12-phenyl-6-[(1Z)-1-tetraphenylen-2-ylbuta-1,3-dienyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene

C50H32O — CID 118145353

About 12-phenyl-6-[(1Z)-1-tetraphenylen-2-ylbuta-1,3-dienyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene

12-phenyl-6-[(1Z)-1-tetraphenylen-2-ylbuta-1,3-dienyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene (PubChem CID 118145353) has the molecular formula C50H32O and a molecular weight of 648.81 g/mol. Its IUPAC name is 12-phenyl-6-[(1Z)-1-tetraphenylen-2-ylbuta-1,3-dienyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene.

Molecular Properties

• Compound Name: 12-phenyl-6-[(1Z)-1-tetraphenylen-2-ylbuta-1,3-dienyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene
• PubChem CID: 118145353
• Molecular Formula: C50H32O
• Molecular Weight: 648.81 g/mol
• Exact Mass: 648.25
• IUPAC Name: 12-phenyl-6-[(1Z)-1-tetraphenylen-2-ylbuta-1,3-dienyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene
• SMILES: C=C/C=C(/c1ccc2c(c1)-c1ccccc1-c1ccccc1-c1ccccc1-2)c1cccc2c1Oc1ccc(-c3ccccc3)c3cccc-2c13
• InChI: InChI=1S/C50H32O/c1-2-14-34(45-25-13-26-46-44-24-12-23-43-35(32-15-4-3-5-16-32)29-30-48(49(43)44)51-50(45)46)33-27-28-42-40-21-9-8-19-38(40)36-17-6-7-18-37(36)39-20-10-11-22-41(39)47(42)31-33/h2-31H,1H2/b34-14-,38-36-,39-37-,42-40-,47-41-
• InChIKey: VUCJSUHXEDMGAR-PVHAAUEESA-N
• XLogP: 13.88
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.81
LogP ≤ 5	13.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-phenyl-6-[(1Z)-1-tetraphenylen-2-ylbuta-1,3-dienyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene?

The IUPAC name of 12-phenyl-6-[(1Z)-1-tetraphenylen-2-ylbuta-1,3-dienyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene (CID 118145353) is 12-phenyl-6-[(1Z)-1-tetraphenylen-2-ylbuta-1,3-dienyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene.

What is the SMILES notation for 12-phenyl-6-[(1Z)-1-tetraphenylen-2-ylbuta-1,3-dienyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene?

The canonical SMILES for 12-phenyl-6-[(1Z)-1-tetraphenylen-2-ylbuta-1,3-dienyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene is C=C/C=C(/c1ccc2c(c1)-c1ccccc1-c1ccccc1-c1ccccc1-2)c1cccc2c1Oc1ccc(-c3ccccc3)c3cccc-2c13.

What is the InChIKey of 12-phenyl-6-[(1Z)-1-tetraphenylen-2-ylbuta-1,3-dienyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene?

The InChIKey is VUCJSUHXEDMGAR-PVHAAUEESA-N. The full InChI is InChI=1S/C50H32O/c1-2-14-34(45-25-13-26-46-44-24-12-23-43-35(32-15-4-3-5-16-32)29-30-48(49(43)44)51-50(45)46)33-27-28-42-40-21-9-8-19-38(40)36-17-6-7-18-37(36)39-20-10-11-22-41(39)47(42)31-33/h2-31H,1H2/b34-14-,38-36-,39-37-,42-40-,47-41-.

What are the key properties of 12-phenyl-6-[(1Z)-1-tetraphenylen-2-ylbuta-1,3-dienyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene?

12-phenyl-6-[(1Z)-1-tetraphenylen-2-ylbuta-1,3-dienyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene has a molecular weight of 648.81 g/mol, XLogP of 13.88, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 12-phenyl-6-[(1Z)-1-tetraphenylen-2-ylbuta-1,3-dienyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene is sourced from PubChem (CID 118145353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).