6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-pyridin-2-ylquinoline

C42H29FN4 — CID 22031991

IUPAC6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-pyridin-2-ylquinoline
SMILESFc1ccc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2-c2ccc3nccc(-c4ccccn4)c3c2)cc1
InChIInChI=1S/C42H29FN4/c43-35-22-19-30(20-23-35)41-38(31-21-24-40-37(28-31)36(25-27-45-40)39-18-10-11-26-44-39)29-47(46-41)42(32-12-4-1-5-13-32,33-14-6-2-7-15-33)34-16-8-3-9-17-34/h1-29H
InChIKeyPSLSJEFCCYHWMS-UHFFFAOYSA-N
MW608.72 g/mol
LogP9.81
Rot. Bonds7

About 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-pyridin-2-ylquinoline

6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-pyridin-2-ylquinoline (PubChem CID 22031991) has the molecular formula C42H29FN4 and a molecular weight of 608.72 g/mol. Its IUPAC name is 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-pyridin-2-ylquinoline.

Molecular Properties

Compound Name6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-pyridin-2-ylquinoline
PubChem CID22031991
Molecular FormulaC42H29FN4
Molecular Weight608.72 g/mol
Exact Mass608.24
IUPAC Name6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-pyridin-2-ylquinoline
SMILESFc1ccc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2-c2ccc3nccc(-c4ccccn4)c3c2)cc1
InChIInChI=1S/C42H29FN4/c43-35-22-19-30(20-23-35)41-38(31-21-24-40-37(28-31)36(25-27-45-40)39-18-10-11-26-44-39)29-47(46-41)42(32-12-4-1-5-13-32,33-14-6-2-7-15-33)34-16-8-3-9-17-34/h1-29H
InChIKeyPSLSJEFCCYHWMS-UHFFFAOYSA-N
XLogP9.81
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.72
LogP ≤ 59.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-pyridin-2-ylquinoline?
The IUPAC name of 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-pyridin-2-ylquinoline (CID 22031991) is 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-pyridin-2-ylquinoline.
What is the SMILES notation for 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-pyridin-2-ylquinoline?
The canonical SMILES for 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-pyridin-2-ylquinoline is Fc1ccc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2-c2ccc3nccc(-c4ccccn4)c3c2)cc1.
What is the InChIKey of 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-pyridin-2-ylquinoline?
The InChIKey is PSLSJEFCCYHWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29FN4/c43-35-22-19-30(20-23-35)41-38(31-21-24-40-37(28-31)36(25-27-45-40)39-18-10-11-26-44-39)29-47(46-41)42(32-12-4-1-5-13-32,33-14-6-2-7-15-33)34-16-8-3-9-17-34/h1-29H.
What are the key properties of 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-pyridin-2-ylquinoline?
6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-pyridin-2-ylquinoline has a molecular weight of 608.72 g/mol, XLogP of 9.81, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-4-pyridin-2-ylquinoline is sourced from PubChem (CID 22031991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).