12-[2,6-dideuterio-10-(4-phenylphenyl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene

C42H26O — CID 165153908

About 12-[2,6-dideuterio-10-(4-phenylphenyl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene

12-[2,6-dideuterio-10-(4-phenylphenyl)anthracen-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 165153908) has the molecular formula C42H26O and a molecular weight of 548.68 g/mol. Its IUPAC name is 12-[2,6-dideuterio-10-(4-phenylphenyl)anthracen-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-[2,6-dideuterio-10-(4-phenylphenyl)anthracen-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: 165153908
• Molecular Formula: C42H26O
• Molecular Weight: 548.68 g/mol
• Exact Mass: 548.21
• IUPAC Name: 12-[2,6-dideuterio-10-(4-phenylphenyl)anthracen-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]c1ccc2c(-c3ccc4c5c(cccc35)-c3ccccc3O4)c3cc([2H])ccc3c(-c3ccc(-c4ccccc4)cc3)c2c1
• InChI: InChI=1S/C42H26O/c1-2-11-27(12-3-1)28-21-23-29(24-22-28)40-32-14-4-6-16-34(32)41(35-17-7-5-15-33(35)40)37-25-26-39-42-31(18-10-19-36(37)42)30-13-8-9-20-38(30)43-39/h1-26H/i4D,7D
• InChIKey: VTAXDMNBUYYGGW-LZWIMIHNSA-N
• XLogP: 11.92
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.68
LogP ≤ 5	11.92
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-[2,6-dideuterio-10-(4-phenylphenyl)anthracen-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-[2,6-dideuterio-10-(4-phenylphenyl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene (CID 165153908) is 12-[2,6-dideuterio-10-(4-phenylphenyl)anthracen-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-[2,6-dideuterio-10-(4-phenylphenyl)anthracen-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-[2,6-dideuterio-10-(4-phenylphenyl)anthracen-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]c1ccc2c(-c3ccc4c5c(cccc35)-c3ccccc3O4)c3cc([2H])ccc3c(-c3ccc(-c4ccccc4)cc3)c2c1.

What is the InChIKey of 12-[2,6-dideuterio-10-(4-phenylphenyl)anthracen-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 VTAXDMNBUYYGGW-LZWIMIHNSA-N. The full InChI is InChI=1S/C42H26O/c1-2-11-27(12-3-1)28-21-23-29(24-22-28)40-32-14-4-6-16-34(32)41(35-17-7-5-15-33(35)40)37-25-26-39-42-31(18-10-19-36(37)42)30-13-8-9-20-38(30)43-39/h1-26H/i4D,7D.

What are the key properties of 12-[2,6-dideuterio-10-(4-phenylphenyl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene?

12-[2,6-dideuterio-10-(4-phenylphenyl)anthracen-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 548.68 g/mol, XLogP of 11.92, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[2,6-dideuterio-10-(4-phenylphenyl)anthracen-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 165153908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).