(4-fluorophenyl)-[4-[4-phenyl-2-[4-(2-phenylethynyl)phenyl]-1H-imidazol-5-yl]phenyl]methanone

C36H23FN2O — CID 22310518

IUPAC(4-fluorophenyl)-[4-[4-phenyl-2-[4-(2-phenylethynyl)phenyl]-1H-imidazol-5-yl]phenyl]methanone
SMILESO=C(c1ccc(F)cc1)c1ccc(-c2[nH]c(-c3ccc(C#Cc4ccccc4)cc3)nc2-c2ccccc2)cc1
InChIInChI=1S/C36H23FN2O/c37-32-23-21-30(22-24-32)35(40)29-19-17-28(18-20-29)34-33(27-9-5-2-6-10-27)38-36(39-34)31-15-13-26(14-16-31)12-11-25-7-3-1-4-8-25/h1-10,13-24H,(H,38,39)
InChIKeyRIMMQZSYCQATFZ-UHFFFAOYSA-N
MW518.59 g/mol
LogP8.18
Rot. Bonds5

About (4-fluorophenyl)-[4-[4-phenyl-2-[4-(2-phenylethynyl)phenyl]-1H-imidazol-5-yl]phenyl]methanone

(4-fluorophenyl)-[4-[4-phenyl-2-[4-(2-phenylethynyl)phenyl]-1H-imidazol-5-yl]phenyl]methanone (PubChem CID 22310518) has the molecular formula C36H23FN2O and a molecular weight of 518.59 g/mol. Its IUPAC name is (4-fluorophenyl)-[4-[4-phenyl-2-[4-(2-phenylethynyl)phenyl]-1H-imidazol-5-yl]phenyl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[4-[4-phenyl-2-[4-(2-phenylethynyl)phenyl]-1H-imidazol-5-yl]phenyl]methanone
PubChem CID22310518
Molecular FormulaC36H23FN2O
Molecular Weight518.59 g/mol
Exact Mass518.18
IUPAC Name(4-fluorophenyl)-[4-[4-phenyl-2-[4-(2-phenylethynyl)phenyl]-1H-imidazol-5-yl]phenyl]methanone
SMILESO=C(c1ccc(F)cc1)c1ccc(-c2[nH]c(-c3ccc(C#Cc4ccccc4)cc3)nc2-c2ccccc2)cc1
InChIInChI=1S/C36H23FN2O/c37-32-23-21-30(22-24-32)35(40)29-19-17-28(18-20-29)34-33(27-9-5-2-6-10-27)38-36(39-34)31-15-13-26(14-16-31)12-11-25-7-3-1-4-8-25/h1-10,13-24H,(H,38,39)
InChIKeyRIMMQZSYCQATFZ-UHFFFAOYSA-N
XLogP8.18
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.59
LogP ≤ 58.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_A(19)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[4-[4-phenyl-2-[4-(2-phenylethynyl)phenyl]-1H-imidazol-5-yl]phenyl]methanone?
The IUPAC name of (4-fluorophenyl)-[4-[4-phenyl-2-[4-(2-phenylethynyl)phenyl]-1H-imidazol-5-yl]phenyl]methanone (CID 22310518) is (4-fluorophenyl)-[4-[4-phenyl-2-[4-(2-phenylethynyl)phenyl]-1H-imidazol-5-yl]phenyl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[4-[4-phenyl-2-[4-(2-phenylethynyl)phenyl]-1H-imidazol-5-yl]phenyl]methanone?
The canonical SMILES for (4-fluorophenyl)-[4-[4-phenyl-2-[4-(2-phenylethynyl)phenyl]-1H-imidazol-5-yl]phenyl]methanone is O=C(c1ccc(F)cc1)c1ccc(-c2[nH]c(-c3ccc(C#Cc4ccccc4)cc3)nc2-c2ccccc2)cc1.
What is the InChIKey of (4-fluorophenyl)-[4-[4-phenyl-2-[4-(2-phenylethynyl)phenyl]-1H-imidazol-5-yl]phenyl]methanone?
The InChIKey is RIMMQZSYCQATFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H23FN2O/c37-32-23-21-30(22-24-32)35(40)29-19-17-28(18-20-29)34-33(27-9-5-2-6-10-27)38-36(39-34)31-15-13-26(14-16-31)12-11-25-7-3-1-4-8-25/h1-10,13-24H,(H,38,39).
What are the key properties of (4-fluorophenyl)-[4-[4-phenyl-2-[4-(2-phenylethynyl)phenyl]-1H-imidazol-5-yl]phenyl]methanone?
(4-fluorophenyl)-[4-[4-phenyl-2-[4-(2-phenylethynyl)phenyl]-1H-imidazol-5-yl]phenyl]methanone has a molecular weight of 518.59 g/mol, XLogP of 8.18, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[4-[4-phenyl-2-[4-(2-phenylethynyl)phenyl]-1H-imidazol-5-yl]phenyl]methanone is sourced from PubChem (CID 22310518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).