6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]-1-(4-fluorophenyl)benzimidazole

C35H27FN4 — CID 68812083

IUPAC6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]-1-(4-fluorophenyl)benzimidazole
SMILESFc1ccc(-n2cnc3ccc(-c4cnn(C(c5ccccc5)(c5ccccc5)C5C=CC=CC5)c4)cc32)cc1
InChIInChI=1S/C35H27FN4/c36-31-17-19-32(20-18-31)39-25-37-33-21-16-26(22-34(33)39)27-23-38-40(24-27)35(28-10-4-1-5-11-28,29-12-6-2-7-13-29)30-14-8-3-9-15-30/h1-14,16-25,30H,15H2
InChIKeyUVMFKXYYKXXSID-UHFFFAOYSA-N
MW522.63 g/mol
LogP7.95
Rot. Bonds6

About 6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]-1-(4-fluorophenyl)benzimidazole

6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]-1-(4-fluorophenyl)benzimidazole (PubChem CID 68812083) has the molecular formula C35H27FN4 and a molecular weight of 522.63 g/mol. Its IUPAC name is 6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]-1-(4-fluorophenyl)benzimidazole.

Molecular Properties

Compound Name6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]-1-(4-fluorophenyl)benzimidazole
PubChem CID68812083
Molecular FormulaC35H27FN4
Molecular Weight522.63 g/mol
Exact Mass522.22
IUPAC Name6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]-1-(4-fluorophenyl)benzimidazole
SMILESFc1ccc(-n2cnc3ccc(-c4cnn(C(c5ccccc5)(c5ccccc5)C5C=CC=CC5)c4)cc32)cc1
InChIInChI=1S/C35H27FN4/c36-31-17-19-32(20-18-31)39-25-37-33-21-16-26(22-34(33)39)27-23-38-40(24-27)35(28-10-4-1-5-11-28,29-12-6-2-7-13-29)30-14-8-3-9-15-30/h1-14,16-25,30H,15H2
InChIKeyUVMFKXYYKXXSID-UHFFFAOYSA-N
XLogP7.95
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.63
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]-1-(4-fluorophenyl)benzimidazole?
The IUPAC name of 6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]-1-(4-fluorophenyl)benzimidazole (CID 68812083) is 6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]-1-(4-fluorophenyl)benzimidazole.
What is the SMILES notation for 6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]-1-(4-fluorophenyl)benzimidazole?
The canonical SMILES for 6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]-1-(4-fluorophenyl)benzimidazole is Fc1ccc(-n2cnc3ccc(-c4cnn(C(c5ccccc5)(c5ccccc5)C5C=CC=CC5)c4)cc32)cc1.
What is the InChIKey of 6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]-1-(4-fluorophenyl)benzimidazole?
The InChIKey is UVMFKXYYKXXSID-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27FN4/c36-31-17-19-32(20-18-31)39-25-37-33-21-16-26(22-34(33)39)27-23-38-40(24-27)35(28-10-4-1-5-11-28,29-12-6-2-7-13-29)30-14-8-3-9-15-30/h1-14,16-25,30H,15H2.
What are the key properties of 6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]-1-(4-fluorophenyl)benzimidazole?
6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]-1-(4-fluorophenyl)benzimidazole has a molecular weight of 522.63 g/mol, XLogP of 7.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]-1-(4-fluorophenyl)benzimidazole is sourced from PubChem (CID 68812083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).