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

C40H28O — CID 167419322

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

1-[2,3,4,6-tetradeuterio-5-[[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]methyl]phenyl]dibenzofuran (PubChem CID 167419322) has the molecular formula C40H28O and a molecular weight of 541.77 g/mol. Its IUPAC name is 1-[2,3,4,6-tetradeuterio-5-[[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]methyl]phenyl]dibenzofuran.

Molecular Properties

• Compound Name: 1-[2,3,4,6-tetradeuterio-5-[[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]methyl]phenyl]dibenzofuran
• PubChem CID: 167419322
• Molecular Formula: C40H28O
• Molecular Weight: 541.77 g/mol
• Exact Mass: 541.32
• IUPAC Name: 1-[2,3,4,6-tetradeuterio-5-[[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]methyl]phenyl]dibenzofuran
• SMILES: [2H]c1c([2H])c([2H])c(Cc2c3c([2H])c([2H])c([2H])c([2H])c3c(Cc3c([2H])c([2H])c([2H])c(-c4cccc5oc6ccccc6c45)c3[2H])c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H]
• InChI: InChI=1S/C40H28O/c1-2-12-27(13-3-1)25-36-31-16-4-6-18-33(31)37(34-19-7-5-17-32(34)36)26-28-14-10-15-29(24-28)30-21-11-23-39-40(30)35-20-8-9-22-38(35)41-39/h1-24H,25-26H2/i1D,2D,3D,4D,5D,6D,7D,10D,12D,13D,14D,15D,16D,17D,18D,19D,24D
• InChIKey: OTIMGIOVKFZTBU-AZSGFUOSSA-N
• XLogP: 10.74
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.77
LogP ≤ 5	10.74
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-tetradeuterio-5-[[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]methyl]phenyl]dibenzofuran?

The IUPAC name of 1-[2,3,4,6-tetradeuterio-5-[[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]methyl]phenyl]dibenzofuran (CID 167419322) is 1-[2,3,4,6-tetradeuterio-5-[[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]methyl]phenyl]dibenzofuran.

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

The canonical SMILES for 1-[2,3,4,6-tetradeuterio-5-[[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]methyl]phenyl]dibenzofuran is [2H]c1c([2H])c([2H])c(Cc2c3c([2H])c([2H])c([2H])c([2H])c3c(Cc3c([2H])c([2H])c([2H])c(-c4cccc5oc6ccccc6c45)c3[2H])c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H].

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

The InChIKey is OTIMGIOVKFZTBU-AZSGFUOSSA-N. The full InChI is InChI=1S/C40H28O/c1-2-12-27(13-3-1)25-36-31-16-4-6-18-33(31)37(34-19-7-5-17-32(34)36)26-28-14-10-15-29(24-28)30-21-11-23-39-40(30)35-20-8-9-22-38(35)41-39/h1-24H,25-26H2/i1D,2D,3D,4D,5D,6D,7D,10D,12D,13D,14D,15D,16D,17D,18D,19D,24D.

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

1-[2,3,4,6-tetradeuterio-5-[[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]methyl]phenyl]dibenzofuran has a molecular weight of 541.77 g/mol, XLogP of 10.74, 5 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-tetradeuterio-5-[[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]methyl]phenyl]dibenzofuran is sourced from PubChem (CID 167419322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).