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

C38H24O — CID 167405399

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

1,2,3,4,7,8,9-heptadeuterio-6-[10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran (PubChem CID 167405399) has the molecular formula C38H24O and a molecular weight of 503.65 g/mol. Its IUPAC name is 1,2,3,4,7,8,9-heptadeuterio-6-[10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran.

Molecular Properties

• Compound Name: 1,2,3,4,7,8,9-heptadeuterio-6-[10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran
• PubChem CID: 167405399
• Molecular Formula: C38H24O
• Molecular Weight: 503.65 g/mol
• Exact Mass: 503.23
• IUPAC Name: 1,2,3,4,7,8,9-heptadeuterio-6-[10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran
• SMILES: [2H]c1c([2H])c([2H])c2c(oc3c(-c4c5ccccc5c(-c5ccc(-c6ccccc6)cc5)c5ccccc45)c([2H])c([2H])c([2H])c32)c1[2H]
• InChI: InChI=1S/C38H24O/c1-2-11-25(12-3-1)26-21-23-27(24-22-26)36-29-14-4-6-16-31(29)37(32-17-7-5-15-30(32)36)34-19-10-18-33-28-13-8-9-20-35(28)39-38(33)34/h1-24H/i8D,9D,10D,13D,18D,19D,20D
• InChIKey: AOSFTDUMPFQLAQ-JMIDXPDSSA-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	503.65
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 1,2,3,4,7,8,9-heptadeuterio-6-[10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran?

The IUPAC name of 1,2,3,4,7,8,9-heptadeuterio-6-[10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran (CID 167405399) is 1,2,3,4,7,8,9-heptadeuterio-6-[10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran.

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

The canonical SMILES for 1,2,3,4,7,8,9-heptadeuterio-6-[10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran is [2H]c1c([2H])c([2H])c2c(oc3c(-c4c5ccccc5c(-c5ccc(-c6ccccc6)cc5)c5ccccc45)c([2H])c([2H])c([2H])c32)c1[2H].

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

The InChIKey is AOSFTDUMPFQLAQ-JMIDXPDSSA-N. The full InChI is InChI=1S/C38H24O/c1-2-11-25(12-3-1)26-21-23-27(24-22-26)36-29-14-4-6-16-31(29)37(32-17-7-5-15-30(32)36)34-19-10-18-33-28-13-8-9-20-35(28)39-38(33)34/h1-24H/i8D,9D,10D,13D,18D,19D,20D.

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

1,2,3,4,7,8,9-heptadeuterio-6-[10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran has a molecular weight of 503.65 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 1,2,3,4,7,8,9-heptadeuterio-6-[10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran is sourced from PubChem (CID 167405399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).