4-[[3-[[4-(2-chloro-4-fluorophenyl)phenyl]methyl]-2-[5-[(4-cyanophenyl)methyl]-1-[[4-(2-ethylphenyl)phenyl]methyl]imidazol-2-yl]imidazol-4-yl]methyl]benzonitrile

C50H38ClFN6 — CID 70296831

IUPAC4-[[3-[[4-(2-chloro-4-fluorophenyl)phenyl]methyl]-2-[5-[(4-cyanophenyl)methyl]-1-[[4-(2-ethylphenyl)phenyl]methyl]imidazol-2-yl]imidazol-4-yl]methyl]benzonitrile
SMILESCCc1ccccc1-c1ccc(Cn2c(Cc3ccc(C#N)cc3)cnc2-c2ncc(Cc3ccc(C#N)cc3)n2Cc2ccc(-c3ccc(F)cc3Cl)cc2)cc1
InChIInChI=1S/C50H38ClFN6/c1-2-40-5-3-4-6-46(40)41-19-15-38(16-20-41)32-57-44(25-34-7-11-36(28-53)12-8-34)30-55-49(57)50-56-31-45(26-35-9-13-37(29-54)14-10-35)58(50)33-39-17-21-42(22-18-39)47-24-23-43(52)27-48(47)51/h3-24,27,30-31H,2,25-26,32-33H2,1H3
InChIKeyVPWBHWXRJWXRRQ-UHFFFAOYSA-N
MW777.35 g/mol
LogP11.46
Rot. Bonds12

About 4-[[3-[[4-(2-chloro-4-fluorophenyl)phenyl]methyl]-2-[5-[(4-cyanophenyl)methyl]-1-[[4-(2-ethylphenyl)phenyl]methyl]imidazol-2-yl]imidazol-4-yl]methyl]benzonitrile

4-[[3-[[4-(2-chloro-4-fluorophenyl)phenyl]methyl]-2-[5-[(4-cyanophenyl)methyl]-1-[[4-(2-ethylphenyl)phenyl]methyl]imidazol-2-yl]imidazol-4-yl]methyl]benzonitrile (PubChem CID 70296831) has the molecular formula C50H38ClFN6 and a molecular weight of 777.35 g/mol. Its IUPAC name is 4-[[3-[[4-(2-chloro-4-fluorophenyl)phenyl]methyl]-2-[5-[(4-cyanophenyl)methyl]-1-[[4-(2-ethylphenyl)phenyl]methyl]imidazol-2-yl]imidazol-4-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[3-[[4-(2-chloro-4-fluorophenyl)phenyl]methyl]-2-[5-[(4-cyanophenyl)methyl]-1-[[4-(2-ethylphenyl)phenyl]methyl]imidazol-2-yl]imidazol-4-yl]methyl]benzonitrile
PubChem CID70296831
Molecular FormulaC50H38ClFN6
Molecular Weight777.35 g/mol
Exact Mass776.28
IUPAC Name4-[[3-[[4-(2-chloro-4-fluorophenyl)phenyl]methyl]-2-[5-[(4-cyanophenyl)methyl]-1-[[4-(2-ethylphenyl)phenyl]methyl]imidazol-2-yl]imidazol-4-yl]methyl]benzonitrile
SMILESCCc1ccccc1-c1ccc(Cn2c(Cc3ccc(C#N)cc3)cnc2-c2ncc(Cc3ccc(C#N)cc3)n2Cc2ccc(-c3ccc(F)cc3Cl)cc2)cc1
InChIInChI=1S/C50H38ClFN6/c1-2-40-5-3-4-6-46(40)41-19-15-38(16-20-41)32-57-44(25-34-7-11-36(28-53)12-8-34)30-55-49(57)50-56-31-45(26-35-9-13-37(29-54)14-10-35)58(50)33-39-17-21-42(22-18-39)47-24-23-43(52)27-48(47)51/h3-24,27,30-31H,2,25-26,32-33H2,1H3
InChIKeyVPWBHWXRJWXRRQ-UHFFFAOYSA-N
XLogP11.46
TPSA83.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.35
LogP ≤ 511.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[[3-[[4-(2-chloro-4-fluorophenyl)phenyl]methyl]-2-[5-[(4-cyanophenyl)methyl]-1-[[4-(2-ethylphenyl)phenyl]methyl]imidazol-2-yl]imidazol-4-yl]methyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[4-(2-chloro-4-fluorophenyl)phenyl]methyl]-2-[5-[(4-cyanophenyl)methyl]-1-[[4-(2-ethylphenyl)phenyl]methyl]imidazol-2-yl]imidazol-4-yl]methyl]benzonitrile?
The IUPAC name of 4-[[3-[[4-(2-chloro-4-fluorophenyl)phenyl]methyl]-2-[5-[(4-cyanophenyl)methyl]-1-[[4-(2-ethylphenyl)phenyl]methyl]imidazol-2-yl]imidazol-4-yl]methyl]benzonitrile (CID 70296831) is 4-[[3-[[4-(2-chloro-4-fluorophenyl)phenyl]methyl]-2-[5-[(4-cyanophenyl)methyl]-1-[[4-(2-ethylphenyl)phenyl]methyl]imidazol-2-yl]imidazol-4-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[3-[[4-(2-chloro-4-fluorophenyl)phenyl]methyl]-2-[5-[(4-cyanophenyl)methyl]-1-[[4-(2-ethylphenyl)phenyl]methyl]imidazol-2-yl]imidazol-4-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[3-[[4-(2-chloro-4-fluorophenyl)phenyl]methyl]-2-[5-[(4-cyanophenyl)methyl]-1-[[4-(2-ethylphenyl)phenyl]methyl]imidazol-2-yl]imidazol-4-yl]methyl]benzonitrile is CCc1ccccc1-c1ccc(Cn2c(Cc3ccc(C#N)cc3)cnc2-c2ncc(Cc3ccc(C#N)cc3)n2Cc2ccc(-c3ccc(F)cc3Cl)cc2)cc1.
What is the InChIKey of 4-[[3-[[4-(2-chloro-4-fluorophenyl)phenyl]methyl]-2-[5-[(4-cyanophenyl)methyl]-1-[[4-(2-ethylphenyl)phenyl]methyl]imidazol-2-yl]imidazol-4-yl]methyl]benzonitrile?
The InChIKey is VPWBHWXRJWXRRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H38ClFN6/c1-2-40-5-3-4-6-46(40)41-19-15-38(16-20-41)32-57-44(25-34-7-11-36(28-53)12-8-34)30-55-49(57)50-56-31-45(26-35-9-13-37(29-54)14-10-35)58(50)33-39-17-21-42(22-18-39)47-24-23-43(52)27-48(47)51/h3-24,27,30-31H,2,25-26,32-33H2,1H3.
What are the key properties of 4-[[3-[[4-(2-chloro-4-fluorophenyl)phenyl]methyl]-2-[5-[(4-cyanophenyl)methyl]-1-[[4-(2-ethylphenyl)phenyl]methyl]imidazol-2-yl]imidazol-4-yl]methyl]benzonitrile?
4-[[3-[[4-(2-chloro-4-fluorophenyl)phenyl]methyl]-2-[5-[(4-cyanophenyl)methyl]-1-[[4-(2-ethylphenyl)phenyl]methyl]imidazol-2-yl]imidazol-4-yl]methyl]benzonitrile has a molecular weight of 777.35 g/mol, XLogP of 11.46, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[4-(2-chloro-4-fluorophenyl)phenyl]methyl]-2-[5-[(4-cyanophenyl)methyl]-1-[[4-(2-ethylphenyl)phenyl]methyl]imidazol-2-yl]imidazol-4-yl]methyl]benzonitrile is sourced from PubChem (CID 70296831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).