5-(5-chloro-7-heptylnaphthalen-1-yl)-2-(4-ethyl-2-octylphenyl)-1H-imidazole

C36H47ClN2 — CID 141189852

IUPAC5-(5-chloro-7-heptylnaphthalen-1-yl)-2-(4-ethyl-2-octylphenyl)-1H-imidazole
SMILESCCCCCCCCc1cc(CC)ccc1-c1ncc(-c2cccc3c(Cl)cc(CCCCCCC)cc23)[nH]1
InChIInChI=1S/C36H47ClN2/c1-4-7-9-11-13-15-18-29-23-27(6-3)21-22-30(29)36-38-26-35(39-36)32-20-16-19-31-33(32)24-28(25-34(31)37)17-14-12-10-8-5-2/h16,19-26H,4-15,17-18H2,1-3H3,(H,38,39)
InChIKeyICSVOXAHODGUAO-UHFFFAOYSA-N
MW543.24 g/mol
LogP11.53
Rot. Bonds16

About 5-(5-chloro-7-heptylnaphthalen-1-yl)-2-(4-ethyl-2-octylphenyl)-1H-imidazole

5-(5-chloro-7-heptylnaphthalen-1-yl)-2-(4-ethyl-2-octylphenyl)-1H-imidazole (PubChem CID 141189852) has the molecular formula C36H47ClN2 and a molecular weight of 543.24 g/mol. Its IUPAC name is 5-(5-chloro-7-heptylnaphthalen-1-yl)-2-(4-ethyl-2-octylphenyl)-1H-imidazole.

Molecular Properties

Compound Name5-(5-chloro-7-heptylnaphthalen-1-yl)-2-(4-ethyl-2-octylphenyl)-1H-imidazole
PubChem CID141189852
Molecular FormulaC36H47ClN2
Molecular Weight543.24 g/mol
Exact Mass542.34
IUPAC Name5-(5-chloro-7-heptylnaphthalen-1-yl)-2-(4-ethyl-2-octylphenyl)-1H-imidazole
SMILESCCCCCCCCc1cc(CC)ccc1-c1ncc(-c2cccc3c(Cl)cc(CCCCCCC)cc23)[nH]1
InChIInChI=1S/C36H47ClN2/c1-4-7-9-11-13-15-18-29-23-27(6-3)21-22-30(29)36-38-26-35(39-36)32-20-16-19-31-33(32)24-28(25-34(31)37)17-14-12-10-8-5-2/h16,19-26H,4-15,17-18H2,1-3H3,(H,38,39)
InChIKeyICSVOXAHODGUAO-UHFFFAOYSA-N
XLogP11.53
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.24
LogP ≤ 511.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-hexyl-5-(4-phenylphenyl)-1H-imidazole
CID 9922499
2-heptan-4-yl-5-(4-phenylphenyl)-1H-imidazole
CID 9923013
2-(cyclohexylmethyl)-5-(4-phenylphenyl)-1H-imidazole
CID 9966703
5-(4-phenylphenyl)-2-undecan-6-yl-1H-imidazole
CID 10109974
4-(naphthalen-2-yl)-1H-imidazole
CID 21772021
2-methyl-5-(4-phenylphenyl)-1H-imidazole
CID 44344607
4-[5-(4-tert-Butyl-phenyl)-2-(4-chloro-phenyl)-3H-imidazol-4-yl]-pyridine
CID 9843239
2-(2-cyclohexylethyl)-5-(4-phenylphenyl)-1H-imidazole
CID 9880605
N-(4-Chloro-benzyl)-4-(1H-imidazol-4-ylmethyl)-benzamidine
CID 10087654
4-(4-(4-chlorophenyl)-2-phenyl-1H-imidazol-5-yl)pyridine
CID 10664282
2-(3-cyclohexylpropyl)-5-(4-phenylphenyl)-1H-imidazole
CID 17957751
N-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]isoquinolin-1-amine
CID 24788892

Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-7-heptylnaphthalen-1-yl)-2-(4-ethyl-2-octylphenyl)-1H-imidazole?
The IUPAC name of 5-(5-chloro-7-heptylnaphthalen-1-yl)-2-(4-ethyl-2-octylphenyl)-1H-imidazole (CID 141189852) is 5-(5-chloro-7-heptylnaphthalen-1-yl)-2-(4-ethyl-2-octylphenyl)-1H-imidazole.
What is the SMILES notation for 5-(5-chloro-7-heptylnaphthalen-1-yl)-2-(4-ethyl-2-octylphenyl)-1H-imidazole?
The canonical SMILES for 5-(5-chloro-7-heptylnaphthalen-1-yl)-2-(4-ethyl-2-octylphenyl)-1H-imidazole is CCCCCCCCc1cc(CC)ccc1-c1ncc(-c2cccc3c(Cl)cc(CCCCCCC)cc23)[nH]1.
What is the InChIKey of 5-(5-chloro-7-heptylnaphthalen-1-yl)-2-(4-ethyl-2-octylphenyl)-1H-imidazole?
The InChIKey is ICSVOXAHODGUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47ClN2/c1-4-7-9-11-13-15-18-29-23-27(6-3)21-22-30(29)36-38-26-35(39-36)32-20-16-19-31-33(32)24-28(25-34(31)37)17-14-12-10-8-5-2/h16,19-26H,4-15,17-18H2,1-3H3,(H,38,39).
What are the key properties of 5-(5-chloro-7-heptylnaphthalen-1-yl)-2-(4-ethyl-2-octylphenyl)-1H-imidazole?
5-(5-chloro-7-heptylnaphthalen-1-yl)-2-(4-ethyl-2-octylphenyl)-1H-imidazole has a molecular weight of 543.24 g/mol, XLogP of 11.53, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-7-heptylnaphthalen-1-yl)-2-(4-ethyl-2-octylphenyl)-1H-imidazole is sourced from PubChem (CID 141189852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).