1,2,3,7,8-pentadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,4,6-tetradeuterio-5-(10-phenylanthracen-9-yl)phenyl]dibenzofuran

C44H28O — CID 167419253

About 1,2,3,7,8-pentadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,4,6-tetradeuterio-5-(10-phenylanthracen-9-yl)phenyl]dibenzofuran

1,2,3,7,8-pentadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,4,6-tetradeuterio-5-(10-phenylanthracen-9-yl)phenyl]dibenzofuran (PubChem CID 167419253) has the molecular formula C44H28O and a molecular weight of 586.79 g/mol. Its IUPAC name is 1,2,3,7,8-pentadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,4,6-tetradeuterio-5-(10-phenylanthracen-9-yl)phenyl]dibenzofuran.

Molecular Properties

• Compound Name: 1,2,3,7,8-pentadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,4,6-tetradeuterio-5-(10-phenylanthracen-9-yl)phenyl]dibenzofuran
• PubChem CID: 167419253
• Molecular Formula: C44H28O
• Molecular Weight: 586.79 g/mol
• Exact Mass: 586.30
• IUPAC Name: 1,2,3,7,8-pentadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,4,6-tetradeuterio-5-(10-phenylanthracen-9-yl)phenyl]dibenzofuran
• SMILES: [2H]c1cc2c(oc3c(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c([2H])c([2H])c([2H])c32)c(-c2c([2H])c([2H])c([2H])c(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)c2[2H])c1[2H]
• InChI: InChI=1S/C44H28O/c1-3-14-29(15-4-1)33-24-12-26-39-40-27-13-25-34(44(40)45-43(33)39)31-18-11-19-32(28-31)42-37-22-9-7-20-35(37)41(30-16-5-2-6-17-30)36-21-8-10-23-38(36)42/h1-28H/i1D,3D,4D,11D,12D,13D,14D,15D,18D,19D,24D,25D,26D,28D
• InChIKey: YQTQVVCOVMEXBF-WBTSIXLKSA-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	586.79
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 1,2,3,7,8-pentadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,4,6-tetradeuterio-5-(10-phenylanthracen-9-yl)phenyl]dibenzofuran?

The IUPAC name of 1,2,3,7,8-pentadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,4,6-tetradeuterio-5-(10-phenylanthracen-9-yl)phenyl]dibenzofuran (CID 167419253) is 1,2,3,7,8-pentadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,4,6-tetradeuterio-5-(10-phenylanthracen-9-yl)phenyl]dibenzofuran.

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

The canonical SMILES for 1,2,3,7,8-pentadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,4,6-tetradeuterio-5-(10-phenylanthracen-9-yl)phenyl]dibenzofuran is [2H]c1cc2c(oc3c(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c([2H])c([2H])c([2H])c32)c(-c2c([2H])c([2H])c([2H])c(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)c2[2H])c1[2H].

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

The InChIKey is YQTQVVCOVMEXBF-WBTSIXLKSA-N. The full InChI is InChI=1S/C44H28O/c1-3-14-29(15-4-1)33-24-12-26-39-40-27-13-25-34(44(40)45-43(33)39)31-18-11-19-32(28-31)42-37-22-9-7-20-35(37)41(30-16-5-2-6-17-30)36-21-8-10-23-38(36)42/h1-28H/i1D,3D,4D,11D,12D,13D,14D,15D,18D,19D,24D,25D,26D,28D.

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

1,2,3,7,8-pentadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,4,6-tetradeuterio-5-(10-phenylanthracen-9-yl)phenyl]dibenzofuran has a molecular weight of 586.79 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 1,2,3,7,8-pentadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,4,6-tetradeuterio-5-(10-phenylanthracen-9-yl)phenyl]dibenzofuran is sourced from PubChem (CID 167419253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).