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

C42H30FN3S2 — CID 22031798

IUPAC6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-(5-methylsulfanylthiophen-2-yl)quinoline
SMILESCSc1ccc(-c2ccnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4-c4ccc(F)cc4)cc23)s1
InChIInChI=1S/C42H30FN3S2/c1-47-40-24-23-39(48-40)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
InChIKeyACDHZYRCMUBDAH-UHFFFAOYSA-N
MW659.86 g/mol
LogP11.19
Rot. Bonds8

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

6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-(5-methylsulfanylthiophen-2-yl)quinoline (PubChem CID 22031798) has the molecular formula C42H30FN3S2 and a molecular weight of 659.86 g/mol. Its IUPAC name is 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-(5-methylsulfanylthiophen-2-yl)quinoline.

Molecular Properties

Compound Name6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-(5-methylsulfanylthiophen-2-yl)quinoline
PubChem CID22031798
Molecular FormulaC42H30FN3S2
Molecular Weight659.86 g/mol
Exact Mass659.19
IUPAC Name6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-(5-methylsulfanylthiophen-2-yl)quinoline
SMILESCSc1ccc(-c2ccnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4-c4ccc(F)cc4)cc23)s1
InChIInChI=1S/C42H30FN3S2/c1-47-40-24-23-39(48-40)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
InChIKeyACDHZYRCMUBDAH-UHFFFAOYSA-N
XLogP11.19
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.86
LogP ≤ 511.19
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-(5-methylsulfanylthiophen-2-yl)quinoline?
The IUPAC name of 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-(5-methylsulfanylthiophen-2-yl)quinoline (CID 22031798) is 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-(5-methylsulfanylthiophen-2-yl)quinoline.
What is the SMILES notation for 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-(5-methylsulfanylthiophen-2-yl)quinoline?
The canonical SMILES for 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-(5-methylsulfanylthiophen-2-yl)quinoline is CSc1ccc(-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-methylsulfanylthiophen-2-yl)quinoline?
The InChIKey is ACDHZYRCMUBDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30FN3S2/c1-47-40-24-23-39(48-40)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-methylsulfanylthiophen-2-yl)quinoline?
6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-(5-methylsulfanylthiophen-2-yl)quinoline has a molecular weight of 659.86 g/mol, XLogP of 11.19, 8 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-(5-methylsulfanylthiophen-2-yl)quinoline is sourced from PubChem (CID 22031798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).