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

C48H30O — CID 167405320

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

6-naphthalen-1-yl-3-[2,3,4,6-tetradeuterio-5-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]dibenzofuran (PubChem CID 167405320) has the molecular formula C48H30O and a molecular weight of 639.87 g/mol. Its IUPAC name is 6-naphthalen-1-yl-3-[2,3,4,6-tetradeuterio-5-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]dibenzofuran.

Molecular Properties

• Compound Name: 6-naphthalen-1-yl-3-[2,3,4,6-tetradeuterio-5-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]dibenzofuran
• PubChem CID: 167405320
• Molecular Formula: C48H30O
• Molecular Weight: 639.87 g/mol
• Exact Mass: 639.34
• IUPAC Name: 6-naphthalen-1-yl-3-[2,3,4,6-tetradeuterio-5-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]dibenzofuran
• SMILES: [2H]c1c([2H])c([2H])c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3c([2H])c([2H])c([2H])c(-c4ccc5c(c4)oc4c(-c6cccc7ccccc67)cccc45)c3[2H])c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H]
• InChI: InChI=1S/C48H30O/c1-2-14-32(15-3-1)46-39-20-6-8-22-41(39)47(42-23-9-7-21-40(42)46)35-18-10-17-33(29-35)34-27-28-38-44-26-12-25-43(48(44)49-45(38)30-34)37-24-11-16-31-13-4-5-19-36(31)37/h1-30H/i1D,2D,3D,6D,7D,8D,9D,10D,14D,15D,17D,18D,20D,21D,22D,23D,29D
• InChIKey: NOQABDWTOKMUEA-SWPTZYPDSA-N
• XLogP: 13.71
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.87
LogP ≤ 5	13.71
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 6-naphthalen-1-yl-3-[2,3,4,6-tetradeuterio-5-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]dibenzofuran?

The IUPAC name of 6-naphthalen-1-yl-3-[2,3,4,6-tetradeuterio-5-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]dibenzofuran (CID 167405320) is 6-naphthalen-1-yl-3-[2,3,4,6-tetradeuterio-5-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]dibenzofuran.

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

The canonical SMILES for 6-naphthalen-1-yl-3-[2,3,4,6-tetradeuterio-5-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]dibenzofuran is [2H]c1c([2H])c([2H])c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3c([2H])c([2H])c([2H])c(-c4ccc5c(c4)oc4c(-c6cccc7ccccc67)cccc45)c3[2H])c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H].

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

The InChIKey is NOQABDWTOKMUEA-SWPTZYPDSA-N. The full InChI is InChI=1S/C48H30O/c1-2-14-32(15-3-1)46-39-20-6-8-22-41(39)47(42-23-9-7-21-40(42)46)35-18-10-17-33(29-35)34-27-28-38-44-26-12-25-43(48(44)49-45(38)30-34)37-24-11-16-31-13-4-5-19-36(31)37/h1-30H/i1D,2D,3D,6D,7D,8D,9D,10D,14D,15D,17D,18D,20D,21D,22D,23D,29D.

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

6-naphthalen-1-yl-3-[2,3,4,6-tetradeuterio-5-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]dibenzofuran has a molecular weight of 639.87 g/mol, XLogP of 13.71, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6-naphthalen-1-yl-3-[2,3,4,6-tetradeuterio-5-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]dibenzofuran is sourced from PubChem (CID 167405320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).