1-benzyl-5-[2-(4-fluorophenyl)-4-phenylbut-1-enyl]-2-[5-[2-(4-fluorophenyl)-4-phenylbutyl]-1H-imidazol-2-yl]imidazole

C45H40F2N4 — CID 67780097

IUPAC1-benzyl-5-[2-(4-fluorophenyl)-4-phenylbut-1-enyl]-2-[5-[2-(4-fluorophenyl)-4-phenylbutyl]-1H-imidazol-2-yl]imidazole
SMILESFc1ccc(C(=Cc2cnc(-c3ncc(CC(CCc4ccccc4)c4ccc(F)cc4)[nH]3)n2Cc2ccccc2)CCc2ccccc2)cc1
InChIInChI=1S/C45H40F2N4/c46-40-24-20-36(21-25-40)38(18-16-33-10-4-1-5-11-33)28-42-30-48-44(50-42)45-49-31-43(51(45)32-35-14-8-3-9-15-35)29-39(37-22-26-41(47)27-23-37)19-17-34-12-6-2-7-13-34/h1-15,20-27,29-31,38H,16-19,28,32H2,(H,48,50)
InChIKeyGZMMZJJQUPELQL-UHFFFAOYSA-N
MW674.84 g/mol
LogP10.73
Rot. Bonds14

About 1-benzyl-5-[2-(4-fluorophenyl)-4-phenylbut-1-enyl]-2-[5-[2-(4-fluorophenyl)-4-phenylbutyl]-1H-imidazol-2-yl]imidazole

1-benzyl-5-[2-(4-fluorophenyl)-4-phenylbut-1-enyl]-2-[5-[2-(4-fluorophenyl)-4-phenylbutyl]-1H-imidazol-2-yl]imidazole (PubChem CID 67780097) has the molecular formula C45H40F2N4 and a molecular weight of 674.84 g/mol. Its IUPAC name is 1-benzyl-5-[2-(4-fluorophenyl)-4-phenylbut-1-enyl]-2-[5-[2-(4-fluorophenyl)-4-phenylbutyl]-1H-imidazol-2-yl]imidazole.

Molecular Properties

Compound Name1-benzyl-5-[2-(4-fluorophenyl)-4-phenylbut-1-enyl]-2-[5-[2-(4-fluorophenyl)-4-phenylbutyl]-1H-imidazol-2-yl]imidazole
PubChem CID67780097
Molecular FormulaC45H40F2N4
Molecular Weight674.84 g/mol
Exact Mass674.32
IUPAC Name1-benzyl-5-[2-(4-fluorophenyl)-4-phenylbut-1-enyl]-2-[5-[2-(4-fluorophenyl)-4-phenylbutyl]-1H-imidazol-2-yl]imidazole
SMILESFc1ccc(C(=Cc2cnc(-c3ncc(CC(CCc4ccccc4)c4ccc(F)cc4)[nH]3)n2Cc2ccccc2)CCc2ccccc2)cc1
InChIInChI=1S/C45H40F2N4/c46-40-24-20-36(21-25-40)38(18-16-33-10-4-1-5-11-33)28-42-30-48-44(50-42)45-49-31-43(51(45)32-35-14-8-3-9-15-35)29-39(37-22-26-41(47)27-23-37)19-17-34-12-6-2-7-13-34/h1-15,20-27,29-31,38H,16-19,28,32H2,(H,48,50)
InChIKeyGZMMZJJQUPELQL-UHFFFAOYSA-N
XLogP10.73
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.84
LogP ≤ 510.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-[2-(4-fluorophenyl)-4-phenylbut-1-enyl]-2-[5-[2-(4-fluorophenyl)-4-phenylbutyl]-1H-imidazol-2-yl]imidazole?
The IUPAC name of 1-benzyl-5-[2-(4-fluorophenyl)-4-phenylbut-1-enyl]-2-[5-[2-(4-fluorophenyl)-4-phenylbutyl]-1H-imidazol-2-yl]imidazole (CID 67780097) is 1-benzyl-5-[2-(4-fluorophenyl)-4-phenylbut-1-enyl]-2-[5-[2-(4-fluorophenyl)-4-phenylbutyl]-1H-imidazol-2-yl]imidazole.
What is the SMILES notation for 1-benzyl-5-[2-(4-fluorophenyl)-4-phenylbut-1-enyl]-2-[5-[2-(4-fluorophenyl)-4-phenylbutyl]-1H-imidazol-2-yl]imidazole?
The canonical SMILES for 1-benzyl-5-[2-(4-fluorophenyl)-4-phenylbut-1-enyl]-2-[5-[2-(4-fluorophenyl)-4-phenylbutyl]-1H-imidazol-2-yl]imidazole is Fc1ccc(C(=Cc2cnc(-c3ncc(CC(CCc4ccccc4)c4ccc(F)cc4)[nH]3)n2Cc2ccccc2)CCc2ccccc2)cc1.
What is the InChIKey of 1-benzyl-5-[2-(4-fluorophenyl)-4-phenylbut-1-enyl]-2-[5-[2-(4-fluorophenyl)-4-phenylbutyl]-1H-imidazol-2-yl]imidazole?
The InChIKey is GZMMZJJQUPELQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H40F2N4/c46-40-24-20-36(21-25-40)38(18-16-33-10-4-1-5-11-33)28-42-30-48-44(50-42)45-49-31-43(51(45)32-35-14-8-3-9-15-35)29-39(37-22-26-41(47)27-23-37)19-17-34-12-6-2-7-13-34/h1-15,20-27,29-31,38H,16-19,28,32H2,(H,48,50).
What are the key properties of 1-benzyl-5-[2-(4-fluorophenyl)-4-phenylbut-1-enyl]-2-[5-[2-(4-fluorophenyl)-4-phenylbutyl]-1H-imidazol-2-yl]imidazole?
1-benzyl-5-[2-(4-fluorophenyl)-4-phenylbut-1-enyl]-2-[5-[2-(4-fluorophenyl)-4-phenylbutyl]-1H-imidazol-2-yl]imidazole has a molecular weight of 674.84 g/mol, XLogP of 10.73, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-[2-(4-fluorophenyl)-4-phenylbut-1-enyl]-2-[5-[2-(4-fluorophenyl)-4-phenylbutyl]-1H-imidazol-2-yl]imidazole is sourced from PubChem (CID 67780097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).