6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-(5-methylsulfonylthiophen-2-yl)quinoline

C42H30FN3O2S2 — CID 22031711

IUPAC6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-(5-methylsulfonylthiophen-2-yl)quinoline
SMILESCS(=O)(=O)c1ccc(-c2ccnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4-c4ccc(F)cc4)cc23)s1
InChIInChI=1S/C42H30FN3O2S2/c1-50(47,48)40-24-23-39(49-40)35-25-26-44-38-22-19-30(27-36(35)38)37-28-46(45-41(37)29-17-20-34(43)21-18-29)42(31-11-5-2-6-12-31,32-13-7-3-8-14-32)33-15-9-4-10-16-33/h2-28H,1H3
InChIKeyBFZFHMGQANKDBC-UHFFFAOYSA-N
MW691.85 g/mol
LogP9.88
Rot. Bonds8

About 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-(5-methylsulfonylthiophen-2-yl)quinoline

6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-(5-methylsulfonylthiophen-2-yl)quinoline (PubChem CID 22031711) has the molecular formula C42H30FN3O2S2 and a molecular weight of 691.85 g/mol. Its IUPAC name is 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-(5-methylsulfonylthiophen-2-yl)quinoline.

Molecular Properties

Compound Name6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-(5-methylsulfonylthiophen-2-yl)quinoline
PubChem CID22031711
Molecular FormulaC42H30FN3O2S2
Molecular Weight691.85 g/mol
Exact Mass691.18
IUPAC Name6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-(5-methylsulfonylthiophen-2-yl)quinoline
SMILESCS(=O)(=O)c1ccc(-c2ccnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4-c4ccc(F)cc4)cc23)s1
InChIInChI=1S/C42H30FN3O2S2/c1-50(47,48)40-24-23-39(49-40)35-25-26-44-38-22-19-30(27-36(35)38)37-28-46(45-41(37)29-17-20-34(43)21-18-29)42(31-11-5-2-6-12-31,32-13-7-3-8-14-32)33-15-9-4-10-16-33/h2-28H,1H3
InChIKeyBFZFHMGQANKDBC-UHFFFAOYSA-N
XLogP9.88
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.85
LogP ≤ 59.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(5-methylsulfonylthiophen-2-yl)quinoline?
The IUPAC name of 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-(5-methylsulfonylthiophen-2-yl)quinoline (CID 22031711) is 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-(5-methylsulfonylthiophen-2-yl)quinoline.
What is the SMILES notation for 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-(5-methylsulfonylthiophen-2-yl)quinoline?
The canonical SMILES for 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-(5-methylsulfonylthiophen-2-yl)quinoline is CS(=O)(=O)c1ccc(-c2ccnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4-c4ccc(F)cc4)cc23)s1.
What is the InChIKey of 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-(5-methylsulfonylthiophen-2-yl)quinoline?
The InChIKey is BFZFHMGQANKDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30FN3O2S2/c1-50(47,48)40-24-23-39(49-40)35-25-26-44-38-22-19-30(27-36(35)38)37-28-46(45-41(37)29-17-20-34(43)21-18-29)42(31-11-5-2-6-12-31,32-13-7-3-8-14-32)33-15-9-4-10-16-33/h2-28H,1H3.
What are the key properties of 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-(5-methylsulfonylthiophen-2-yl)quinoline?
6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-(5-methylsulfonylthiophen-2-yl)quinoline has a molecular weight of 691.85 g/mol, XLogP of 9.88, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-(5-methylsulfonylthiophen-2-yl)quinoline is sourced from PubChem (CID 22031711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).