2-(4-cyclohepta-1,3,5-trien-1-ylphenyl)-5-[4-(4-methylphenyl)phenyl]-1,3,4-oxadiazole;2-(4-phenylphenyl)-1,3,4-oxadiazole

C42H32N4O2 — CID 143500504

IUPAC2-(4-cyclohepta-1,3,5-trien-1-ylphenyl)-5-[4-(4-methylphenyl)phenyl]-1,3,4-oxadiazole;2-(4-phenylphenyl)-1,3,4-oxadiazole
SMILESCc1ccc(-c2ccc(-c3nnc(-c4ccc(C5=CC=CC=CC5)cc4)o3)cc2)cc1.c1ccc(-c2ccc(-c3nnco3)cc2)cc1
InChIInChI=1S/C28H22N2O.C14H10N2O/c1-20-8-10-22(11-9-20)24-14-18-26(19-15-24)28-30-29-27(31-28)25-16-12-23(13-17-25)21-6-4-2-3-5-7-21;1-2-4-11(5-3-1)12-6-8-13(9-7-12)14-16-15-10-17-14/h2-6,8-19H,7H2,1H3;1-10H
InChIKeyVOXJUKVBYKDLAY-UHFFFAOYSA-N
MW624.74 g/mol
LogP10.68
Rot. Bonds6

About 2-(4-cyclohepta-1,3,5-trien-1-ylphenyl)-5-[4-(4-methylphenyl)phenyl]-1,3,4-oxadiazole;2-(4-phenylphenyl)-1,3,4-oxadiazole

2-(4-cyclohepta-1,3,5-trien-1-ylphenyl)-5-[4-(4-methylphenyl)phenyl]-1,3,4-oxadiazole;2-(4-phenylphenyl)-1,3,4-oxadiazole (PubChem CID 143500504) has the molecular formula C42H32N4O2 and a molecular weight of 624.74 g/mol. Its IUPAC name is 2-(4-cyclohepta-1,3,5-trien-1-ylphenyl)-5-[4-(4-methylphenyl)phenyl]-1,3,4-oxadiazole;2-(4-phenylphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-cyclohepta-1,3,5-trien-1-ylphenyl)-5-[4-(4-methylphenyl)phenyl]-1,3,4-oxadiazole;2-(4-phenylphenyl)-1,3,4-oxadiazole
PubChem CID143500504
Molecular FormulaC42H32N4O2
Molecular Weight624.74 g/mol
Exact Mass624.25
IUPAC Name2-(4-cyclohepta-1,3,5-trien-1-ylphenyl)-5-[4-(4-methylphenyl)phenyl]-1,3,4-oxadiazole;2-(4-phenylphenyl)-1,3,4-oxadiazole
SMILESCc1ccc(-c2ccc(-c3nnc(-c4ccc(C5=CC=CC=CC5)cc4)o3)cc2)cc1.c1ccc(-c2ccc(-c3nnco3)cc2)cc1
InChIInChI=1S/C28H22N2O.C14H10N2O/c1-20-8-10-22(11-9-20)24-14-18-26(19-15-24)28-30-29-27(31-28)25-16-12-23(13-17-25)21-6-4-2-3-5-7-21;1-2-4-11(5-3-1)12-6-8-13(9-7-12)14-16-15-10-17-14/h2-6,8-19H,7H2,1H3;1-10H
InChIKeyVOXJUKVBYKDLAY-UHFFFAOYSA-N
XLogP10.68
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.74
LogP ≤ 510.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(4-cyclohepta-1,3,5-trien-1-ylphenyl)-5-[4-(4-methylphenyl)phenyl]-1,3,4-oxadiazole;2-(4-phenylphenyl)-1,3,4-oxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclohepta-1,3,5-trien-1-ylphenyl)-5-[4-(4-methylphenyl)phenyl]-1,3,4-oxadiazole;2-(4-phenylphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(4-cyclohepta-1,3,5-trien-1-ylphenyl)-5-[4-(4-methylphenyl)phenyl]-1,3,4-oxadiazole;2-(4-phenylphenyl)-1,3,4-oxadiazole (CID 143500504) is 2-(4-cyclohepta-1,3,5-trien-1-ylphenyl)-5-[4-(4-methylphenyl)phenyl]-1,3,4-oxadiazole;2-(4-phenylphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-cyclohepta-1,3,5-trien-1-ylphenyl)-5-[4-(4-methylphenyl)phenyl]-1,3,4-oxadiazole;2-(4-phenylphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-cyclohepta-1,3,5-trien-1-ylphenyl)-5-[4-(4-methylphenyl)phenyl]-1,3,4-oxadiazole;2-(4-phenylphenyl)-1,3,4-oxadiazole is Cc1ccc(-c2ccc(-c3nnc(-c4ccc(C5=CC=CC=CC5)cc4)o3)cc2)cc1.c1ccc(-c2ccc(-c3nnco3)cc2)cc1.
What is the InChIKey of 2-(4-cyclohepta-1,3,5-trien-1-ylphenyl)-5-[4-(4-methylphenyl)phenyl]-1,3,4-oxadiazole;2-(4-phenylphenyl)-1,3,4-oxadiazole?
The InChIKey is VOXJUKVBYKDLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2O.C14H10N2O/c1-20-8-10-22(11-9-20)24-14-18-26(19-15-24)28-30-29-27(31-28)25-16-12-23(13-17-25)21-6-4-2-3-5-7-21;1-2-4-11(5-3-1)12-6-8-13(9-7-12)14-16-15-10-17-14/h2-6,8-19H,7H2,1H3;1-10H.
What are the key properties of 2-(4-cyclohepta-1,3,5-trien-1-ylphenyl)-5-[4-(4-methylphenyl)phenyl]-1,3,4-oxadiazole;2-(4-phenylphenyl)-1,3,4-oxadiazole?
2-(4-cyclohepta-1,3,5-trien-1-ylphenyl)-5-[4-(4-methylphenyl)phenyl]-1,3,4-oxadiazole;2-(4-phenylphenyl)-1,3,4-oxadiazole has a molecular weight of 624.74 g/mol, XLogP of 10.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclohepta-1,3,5-trien-1-ylphenyl)-5-[4-(4-methylphenyl)phenyl]-1,3,4-oxadiazole;2-(4-phenylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 143500504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).