2-phenyl-5-[4-[2-[2-[9-phenyl-6-(2-phenylcyclohexa-1,3-dien-1-yl)carbazol-3-yl]phenyl]phenyl]phenyl]-1,3,4-oxadiazole

C56H39N3O — CID 70908934

About 2-phenyl-5-[4-[2-[2-[9-phenyl-6-(2-phenylcyclohexa-1,3-dien-1-yl)carbazol-3-yl]phenyl]phenyl]phenyl]-1,3,4-oxadiazole

2-phenyl-5-[4-[2-[2-[9-phenyl-6-(2-phenylcyclohexa-1,3-dien-1-yl)carbazol-3-yl]phenyl]phenyl]phenyl]-1,3,4-oxadiazole (PubChem CID 70908934) has the molecular formula C56H39N3O and a molecular weight of 769.95 g/mol. Its IUPAC name is 2-phenyl-5-[4-[2-[2-[9-phenyl-6-(2-phenylcyclohexa-1,3-dien-1-yl)carbazol-3-yl]phenyl]phenyl]phenyl]-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-phenyl-5-[4-[2-[2-[9-phenyl-6-(2-phenylcyclohexa-1,3-dien-1-yl)carbazol-3-yl]phenyl]phenyl]phenyl]-1,3,4-oxadiazole
• PubChem CID: 70908934
• Molecular Formula: C56H39N3O
• Molecular Weight: 769.95 g/mol
• Exact Mass: 769.31
• IUPAC Name: 2-phenyl-5-[4-[2-[2-[9-phenyl-6-(2-phenylcyclohexa-1,3-dien-1-yl)carbazol-3-yl]phenyl]phenyl]phenyl]-1,3,4-oxadiazole
• SMILES: C1=CC(c2ccccc2)=C(c2ccc3c(c2)c2cc(-c4ccccc4-c4ccccc4-c4ccc(-c5nnc(-c6ccccc6)o5)cc4)ccc2n3-c2ccccc2)CC1
• InChI: InChI=1S/C56H39N3O/c1-4-16-38(17-5-1)45-22-10-11-24-47(45)42-32-34-53-51(36-42)52-37-43(33-35-54(52)59(53)44-20-8-3-9-21-44)48-25-13-15-27-50(48)49-26-14-12-23-46(49)39-28-30-41(31-29-39)56-58-57-55(60-56)40-18-6-2-7-19-40/h1-10,12-23,25-37H,11,24H2
• InChIKey: DXYCUFAGAZLDKY-UHFFFAOYSA-N
• XLogP: 14.76
• TPSA: 43.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.95
LogP ≤ 5	14.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-5-[4-[2-[2-[9-phenyl-6-(2-phenylcyclohexa-1,3-dien-1-yl)carbazol-3-yl]phenyl]phenyl]phenyl]-1,3,4-oxadiazole?

The IUPAC name of 2-phenyl-5-[4-[2-[2-[9-phenyl-6-(2-phenylcyclohexa-1,3-dien-1-yl)carbazol-3-yl]phenyl]phenyl]phenyl]-1,3,4-oxadiazole (CID 70908934) is 2-phenyl-5-[4-[2-[2-[9-phenyl-6-(2-phenylcyclohexa-1,3-dien-1-yl)carbazol-3-yl]phenyl]phenyl]phenyl]-1,3,4-oxadiazole.

What is the SMILES notation for 2-phenyl-5-[4-[2-[2-[9-phenyl-6-(2-phenylcyclohexa-1,3-dien-1-yl)carbazol-3-yl]phenyl]phenyl]phenyl]-1,3,4-oxadiazole?

The canonical SMILES for 2-phenyl-5-[4-[2-[2-[9-phenyl-6-(2-phenylcyclohexa-1,3-dien-1-yl)carbazol-3-yl]phenyl]phenyl]phenyl]-1,3,4-oxadiazole is C1=CC(c2ccccc2)=C(c2ccc3c(c2)c2cc(-c4ccccc4-c4ccccc4-c4ccc(-c5nnc(-c6ccccc6)o5)cc4)ccc2n3-c2ccccc2)CC1.

What is the InChIKey of 2-phenyl-5-[4-[2-[2-[9-phenyl-6-(2-phenylcyclohexa-1,3-dien-1-yl)carbazol-3-yl]phenyl]phenyl]phenyl]-1,3,4-oxadiazole?

The InChIKey is DXYCUFAGAZLDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H39N3O/c1-4-16-38(17-5-1)45-22-10-11-24-47(45)42-32-34-53-51(36-42)52-37-43(33-35-54(52)59(53)44-20-8-3-9-21-44)48-25-13-15-27-50(48)49-26-14-12-23-46(49)39-28-30-41(31-29-39)56-58-57-55(60-56)40-18-6-2-7-19-40/h1-10,12-23,25-37H,11,24H2.

What are the key properties of 2-phenyl-5-[4-[2-[2-[9-phenyl-6-(2-phenylcyclohexa-1,3-dien-1-yl)carbazol-3-yl]phenyl]phenyl]phenyl]-1,3,4-oxadiazole?

2-phenyl-5-[4-[2-[2-[9-phenyl-6-(2-phenylcyclohexa-1,3-dien-1-yl)carbazol-3-yl]phenyl]phenyl]phenyl]-1,3,4-oxadiazole has a molecular weight of 769.95 g/mol, XLogP of 14.76, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-5-[4-[2-[2-[9-phenyl-6-(2-phenylcyclohexa-1,3-dien-1-yl)carbazol-3-yl]phenyl]phenyl]phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 70908934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).