3-[2-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one (PubChem CID 154006100) has the molecular formula C₄₀H₂₉N₃O and a molecular weight of 567.69 g/mol. Its IUPAC name is 1-quinolin-3-yl-3-[2-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-quinolin-3-yl-3-[2-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one
• PubChem CID: 154006100
• Molecular Formula: C₄₀H₂₉N₃O
• Molecular Weight: 567.69 g/mol
• Exact Mass: 567.23
• IUPAC Name: 1-quinolin-3-yl-3-[2-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one
• SMILES: O=C(C=Cc1ccccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)c1cnc2ccccc2c1
• InChI: InChI=1S/C40H29N3O/c44-39(32-26-31-15-11-13-23-37(31)41-27-32)25-24-30-14-10-12-22-36(30)38-28-43(29-42-38)40(33-16-4-1-5-17-33,34-18-6-2-7-19-34)35-20-8-3-9-21-35/h1-29H
• InChIKey: XXZKBPLLAARAKQ-UHFFFAOYSA-N
• XLogP: 8.83
• TPSA: 47.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.69
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-quinolin-3-yl-3-[2-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one?

The IUPAC name of 1-quinolin-3-yl-3-[2-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one (CID 154006100) is 1-quinolin-3-yl-3-[2-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one.

What is the SMILES notation for 1-quinolin-3-yl-3-[2-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one?

The canonical SMILES for 1-quinolin-3-yl-3-[2-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one is O=C(C=Cc1ccccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)c1cnc2ccccc2c1.

What is the InChIKey of 1-quinolin-3-yl-3-[2-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one?

The InChIKey is XXZKBPLLAARAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H29N3O/c44-39(32-26-31-15-11-13-23-37(31)41-27-32)25-24-30-14-10-12-22-36(30)38-28-43(29-42-38)40(33-16-4-1-5-17-33,34-18-6-2-7-19-34)35-20-8-3-9-21-35/h1-29H.

What are the key properties of 1-quinolin-3-yl-3-[2-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one?

1-quinolin-3-yl-3-[2-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one has a molecular weight of 567.69 g/mol, XLogP of 8.83, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-quinolin-3-yl-3-[2-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 154006100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154006100 — identifiers, structure, computed properties (public domain)

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