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

C40H28FN5 — CID 22032169

IUPAC6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-1-pyridin-2-ylbenzimidazole
SMILESFc1ccc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2-c2ccc3ncn(-c4ccccn4)c3c2)cc1
InChIInChI=1S/C40H28FN5/c41-34-22-19-29(20-23-34)39-35(30-21-24-36-37(26-30)45(28-43-36)38-18-10-11-25-42-38)27-46(44-39)40(31-12-4-1-5-13-31,32-14-6-2-7-15-32)33-16-8-3-9-17-33/h1-28H
InChIKeyXGKJHLRRXJUYNV-UHFFFAOYSA-N
MW597.70 g/mol
LogP8.93
Rot. Bonds7

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

6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-1-pyridin-2-ylbenzimidazole (PubChem CID 22032169) has the molecular formula C40H28FN5 and a molecular weight of 597.70 g/mol. Its IUPAC name is 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-1-pyridin-2-ylbenzimidazole.

Molecular Properties

Compound Name6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-1-pyridin-2-ylbenzimidazole
PubChem CID22032169
Molecular FormulaC40H28FN5
Molecular Weight597.70 g/mol
Exact Mass597.23
IUPAC Name6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-1-pyridin-2-ylbenzimidazole
SMILESFc1ccc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2-c2ccc3ncn(-c4ccccn4)c3c2)cc1
InChIInChI=1S/C40H28FN5/c41-34-22-19-29(20-23-34)39-35(30-21-24-36-37(26-30)45(28-43-36)38-18-10-11-25-42-38)27-46(44-39)40(31-12-4-1-5-13-31,32-14-6-2-7-15-32)33-16-8-3-9-17-33/h1-28H
InChIKeyXGKJHLRRXJUYNV-UHFFFAOYSA-N
XLogP8.93
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.70
LogP ≤ 58.93
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]-1-pyridin-2-ylbenzimidazole?
The IUPAC name of 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-1-pyridin-2-ylbenzimidazole (CID 22032169) is 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-1-pyridin-2-ylbenzimidazole.
What is the SMILES notation for 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-1-pyridin-2-ylbenzimidazole?
The canonical SMILES for 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-1-pyridin-2-ylbenzimidazole is Fc1ccc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2-c2ccc3ncn(-c4ccccn4)c3c2)cc1.
What is the InChIKey of 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-1-pyridin-2-ylbenzimidazole?
The InChIKey is XGKJHLRRXJUYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28FN5/c41-34-22-19-29(20-23-34)39-35(30-21-24-36-37(26-30)45(28-43-36)38-18-10-11-25-42-38)27-46(44-39)40(31-12-4-1-5-13-31,32-14-6-2-7-15-32)33-16-8-3-9-17-33/h1-28H.
What are the key properties of 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-1-pyridin-2-ylbenzimidazole?
6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-1-pyridin-2-ylbenzimidazole has a molecular weight of 597.70 g/mol, XLogP of 8.93, 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]-1-pyridin-2-ylbenzimidazole is sourced from PubChem (CID 22032169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).