2-[4-[3,6,8-tris[4-(1,3-oxazol-2-yl)phenyl]pyren-1-yl]phenyl]-1,3-oxazole

C52H30N4O4 — CID 121297676

IUPAC2-[4-[3,6,8-tris[4-(1,3-oxazol-2-yl)phenyl]pyren-1-yl]phenyl]-1,3-oxazole
SMILESc1coc(-c2ccc(-c3cc(-c4ccc(-c5ncco5)cc4)c4ccc5c(-c6ccc(-c7ncco7)cc6)cc(-c6ccc(-c7ncco7)cc6)c6ccc3c4c65)cc2)n1
InChIInChI=1S/C52H30N4O4/c1-9-35(49-53-21-25-57-49)10-2-31(1)43-29-44(32-3-11-36(12-4-32)50-54-22-26-58-50)40-19-20-42-46(34-7-15-38(16-8-34)52-56-24-28-60-52)30-45(41-18-17-39(43)47(40)48(41)42)33-5-13-37(14-6-33)51-55-23-27-59-51/h1-30H
InChIKeyNNXMQXUSPBEWQO-UHFFFAOYSA-N
MW774.84 g/mol
LogP13.87
Rot. Bonds8

About 2-[4-[3,6,8-tris[4-(1,3-oxazol-2-yl)phenyl]pyren-1-yl]phenyl]-1,3-oxazole

2-[4-[3,6,8-tris[4-(1,3-oxazol-2-yl)phenyl]pyren-1-yl]phenyl]-1,3-oxazole (PubChem CID 121297676) has the molecular formula C52H30N4O4 and a molecular weight of 774.84 g/mol. Its IUPAC name is 2-[4-[3,6,8-tris[4-(1,3-oxazol-2-yl)phenyl]pyren-1-yl]phenyl]-1,3-oxazole.

Molecular Properties

Compound Name2-[4-[3,6,8-tris[4-(1,3-oxazol-2-yl)phenyl]pyren-1-yl]phenyl]-1,3-oxazole
PubChem CID121297676
Molecular FormulaC52H30N4O4
Molecular Weight774.84 g/mol
Exact Mass774.23
IUPAC Name2-[4-[3,6,8-tris[4-(1,3-oxazol-2-yl)phenyl]pyren-1-yl]phenyl]-1,3-oxazole
SMILESc1coc(-c2ccc(-c3cc(-c4ccc(-c5ncco5)cc4)c4ccc5c(-c6ccc(-c7ncco7)cc6)cc(-c6ccc(-c7ncco7)cc6)c6ccc3c4c65)cc2)n1
InChIInChI=1S/C52H30N4O4/c1-9-35(49-53-21-25-57-49)10-2-31(1)43-29-44(32-3-11-36(12-4-32)50-54-22-26-58-50)40-19-20-42-46(34-7-15-38(16-8-34)52-56-24-28-60-52)30-45(41-18-17-39(43)47(40)48(41)42)33-5-13-37(14-6-33)51-55-23-27-59-51/h1-30H
InChIKeyNNXMQXUSPBEWQO-UHFFFAOYSA-N
XLogP13.87
TPSA104.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.84
LogP ≤ 513.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[4-[3,6,8-tris[4-(1,3-oxazol-2-yl)phenyl]pyren-1-yl]phenyl]-1,3-oxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3,6,8-tris[4-(1,3-oxazol-2-yl)phenyl]pyren-1-yl]phenyl]-1,3-oxazole?
The IUPAC name of 2-[4-[3,6,8-tris[4-(1,3-oxazol-2-yl)phenyl]pyren-1-yl]phenyl]-1,3-oxazole (CID 121297676) is 2-[4-[3,6,8-tris[4-(1,3-oxazol-2-yl)phenyl]pyren-1-yl]phenyl]-1,3-oxazole.
What is the SMILES notation for 2-[4-[3,6,8-tris[4-(1,3-oxazol-2-yl)phenyl]pyren-1-yl]phenyl]-1,3-oxazole?
The canonical SMILES for 2-[4-[3,6,8-tris[4-(1,3-oxazol-2-yl)phenyl]pyren-1-yl]phenyl]-1,3-oxazole is c1coc(-c2ccc(-c3cc(-c4ccc(-c5ncco5)cc4)c4ccc5c(-c6ccc(-c7ncco7)cc6)cc(-c6ccc(-c7ncco7)cc6)c6ccc3c4c65)cc2)n1.
What is the InChIKey of 2-[4-[3,6,8-tris[4-(1,3-oxazol-2-yl)phenyl]pyren-1-yl]phenyl]-1,3-oxazole?
The InChIKey is NNXMQXUSPBEWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30N4O4/c1-9-35(49-53-21-25-57-49)10-2-31(1)43-29-44(32-3-11-36(12-4-32)50-54-22-26-58-50)40-19-20-42-46(34-7-15-38(16-8-34)52-56-24-28-60-52)30-45(41-18-17-39(43)47(40)48(41)42)33-5-13-37(14-6-33)51-55-23-27-59-51/h1-30H.
What are the key properties of 2-[4-[3,6,8-tris[4-(1,3-oxazol-2-yl)phenyl]pyren-1-yl]phenyl]-1,3-oxazole?
2-[4-[3,6,8-tris[4-(1,3-oxazol-2-yl)phenyl]pyren-1-yl]phenyl]-1,3-oxazole has a molecular weight of 774.84 g/mol, XLogP of 13.87, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3,6,8-tris[4-(1,3-oxazol-2-yl)phenyl]pyren-1-yl]phenyl]-1,3-oxazole is sourced from PubChem (CID 121297676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).