1-phenyl-6-[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

C46H32O — CID 167419066

About 1-phenyl-6-[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-phenyl-6-[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 167419066) has the molecular formula C46H32O and a molecular weight of 617.86 g/mol. Its IUPAC name is 1-phenyl-6-[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-phenyl-6-[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: 167419066
• Molecular Formula: C46H32O
• Molecular Weight: 617.86 g/mol
• Exact Mass: 617.35
• IUPAC Name: 1-phenyl-6-[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(-c4cccc5c4oc4cccc(-c6ccccc6)c45)c3[2H])c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H]
• InChI: InChI=1S/C46H32O/c1-3-14-31(15-4-1)29-42-37-20-7-9-22-39(37)43(40-23-10-8-21-38(40)42)30-32-16-11-19-34(28-32)36-25-12-26-41-45-35(33-17-5-2-6-18-33)24-13-27-44(45)47-46(36)41/h1-28H,29-30H2/i1D,3D,4D,7D,8D,9D,10D,11D,14D,15D,16D,19D,20D,21D,22D,23D,28D
• InChIKey: JRRJFIXIBVTPRQ-LIVWDGMGSA-N
• XLogP: 12.41
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.86
LogP ≤ 5	12.41
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-phenyl-6-[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-phenyl-6-[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 167419066) is 1-phenyl-6-[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-phenyl-6-[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-phenyl-6-[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(-c4cccc5c4oc4cccc(-c6ccccc6)c45)c3[2H])c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H].

What is the InChIKey of 1-phenyl-6-[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 JRRJFIXIBVTPRQ-LIVWDGMGSA-N. The full InChI is InChI=1S/C46H32O/c1-3-14-31(15-4-1)29-42-37-20-7-9-22-39(37)43(40-23-10-8-21-38(40)42)30-32-16-11-19-34(28-32)36-25-12-26-41-45-35(33-17-5-2-6-18-33)24-13-27-44(45)47-46(36)41/h1-28H,29-30H2/i1D,3D,4D,7D,8D,9D,10D,11D,14D,15D,16D,19D,20D,21D,22D,23D,28D.

What are the key properties of 1-phenyl-6-[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-phenyl-6-[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 617.86 g/mol, XLogP of 12.41, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-phenyl-6-[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 167419066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).