1-(4-fluorophenyl)-6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]benzimidazole

C41H28F2N4 — CID 22031990

IUPAC1-(4-fluorophenyl)-6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]benzimidazole
SMILESFc1ccc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2-c2ccc3ncn(-c4ccc(F)cc4)c3c2)cc1
InChIInChI=1S/C41H28F2N4/c42-34-19-16-29(17-20-34)40-37(30-18-25-38-39(26-30)46(28-44-38)36-23-21-35(43)22-24-36)27-47(45-40)41(31-10-4-1-5-11-31,32-12-6-2-7-13-32)33-14-8-3-9-15-33/h1-28H
InChIKeyMJSMSPAGMZIWBT-UHFFFAOYSA-N
MW614.70 g/mol
LogP9.67
Rot. Bonds7

About 1-(4-fluorophenyl)-6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]benzimidazole

1-(4-fluorophenyl)-6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]benzimidazole (PubChem CID 22031990) has the molecular formula C41H28F2N4 and a molecular weight of 614.70 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]benzimidazole.

Molecular Properties

Compound Name1-(4-fluorophenyl)-6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]benzimidazole
PubChem CID22031990
Molecular FormulaC41H28F2N4
Molecular Weight614.70 g/mol
Exact Mass614.23
IUPAC Name1-(4-fluorophenyl)-6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]benzimidazole
SMILESFc1ccc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2-c2ccc3ncn(-c4ccc(F)cc4)c3c2)cc1
InChIInChI=1S/C41H28F2N4/c42-34-19-16-29(17-20-34)40-37(30-18-25-38-39(26-30)46(28-44-38)36-23-21-35(43)22-24-36)27-47(45-40)41(31-10-4-1-5-11-31,32-12-6-2-7-13-32)33-14-8-3-9-15-33/h1-28H
InChIKeyMJSMSPAGMZIWBT-UHFFFAOYSA-N
XLogP9.67
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.70
LogP ≤ 59.67
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 1-(4-fluorophenyl)-6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]benzimidazole?
The IUPAC name of 1-(4-fluorophenyl)-6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]benzimidazole (CID 22031990) is 1-(4-fluorophenyl)-6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]benzimidazole.
What is the SMILES notation for 1-(4-fluorophenyl)-6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]benzimidazole?
The canonical SMILES for 1-(4-fluorophenyl)-6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]benzimidazole is Fc1ccc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2-c2ccc3ncn(-c4ccc(F)cc4)c3c2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]benzimidazole?
The InChIKey is MJSMSPAGMZIWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H28F2N4/c42-34-19-16-29(17-20-34)40-37(30-18-25-38-39(26-30)46(28-44-38)36-23-21-35(43)22-24-36)27-47(45-40)41(31-10-4-1-5-11-31,32-12-6-2-7-13-32)33-14-8-3-9-15-33/h1-28H.
What are the key properties of 1-(4-fluorophenyl)-6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]benzimidazole?
1-(4-fluorophenyl)-6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]benzimidazole has a molecular weight of 614.70 g/mol, XLogP of 9.67, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]benzimidazole is sourced from PubChem (CID 22031990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).