12-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene

C36H22O — CID 162480206

About 12-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene

12-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene (PubChem CID 162480206) has the molecular formula C36H22O and a molecular weight of 478.62 g/mol. Its IUPAC name is 12-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene.

Molecular Properties

• Compound Name: 12-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
• PubChem CID: 162480206
• Molecular Formula: C36H22O
• Molecular Weight: 478.62 g/mol
• Exact Mass: 478.22
• IUPAC Name: 12-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3ccc4c5c(cccc35)-c3ccccc3O4)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccccc3)c2c1[2H]
• InChI: InChI=1S/C36H22O/c1-2-11-23(12-3-1)34-26-14-4-6-16-28(26)35(29-17-7-5-15-27(29)34)31-21-22-33-36-25(18-10-19-30(31)36)24-13-8-9-20-32(24)37-33/h1-22H/i4D,5D,6D,7D,14D,15D,16D,17D
• InChIKey: VIKJILLQWNBVSH-SSNKMGAWSA-N
• XLogP: 10.25
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.62
LogP ≤ 5	10.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene?

The IUPAC name of 12-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene (CID 162480206) is 12-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene.

What is the SMILES notation for 12-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene?

The canonical SMILES for 12-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene is [2H]c1c([2H])c([2H])c2c(-c3ccc4c5c(cccc35)-c3ccccc3O4)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccccc3)c2c1[2H].

What is the InChIKey of 12-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene?

The InChIKey is VIKJILLQWNBVSH-SSNKMGAWSA-N. The full InChI is InChI=1S/C36H22O/c1-2-11-23(12-3-1)34-26-14-4-6-16-28(26)35(29-17-7-5-15-27(29)34)31-21-22-33-36-25(18-10-19-30(31)36)24-13-8-9-20-32(24)37-33/h1-22H/i4D,5D,6D,7D,14D,15D,16D,17D.

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

12-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene has a molecular weight of 478.62 g/mol, XLogP of 10.25, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene is sourced from PubChem (CID 162480206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).