2-[3-[3,5-bis[3-(1,3-oxazol-2-yl)phenyl]phenyl]phenyl]-1,3-oxazole;2-[3-[3,6,8-tris[3-(1,3-thiazol-2-yl)phenyl]pyren-1-yl]phenyl]-1,3-thiazole

C85H51N7O3S4 — CID 158146855

About 2-[3-[3,5-bis[3-(1,3-oxazol-2-yl)phenyl]phenyl]phenyl]-1,3-oxazole;2-[3-[3,6,8-tris[3-(1,3-thiazol-2-yl)phenyl]pyren-1-yl]phenyl]-1,3-thiazole

2-[3-[3,5-bis[3-(1,3-oxazol-2-yl)phenyl]phenyl]phenyl]-1,3-oxazole;2-[3-[3,6,8-tris[3-(1,3-thiazol-2-yl)phenyl]pyren-1-yl]phenyl]-1,3-thiazole (PubChem CID 158146855) has the molecular formula C85H51N7O3S4 and a molecular weight of 1346.66 g/mol. Its IUPAC name is 2-[3-[3,5-bis[3-(1,3-oxazol-2-yl)phenyl]phenyl]phenyl]-1,3-oxazole;2-[3-[3,6,8-tris[3-(1,3-thiazol-2-yl)phenyl]pyren-1-yl]phenyl]-1,3-thiazole.

Molecular Properties

• Compound Name: 2-[3-[3,5-bis[3-(1,3-oxazol-2-yl)phenyl]phenyl]phenyl]-1,3-oxazole;2-[3-[3,6,8-tris[3-(1,3-thiazol-2-yl)phenyl]pyren-1-yl]phenyl]-1,3-thiazole
• PubChem CID: 158146855
• Molecular Formula: C85H51N7O3S4
• Molecular Weight: 1346.66 g/mol
• Exact Mass: 1345.29
• IUPAC Name: 2-[3-[3,5-bis[3-(1,3-oxazol-2-yl)phenyl]phenyl]phenyl]-1,3-oxazole;2-[3-[3,6,8-tris[3-(1,3-thiazol-2-yl)phenyl]pyren-1-yl]phenyl]-1,3-thiazole
• SMILES: c1cc(-c2cc(-c3cccc(-c4ncco4)c3)cc(-c3cccc(-c4ncco4)c3)c2)cc(-c2ncco2)c1.c1cc(-c2nccs2)cc(-c2cc(-c3cccc(-c4nccs4)c3)c3ccc4c(-c5cccc(-c6nccs6)c5)cc(-c5cccc(-c6nccs6)c5)c5ccc2c3c54)c1
• InChI: InChI=1S/C52H30N4S4.C33H21N3O3/c1-5-31(25-35(9-1)49-53-17-21-57-49)43-29-44(32-6-2-10-36(26-32)50-54-18-22-58-50)40-15-16-42-46(34-8-4-12-38(28-34)52-56-20-24-60-52)30-45(41-14-13-39(43)47(40)48(41)42)33-7-3-11-37(27-33)51-55-19-23-59-51;1-4-22(16-25(7-1)31-34-10-13-37-31)28-19-29(23-5-2-8-26(17-23)32-35-11-14-38-32)21-30(20-28)24-6-3-9-27(18-24)33-36-12-15-39-33/h1-30H;1-21H
• InChIKey: FUPXKMALRYNIKO-UHFFFAOYSA-N
• XLogP: 24.40
• TPSA: 129.65 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1346.66
LogP ≤ 5	24.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3,5-bis[3-(1,3-oxazol-2-yl)phenyl]phenyl]phenyl]-1,3-oxazole;2-[3-[3,6,8-tris[3-(1,3-thiazol-2-yl)phenyl]pyren-1-yl]phenyl]-1,3-thiazole?

The IUPAC name of 2-[3-[3,5-bis[3-(1,3-oxazol-2-yl)phenyl]phenyl]phenyl]-1,3-oxazole;2-[3-[3,6,8-tris[3-(1,3-thiazol-2-yl)phenyl]pyren-1-yl]phenyl]-1,3-thiazole (CID 158146855) is 2-[3-[3,5-bis[3-(1,3-oxazol-2-yl)phenyl]phenyl]phenyl]-1,3-oxazole;2-[3-[3,6,8-tris[3-(1,3-thiazol-2-yl)phenyl]pyren-1-yl]phenyl]-1,3-thiazole.

What is the SMILES notation for 2-[3-[3,5-bis[3-(1,3-oxazol-2-yl)phenyl]phenyl]phenyl]-1,3-oxazole;2-[3-[3,6,8-tris[3-(1,3-thiazol-2-yl)phenyl]pyren-1-yl]phenyl]-1,3-thiazole?

The canonical SMILES for 2-[3-[3,5-bis[3-(1,3-oxazol-2-yl)phenyl]phenyl]phenyl]-1,3-oxazole;2-[3-[3,6,8-tris[3-(1,3-thiazol-2-yl)phenyl]pyren-1-yl]phenyl]-1,3-thiazole is c1cc(-c2cc(-c3cccc(-c4ncco4)c3)cc(-c3cccc(-c4ncco4)c3)c2)cc(-c2ncco2)c1.c1cc(-c2nccs2)cc(-c2cc(-c3cccc(-c4nccs4)c3)c3ccc4c(-c5cccc(-c6nccs6)c5)cc(-c5cccc(-c6nccs6)c5)c5ccc2c3c54)c1.

What is the InChIKey of 2-[3-[3,5-bis[3-(1,3-oxazol-2-yl)phenyl]phenyl]phenyl]-1,3-oxazole;2-[3-[3,6,8-tris[3-(1,3-thiazol-2-yl)phenyl]pyren-1-yl]phenyl]-1,3-thiazole?

The InChIKey is FUPXKMALRYNIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30N4S4.C33H21N3O3/c1-5-31(25-35(9-1)49-53-17-21-57-49)43-29-44(32-6-2-10-36(26-32)50-54-18-22-58-50)40-15-16-42-46(34-8-4-12-38(28-34)52-56-20-24-60-52)30-45(41-14-13-39(43)47(40)48(41)42)33-7-3-11-37(27-33)51-55-19-23-59-51;1-4-22(16-25(7-1)31-34-10-13-37-31)28-19-29(23-5-2-8-26(17-23)32-35-11-14-38-32)21-30(20-28)24-6-3-9-27(18-24)33-36-12-15-39-33/h1-30H;1-21H.

What are the key properties of 2-[3-[3,5-bis[3-(1,3-oxazol-2-yl)phenyl]phenyl]phenyl]-1,3-oxazole;2-[3-[3,6,8-tris[3-(1,3-thiazol-2-yl)phenyl]pyren-1-yl]phenyl]-1,3-thiazole?

2-[3-[3,5-bis[3-(1,3-oxazol-2-yl)phenyl]phenyl]phenyl]-1,3-oxazole;2-[3-[3,6,8-tris[3-(1,3-thiazol-2-yl)phenyl]pyren-1-yl]phenyl]-1,3-thiazole has a molecular weight of 1346.66 g/mol, XLogP of 24.40, 14 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3,5-bis[3-(1,3-oxazol-2-yl)phenyl]phenyl]phenyl]-1,3-oxazole;2-[3-[3,6,8-tris[3-(1,3-thiazol-2-yl)phenyl]pyren-1-yl]phenyl]-1,3-thiazole is sourced from PubChem (CID 158146855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).