5-[4-(1-hexyl-4,5-diphenylimidazol-2-yl)phenyl]-3-naphthalen-2-yl-1,2,4-oxadiazole

C39H34N4O — CID 165413086

IUPAC5-[4-(1-hexyl-4,5-diphenylimidazol-2-yl)phenyl]-3-naphthalen-2-yl-1,2,4-oxadiazole
SMILESCCCCCCn1c(-c2ccc(-c3nc(-c4ccc5ccccc5c4)no3)cc2)nc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C39H34N4O/c1-2-3-4-13-26-43-36(30-17-9-6-10-18-30)35(29-15-7-5-8-16-29)40-38(43)31-21-23-32(24-22-31)39-41-37(42-44-39)34-25-20-28-14-11-12-19-33(28)27-34/h5-12,14-25,27H,2-4,13,26H2,1H3
InChIKeyMYNLUBVLVGJGJF-UHFFFAOYSA-N
MW574.73 g/mol
LogP10.33
Rot. Bonds10

About 5-[4-(1-hexyl-4,5-diphenylimidazol-2-yl)phenyl]-3-naphthalen-2-yl-1,2,4-oxadiazole

5-[4-(1-hexyl-4,5-diphenylimidazol-2-yl)phenyl]-3-naphthalen-2-yl-1,2,4-oxadiazole (PubChem CID 165413086) has the molecular formula C39H34N4O and a molecular weight of 574.73 g/mol. Its IUPAC name is 5-[4-(1-hexyl-4,5-diphenylimidazol-2-yl)phenyl]-3-naphthalen-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[4-(1-hexyl-4,5-diphenylimidazol-2-yl)phenyl]-3-naphthalen-2-yl-1,2,4-oxadiazole
PubChem CID165413086
Molecular FormulaC39H34N4O
Molecular Weight574.73 g/mol
Exact Mass574.27
IUPAC Name5-[4-(1-hexyl-4,5-diphenylimidazol-2-yl)phenyl]-3-naphthalen-2-yl-1,2,4-oxadiazole
SMILESCCCCCCn1c(-c2ccc(-c3nc(-c4ccc5ccccc5c4)no3)cc2)nc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C39H34N4O/c1-2-3-4-13-26-43-36(30-17-9-6-10-18-30)35(29-15-7-5-8-16-29)40-38(43)31-21-23-32(24-22-31)39-41-37(42-44-39)34-25-20-28-14-11-12-19-33(28)27-34/h5-12,14-25,27H,2-4,13,26H2,1H3
InChIKeyMYNLUBVLVGJGJF-UHFFFAOYSA-N
XLogP10.33
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.73
LogP ≤ 510.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(1-hexyl-4,5-diphenylimidazol-2-yl)phenyl]-3-naphthalen-2-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[4-(1-hexyl-4,5-diphenylimidazol-2-yl)phenyl]-3-naphthalen-2-yl-1,2,4-oxadiazole (CID 165413086) is 5-[4-(1-hexyl-4,5-diphenylimidazol-2-yl)phenyl]-3-naphthalen-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[4-(1-hexyl-4,5-diphenylimidazol-2-yl)phenyl]-3-naphthalen-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[4-(1-hexyl-4,5-diphenylimidazol-2-yl)phenyl]-3-naphthalen-2-yl-1,2,4-oxadiazole is CCCCCCn1c(-c2ccc(-c3nc(-c4ccc5ccccc5c4)no3)cc2)nc(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of 5-[4-(1-hexyl-4,5-diphenylimidazol-2-yl)phenyl]-3-naphthalen-2-yl-1,2,4-oxadiazole?
The InChIKey is MYNLUBVLVGJGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34N4O/c1-2-3-4-13-26-43-36(30-17-9-6-10-18-30)35(29-15-7-5-8-16-29)40-38(43)31-21-23-32(24-22-31)39-41-37(42-44-39)34-25-20-28-14-11-12-19-33(28)27-34/h5-12,14-25,27H,2-4,13,26H2,1H3.
What are the key properties of 5-[4-(1-hexyl-4,5-diphenylimidazol-2-yl)phenyl]-3-naphthalen-2-yl-1,2,4-oxadiazole?
5-[4-(1-hexyl-4,5-diphenylimidazol-2-yl)phenyl]-3-naphthalen-2-yl-1,2,4-oxadiazole has a molecular weight of 574.73 g/mol, XLogP of 10.33, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1-hexyl-4,5-diphenylimidazol-2-yl)phenyl]-3-naphthalen-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 165413086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).