1,2,3,4,6,8,9-heptadeuterio-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran

C38H24O — CID 167406674

About 1,2,3,4,6,8,9-heptadeuterio-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran

1,2,3,4,6,8,9-heptadeuterio-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran (PubChem CID 167406674) has the molecular formula C38H24O and a molecular weight of 511.70 g/mol. Its IUPAC name is 1,2,3,4,6,8,9-heptadeuterio-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran.

Molecular Properties

• Compound Name: 1,2,3,4,6,8,9-heptadeuterio-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran
• PubChem CID: 167406674
• Molecular Formula: C38H24O
• Molecular Weight: 511.70 g/mol
• Exact Mass: 511.28
• IUPAC Name: 1,2,3,4,6,8,9-heptadeuterio-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran
• SMILES: [2H]c1c([2H])c([2H])c2c(oc3c([2H])c(-c4c5c([2H])c([2H])c([2H])c([2H])c5c(-c5ccc(-c6ccccc6)cc5)c5c([2H])c([2H])c([2H])c([2H])c45)c([2H])c([2H])c32)c1[2H]
• InChI: InChI=1S/C38H24O/c1-2-10-25(11-3-1)26-18-20-27(21-19-26)37-31-13-4-6-15-33(31)38(34-16-7-5-14-32(34)37)28-22-23-30-29-12-8-9-17-35(29)39-36(30)24-28/h1-24H/i4D,5D,6D,7D,8D,9D,12D,13D,14D,15D,16D,17D,22D,23D,24D
• InChIKey: IJDWHOJLMGACAQ-RMZMQNHISA-N
• XLogP: 10.89
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.70
LogP ≤ 5	10.89
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 1,2,3,4,6,8,9-heptadeuterio-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran?

The IUPAC name of 1,2,3,4,6,8,9-heptadeuterio-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran (CID 167406674) is 1,2,3,4,6,8,9-heptadeuterio-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran.

What is the SMILES notation for 1,2,3,4,6,8,9-heptadeuterio-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran?

The canonical SMILES for 1,2,3,4,6,8,9-heptadeuterio-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran is [2H]c1c([2H])c([2H])c2c(oc3c([2H])c(-c4c5c([2H])c([2H])c([2H])c([2H])c5c(-c5ccc(-c6ccccc6)cc5)c5c([2H])c([2H])c([2H])c([2H])c45)c([2H])c([2H])c32)c1[2H].

What is the InChIKey of 1,2,3,4,6,8,9-heptadeuterio-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran?

The InChIKey is IJDWHOJLMGACAQ-RMZMQNHISA-N. The full InChI is InChI=1S/C38H24O/c1-2-10-25(11-3-1)26-18-20-27(21-19-26)37-31-13-4-6-15-33(31)38(34-16-7-5-14-32(34)37)28-22-23-30-29-12-8-9-17-35(29)39-36(30)24-28/h1-24H/i4D,5D,6D,7D,8D,9D,12D,13D,14D,15D,16D,17D,22D,23D,24D.

What are the key properties of 1,2,3,4,6,8,9-heptadeuterio-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran?

1,2,3,4,6,8,9-heptadeuterio-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran has a molecular weight of 511.70 g/mol, XLogP of 10.89, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,6,8,9-heptadeuterio-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran is sourced from PubChem (CID 167406674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).