3-naphthalen-1-yl-6-[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 167406324

About 3-naphthalen-1-yl-6-[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

3-naphthalen-1-yl-6-[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 167406324) has the molecular formula C48H30O and a molecular weight of 639.87 g/mol. Its IUPAC name is 3-naphthalen-1-yl-6-[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: 3-naphthalen-1-yl-6-[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: 167406324
• Molecular Formula: C48H30O
• Molecular Weight: 639.87 g/mol
• Exact Mass: 639.34
• IUPAC Name: 3-naphthalen-1-yl-6-[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(-c4cccc5c4oc4cc(-c6cccc7ccccc67)ccc45)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)46-40-20-6-8-22-42(40)47(43-23-9-7-21-41(43)46)35-18-10-17-33(29-35)38-25-12-26-44-39-28-27-34(30-45(39)49-48(38)44)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: XGKLUVJUPRPKLX-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 3-naphthalen-1-yl-6-[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 3-naphthalen-1-yl-6-[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 167406324) is 3-naphthalen-1-yl-6-[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 3-naphthalen-1-yl-6-[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 3-naphthalen-1-yl-6-[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(-c4cccc5c4oc4cc(-c6cccc7ccccc67)ccc45)c3[2H])c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H].

What is the InChIKey of 3-naphthalen-1-yl-6-[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 XGKLUVJUPRPKLX-SWPTZYPDSA-N. The full InChI is InChI=1S/C48H30O/c1-2-14-32(15-3-1)46-40-20-6-8-22-42(40)47(43-23-9-7-21-41(43)46)35-18-10-17-33(29-35)38-25-12-26-44-39-28-27-34(30-45(39)49-48(38)44)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 3-naphthalen-1-yl-6-[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?

3-naphthalen-1-yl-6-[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 3-naphthalen-1-yl-6-[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 167406324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).