5-(2,3,4,5,6-pentadeuteriophenyl)-12-[3-(2,3,4,5,6-pentadeuteriophenyl)-5-[12-(2,3,4,5,6-pentadeuteriophenyl)benzo[a]anthracen-7-yl]phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene

C58H36O — CID 171045759

About 5-(2,3,4,5,6-pentadeuteriophenyl)-12-[3-(2,3,4,5,6-pentadeuteriophenyl)-5-[12-(2,3,4,5,6-pentadeuteriophenyl)benzo[a]anthracen-7-yl]phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene

5-(2,3,4,5,6-pentadeuteriophenyl)-12-[3-(2,3,4,5,6-pentadeuteriophenyl)-5-[12-(2,3,4,5,6-pentadeuteriophenyl)benzo[a]anthracen-7-yl]phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene (PubChem CID 171045759) has the molecular formula C58H36O and a molecular weight of 764.02 g/mol. Its IUPAC name is 5-(2,3,4,5,6-pentadeuteriophenyl)-12-[3-(2,3,4,5,6-pentadeuteriophenyl)-5-[12-(2,3,4,5,6-pentadeuteriophenyl)benzo[a]anthracen-7-yl]phenyl]-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: 5-(2,3,4,5,6-pentadeuteriophenyl)-12-[3-(2,3,4,5,6-pentadeuteriophenyl)-5-[12-(2,3,4,5,6-pentadeuteriophenyl)benzo[a]anthracen-7-yl]phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene
• PubChem CID: 171045759
• Molecular Formula: C58H36O
• Molecular Weight: 764.02 g/mol
• Exact Mass: 763.37
• IUPAC Name: 5-(2,3,4,5,6-pentadeuteriophenyl)-12-[3-(2,3,4,5,6-pentadeuteriophenyl)-5-[12-(2,3,4,5,6-pentadeuteriophenyl)benzo[a]anthracen-7-yl]phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene
• SMILES: [2H]c1c([2H])c([2H])c(-c2cc(-c3ccc4c5c(cccc35)-c3ccc(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])cc3O4)cc(-c3c4ccccc4c(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c4c3ccc3ccccc34)c2)c([2H])c1[2H]
• InChI: InChI=1S/C58H36O/c1-4-15-37(16-5-1)41-28-29-47-49-26-14-25-48-45(31-32-53(57(48)49)59-54(47)36-41)43-33-42(38-17-6-2-7-18-38)34-44(35-43)55-50-23-12-13-24-51(50)56(40-20-8-3-9-21-40)58-46-22-11-10-19-39(46)27-30-52(55)58/h1-36H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,15D,16D,17D,18D,20D,21D
• InChIKey: FDDDUDFVVNQGDN-YWCHFDHVSA-N
• XLogP: 16.41
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.02
LogP ≤ 5	16.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(2,3,4,5,6-pentadeuteriophenyl)-12-[3-(2,3,4,5,6-pentadeuteriophenyl)-5-[12-(2,3,4,5,6-pentadeuteriophenyl)benzo[a]anthracen-7-yl]phenyl]-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 5-(2,3,4,5,6-pentadeuteriophenyl)-12-[3-(2,3,4,5,6-pentadeuteriophenyl)-5-[12-(2,3,4,5,6-pentadeuteriophenyl)benzo[a]anthracen-7-yl]phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene (CID 171045759) is 5-(2,3,4,5,6-pentadeuteriophenyl)-12-[3-(2,3,4,5,6-pentadeuteriophenyl)-5-[12-(2,3,4,5,6-pentadeuteriophenyl)benzo[a]anthracen-7-yl]phenyl]-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 5-(2,3,4,5,6-pentadeuteriophenyl)-12-[3-(2,3,4,5,6-pentadeuteriophenyl)-5-[12-(2,3,4,5,6-pentadeuteriophenyl)benzo[a]anthracen-7-yl]phenyl]-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 5-(2,3,4,5,6-pentadeuteriophenyl)-12-[3-(2,3,4,5,6-pentadeuteriophenyl)-5-[12-(2,3,4,5,6-pentadeuteriophenyl)benzo[a]anthracen-7-yl]phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene is [2H]c1c([2H])c([2H])c(-c2cc(-c3ccc4c5c(cccc35)-c3ccc(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])cc3O4)cc(-c3c4ccccc4c(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c4c3ccc3ccccc34)c2)c([2H])c1[2H].

What is the InChIKey of 5-(2,3,4,5,6-pentadeuteriophenyl)-12-[3-(2,3,4,5,6-pentadeuteriophenyl)-5-[12-(2,3,4,5,6-pentadeuteriophenyl)benzo[a]anthracen-7-yl]phenyl]-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 FDDDUDFVVNQGDN-YWCHFDHVSA-N. The full InChI is InChI=1S/C58H36O/c1-4-15-37(16-5-1)41-28-29-47-49-26-14-25-48-45(31-32-53(57(48)49)59-54(47)36-41)43-33-42(38-17-6-2-7-18-38)34-44(35-43)55-50-23-12-13-24-51(50)56(40-20-8-3-9-21-40)58-46-22-11-10-19-39(46)27-30-52(55)58/h1-36H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,15D,16D,17D,18D,20D,21D.

What are the key properties of 5-(2,3,4,5,6-pentadeuteriophenyl)-12-[3-(2,3,4,5,6-pentadeuteriophenyl)-5-[12-(2,3,4,5,6-pentadeuteriophenyl)benzo[a]anthracen-7-yl]phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene?

5-(2,3,4,5,6-pentadeuteriophenyl)-12-[3-(2,3,4,5,6-pentadeuteriophenyl)-5-[12-(2,3,4,5,6-pentadeuteriophenyl)benzo[a]anthracen-7-yl]phenyl]-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 764.02 g/mol, XLogP of 16.41, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,3,4,5,6-pentadeuteriophenyl)-12-[3-(2,3,4,5,6-pentadeuteriophenyl)-5-[12-(2,3,4,5,6-pentadeuteriophenyl)benzo[a]anthracen-7-yl]phenyl]-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 171045759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).