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

C40H29N3O — CID 154006100

IUPAC1-quinolin-3-yl-3-[2-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one
SMILESO=C(C=Cc1ccccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)c1cnc2ccccc2c1
InChIInChI=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
InChIKeyXXZKBPLLAARAKQ-UHFFFAOYSA-N
MW567.69 g/mol
LogP8.83
Rot. Bonds8

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 Name1-quinolin-3-yl-3-[2-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one
PubChem CID154006100
Molecular FormulaC40H29N3O
Molecular Weight567.69 g/mol
Exact Mass567.23
IUPAC Name1-quinolin-3-yl-3-[2-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one
SMILESO=C(C=Cc1ccccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)c1cnc2ccccc2c1
InChIInChI=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
InChIKeyXXZKBPLLAARAKQ-UHFFFAOYSA-N
XLogP8.83
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.69
LogP ≤ 58.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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).