4-[2,3,6,7-tetradeuterio-10-(2-phenylphenyl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene

C42H26O — CID 165153969

About 4-[2,3,6,7-tetradeuterio-10-(2-phenylphenyl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene

4-[2,3,6,7-tetradeuterio-10-(2-phenylphenyl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene (PubChem CID 165153969) has the molecular formula C42H26O and a molecular weight of 550.69 g/mol. Its IUPAC name is 4-[2,3,6,7-tetradeuterio-10-(2-phenylphenyl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene.

Molecular Properties

• Compound Name: 4-[2,3,6,7-tetradeuterio-10-(2-phenylphenyl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
• PubChem CID: 165153969
• Molecular Formula: C42H26O
• Molecular Weight: 550.69 g/mol
• Exact Mass: 550.22
• IUPAC Name: 4-[2,3,6,7-tetradeuterio-10-(2-phenylphenyl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
• SMILES: [2H]c1cc2c(-c3ccc4c(c3)-c3cccc5cccc(c35)O4)c3cc([2H])c([2H])cc3c(-c3ccccc3-c3ccccc3)c2cc1[2H]
• InChI: InChI=1S/C42H26O/c1-2-12-27(13-3-1)30-16-4-5-17-31(30)42-34-20-8-6-18-32(34)40(33-19-7-9-21-35(33)42)29-24-25-38-37(26-29)36-22-10-14-28-15-11-23-39(43-38)41(28)36/h1-26H/i6D,7D,8D,9D
• InChIKey: PQWQMMYCIBAQEW-YKVCKAMESA-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	550.69
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 4-[2,3,6,7-tetradeuterio-10-(2-phenylphenyl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?

The IUPAC name of 4-[2,3,6,7-tetradeuterio-10-(2-phenylphenyl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene (CID 165153969) is 4-[2,3,6,7-tetradeuterio-10-(2-phenylphenyl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene.

What is the SMILES notation for 4-[2,3,6,7-tetradeuterio-10-(2-phenylphenyl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?

The canonical SMILES for 4-[2,3,6,7-tetradeuterio-10-(2-phenylphenyl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene is [2H]c1cc2c(-c3ccc4c(c3)-c3cccc5cccc(c35)O4)c3cc([2H])c([2H])cc3c(-c3ccccc3-c3ccccc3)c2cc1[2H].

What is the InChIKey of 4-[2,3,6,7-tetradeuterio-10-(2-phenylphenyl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?

The InChIKey is PQWQMMYCIBAQEW-YKVCKAMESA-N. The full InChI is InChI=1S/C42H26O/c1-2-12-27(13-3-1)30-16-4-5-17-31(30)42-34-20-8-6-18-32(34)40(33-19-7-9-21-35(33)42)29-24-25-38-37(26-29)36-22-10-14-28-15-11-23-39(43-38)41(28)36/h1-26H/i6D,7D,8D,9D.

What are the key properties of 4-[2,3,6,7-tetradeuterio-10-(2-phenylphenyl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?

4-[2,3,6,7-tetradeuterio-10-(2-phenylphenyl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene has a molecular weight of 550.69 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 4-[2,3,6,7-tetradeuterio-10-(2-phenylphenyl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene is sourced from PubChem (CID 165153969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).