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

C49H32O — CID 167419121

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

3-naphthalen-1-yl-6-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]phenyl]dibenzofuran (PubChem CID 167419121) has the molecular formula C49H32O and a molecular weight of 649.87 g/mol. Its IUPAC name is 3-naphthalen-1-yl-6-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]phenyl]dibenzofuran.

Molecular Properties

• Compound Name: 3-naphthalen-1-yl-6-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]phenyl]dibenzofuran
• PubChem CID: 167419121
• Molecular Formula: C49H32O
• Molecular Weight: 649.87 g/mol
• Exact Mass: 649.33
• IUPAC Name: 3-naphthalen-1-yl-6-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]phenyl]dibenzofuran
• SMILES: [2H]c1c([2H])c([2H])c(Cc2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3cccc(-c4cccc5c4oc4cc(-c6cccc7ccccc67)ccc45)c3)c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H]
• InChI: InChI=1S/C49H32O/c1-2-13-32(14-3-1)29-46-40-20-6-8-22-43(40)48(44-23-9-7-21-41(44)46)36-18-10-17-34(30-36)39-25-12-26-45-42-28-27-35(31-47(42)50-49(39)45)38-24-11-16-33-15-4-5-19-37(33)38/h1-28,30-31H,29H2/i1D,2D,3D,6D,7D,8D,9D,13D,14D,20D,21D,22D,23D
• InChIKey: IRQJEEQBCRBTCM-CIRSGIHCSA-N
• XLogP: 13.64
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.87
LogP ≤ 5	13.64
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 3-naphthalen-1-yl-6-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]phenyl]dibenzofuran?

The IUPAC name of 3-naphthalen-1-yl-6-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]phenyl]dibenzofuran (CID 167419121) is 3-naphthalen-1-yl-6-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]phenyl]dibenzofuran.

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

The canonical SMILES for 3-naphthalen-1-yl-6-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]phenyl]dibenzofuran is [2H]c1c([2H])c([2H])c(Cc2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3cccc(-c4cccc5c4oc4cc(-c6cccc7ccccc67)ccc45)c3)c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H].

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

The InChIKey is IRQJEEQBCRBTCM-CIRSGIHCSA-N. The full InChI is InChI=1S/C49H32O/c1-2-13-32(14-3-1)29-46-40-20-6-8-22-43(40)48(44-23-9-7-21-41(44)46)36-18-10-17-34(30-36)39-25-12-26-45-42-28-27-35(31-47(42)50-49(39)45)38-24-11-16-33-15-4-5-19-37(33)38/h1-28,30-31H,29H2/i1D,2D,3D,6D,7D,8D,9D,13D,14D,20D,21D,22D,23D.

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

3-naphthalen-1-yl-6-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]phenyl]dibenzofuran has a molecular weight of 649.87 g/mol, XLogP of 13.64, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-naphthalen-1-yl-6-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]phenyl]dibenzofuran is sourced from PubChem (CID 167419121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).