6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-thiophen-2-ylquinazoline

C40H27FN4S — CID 22032477

IUPAC6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-thiophen-2-ylquinazoline
SMILESFc1ccc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2-c2ccc3ncnc(-c4cccs4)c3c2)cc1
InChIInChI=1S/C40H27FN4S/c41-33-21-18-28(19-22-33)38-35(29-20-23-36-34(25-29)39(43-27-42-36)37-17-10-24-46-37)26-45(44-38)40(30-11-4-1-5-12-30,31-13-6-2-7-14-31)32-15-8-3-9-16-32/h1-27H
InChIKeyLNAXODCGQACZNU-UHFFFAOYSA-N
MW614.75 g/mol
LogP9.87
Rot. Bonds7

About 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-thiophen-2-ylquinazoline

6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-thiophen-2-ylquinazoline (PubChem CID 22032477) has the molecular formula C40H27FN4S and a molecular weight of 614.75 g/mol. Its IUPAC name is 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-thiophen-2-ylquinazoline.

Molecular Properties

Compound Name6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-thiophen-2-ylquinazoline
PubChem CID22032477
Molecular FormulaC40H27FN4S
Molecular Weight614.75 g/mol
Exact Mass614.19
IUPAC Name6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-thiophen-2-ylquinazoline
SMILESFc1ccc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2-c2ccc3ncnc(-c4cccs4)c3c2)cc1
InChIInChI=1S/C40H27FN4S/c41-33-21-18-28(19-22-33)38-35(29-20-23-36-34(25-29)39(43-27-42-36)37-17-10-24-46-37)26-45(44-38)40(30-11-4-1-5-12-30,31-13-6-2-7-14-31)32-15-8-3-9-16-32/h1-27H
InChIKeyLNAXODCGQACZNU-UHFFFAOYSA-N
XLogP9.87
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.75
LogP ≤ 59.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-thiophen-2-ylquinazoline?
The IUPAC name of 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-thiophen-2-ylquinazoline (CID 22032477) is 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-thiophen-2-ylquinazoline.
What is the SMILES notation for 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-thiophen-2-ylquinazoline?
The canonical SMILES for 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-thiophen-2-ylquinazoline is Fc1ccc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2-c2ccc3ncnc(-c4cccs4)c3c2)cc1.
What is the InChIKey of 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-thiophen-2-ylquinazoline?
The InChIKey is LNAXODCGQACZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H27FN4S/c41-33-21-18-28(19-22-33)38-35(29-20-23-36-34(25-29)39(43-27-42-36)37-17-10-24-46-37)26-45(44-38)40(30-11-4-1-5-12-30,31-13-6-2-7-14-31)32-15-8-3-9-16-32/h1-27H.
What are the key properties of 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-thiophen-2-ylquinazoline?
6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-thiophen-2-ylquinazoline has a molecular weight of 614.75 g/mol, XLogP of 9.87, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-thiophen-2-ylquinazoline is sourced from PubChem (CID 22032477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).