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

C44H28O — CID 170661740

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

1,2,4,6,7,8-hexadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-9-[10-(2,3,4,6-tetradeuterio-5-phenylphenyl)anthracen-9-yl]dibenzofuran (PubChem CID 170661740) has the molecular formula C44H28O and a molecular weight of 587.80 g/mol. Its IUPAC name is 1,2,4,6,7,8-hexadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-9-[10-(2,3,4,6-tetradeuterio-5-phenylphenyl)anthracen-9-yl]dibenzofuran.

Molecular Properties

• Compound Name: 1,2,4,6,7,8-hexadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-9-[10-(2,3,4,6-tetradeuterio-5-phenylphenyl)anthracen-9-yl]dibenzofuran
• PubChem CID: 170661740
• Molecular Formula: C44H28O
• Molecular Weight: 587.80 g/mol
• Exact Mass: 587.31
• IUPAC Name: 1,2,4,6,7,8-hexadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-9-[10-(2,3,4,6-tetradeuterio-5-phenylphenyl)anthracen-9-yl]dibenzofuran
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c3c(oc4c([2H])c([2H])c([2H])c(-c5c6ccccc6c(-c6c([2H])c([2H])c([2H])c(-c7ccccc7)c6[2H])c6ccccc56)c43)c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C44H28O/c1-3-13-29(14-4-1)31-17-11-18-33(27-31)42-34-19-7-9-21-36(34)43(37-22-10-8-20-35(37)42)39-23-12-24-40-44(39)38-26-25-32(28-41(38)45-40)30-15-5-2-6-16-30/h1-28H/i2D,5D,6D,11D,12D,15D,16D,17D,18D,23D,24D,25D,26D,27D,28D
• InChIKey: IUQVWNIOKYQRQW-FPYUZILHSA-N
• XLogP: 12.56
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.80
LogP ≤ 5	12.56
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 1,2,4,6,7,8-hexadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-9-[10-(2,3,4,6-tetradeuterio-5-phenylphenyl)anthracen-9-yl]dibenzofuran?

The IUPAC name of 1,2,4,6,7,8-hexadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-9-[10-(2,3,4,6-tetradeuterio-5-phenylphenyl)anthracen-9-yl]dibenzofuran (CID 170661740) is 1,2,4,6,7,8-hexadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-9-[10-(2,3,4,6-tetradeuterio-5-phenylphenyl)anthracen-9-yl]dibenzofuran.

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

The canonical SMILES for 1,2,4,6,7,8-hexadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-9-[10-(2,3,4,6-tetradeuterio-5-phenylphenyl)anthracen-9-yl]dibenzofuran is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c3c(oc4c([2H])c([2H])c([2H])c(-c5c6ccccc6c(-c6c([2H])c([2H])c([2H])c(-c7ccccc7)c6[2H])c6ccccc56)c43)c2[2H])c([2H])c1[2H].

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

The InChIKey is IUQVWNIOKYQRQW-FPYUZILHSA-N. The full InChI is InChI=1S/C44H28O/c1-3-13-29(14-4-1)31-17-11-18-33(27-31)42-34-19-7-9-21-36(34)43(37-22-10-8-20-35(37)42)39-23-12-24-40-44(39)38-26-25-32(28-41(38)45-40)30-15-5-2-6-16-30/h1-28H/i2D,5D,6D,11D,12D,15D,16D,17D,18D,23D,24D,25D,26D,27D,28D.

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

1,2,4,6,7,8-hexadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-9-[10-(2,3,4,6-tetradeuterio-5-phenylphenyl)anthracen-9-yl]dibenzofuran has a molecular weight of 587.80 g/mol, XLogP of 12.56, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,4,6,7,8-hexadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-9-[10-(2,3,4,6-tetradeuterio-5-phenylphenyl)anthracen-9-yl]dibenzofuran is sourced from PubChem (CID 170661740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).