14-[4-deuterio-10-(3-phenylphenyl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene

C42H26O — CID 165153764

About 14-[4-deuterio-10-(3-phenylphenyl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene

14-[4-deuterio-10-(3-phenylphenyl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene (PubChem CID 165153764) has the molecular formula C42H26O and a molecular weight of 547.68 g/mol. Its IUPAC name is 14-[4-deuterio-10-(3-phenylphenyl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene.

Molecular Properties

• Compound Name: 14-[4-deuterio-10-(3-phenylphenyl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene
• PubChem CID: 165153764
• Molecular Formula: C42H26O
• Molecular Weight: 547.68 g/mol
• Exact Mass: 547.20
• IUPAC Name: 14-[4-deuterio-10-(3-phenylphenyl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene
• SMILES: [2H]c1cccc2c(-c3ccc4c5c(cccc35)Oc3ccccc3-4)c3ccccc3c(-c3cccc(-c4ccccc4)c3)c12
• InChI: InChI=1S/C42H26O/c1-2-12-27(13-3-1)28-14-10-15-29(26-28)40-31-17-4-6-19-33(31)41(34-20-7-5-18-32(34)40)37-25-24-36-30-16-8-9-22-38(30)43-39-23-11-21-35(37)42(36)39/h1-26H/i17D
• InChIKey: ADPQXBJUQALQHN-OKWSDYJOSA-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	547.68
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 14-[4-deuterio-10-(3-phenylphenyl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene?

The IUPAC name of 14-[4-deuterio-10-(3-phenylphenyl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene (CID 165153764) is 14-[4-deuterio-10-(3-phenylphenyl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene.

What is the SMILES notation for 14-[4-deuterio-10-(3-phenylphenyl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene?

The canonical SMILES for 14-[4-deuterio-10-(3-phenylphenyl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene is [2H]c1cccc2c(-c3ccc4c5c(cccc35)Oc3ccccc3-4)c3ccccc3c(-c3cccc(-c4ccccc4)c3)c12.

What is the InChIKey of 14-[4-deuterio-10-(3-phenylphenyl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene?

The InChIKey is ADPQXBJUQALQHN-OKWSDYJOSA-N. The full InChI is InChI=1S/C42H26O/c1-2-12-27(13-3-1)28-14-10-15-29(26-28)40-31-17-4-6-19-33(31)41(34-20-7-5-18-32(34)40)37-25-24-36-30-16-8-9-22-38(30)43-39-23-11-21-35(37)42(36)39/h1-26H/i17D.

What are the key properties of 14-[4-deuterio-10-(3-phenylphenyl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene?

14-[4-deuterio-10-(3-phenylphenyl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene has a molecular weight of 547.68 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 14-[4-deuterio-10-(3-phenylphenyl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene is sourced from PubChem (CID 165153764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).