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

C48H30O — CID 167406576

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

1-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphthalen-1-yl]dibenzofuran (PubChem CID 167406576) has the molecular formula C48H30O and a molecular weight of 639.87 g/mol. Its IUPAC name is 1-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphthalen-1-yl]dibenzofuran.

Molecular Properties

• Compound Name: 1-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphthalen-1-yl]dibenzofuran
• PubChem CID: 167406576
• Molecular Formula: C48H30O
• Molecular Weight: 639.87 g/mol
• Exact Mass: 639.34
• IUPAC Name: 1-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphthalen-1-yl]dibenzofuran
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4ccc(-c5cccc6oc7ccccc7c56)c5ccccc45)c4c([2H])c([2H])c([2H])c([2H])c34)c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C48H30O/c1-2-14-31(15-3-1)32-16-12-17-33(30-32)46-38-20-6-8-22-40(38)47(41-23-9-7-21-39(41)46)42-29-28-36(34-18-4-5-19-35(34)42)37-25-13-27-45-48(37)43-24-10-11-26-44(43)49-45/h1-30H/i1D,2D,3D,6D,7D,8D,9D,12D,14D,15D,16D,17D,20D,21D,22D,23D,30D
• InChIKey: FKYCFCUMXHLTOI-GKKBQVLHSA-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 1-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphthalen-1-yl]dibenzofuran?

The IUPAC name of 1-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphthalen-1-yl]dibenzofuran (CID 167406576) is 1-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphthalen-1-yl]dibenzofuran.

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

The canonical SMILES for 1-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphthalen-1-yl]dibenzofuran is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4ccc(-c5cccc6oc7ccccc7c56)c5ccccc45)c4c([2H])c([2H])c([2H])c([2H])c34)c2[2H])c([2H])c1[2H].

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

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

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

1-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphthalen-1-yl]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 1-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphthalen-1-yl]dibenzofuran is sourced from PubChem (CID 167406576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).