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

C48H30O — CID 167405906

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

1,3,4,6,7,9-hexadeuterio-2-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-1-yl]-8-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran (PubChem CID 167405906) has the molecular formula C48H30O and a molecular weight of 646.91 g/mol. Its IUPAC name is 1,3,4,6,7,9-hexadeuterio-2-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-1-yl]-8-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran.

Molecular Properties

• Compound Name: 1,3,4,6,7,9-hexadeuterio-2-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-1-yl]-8-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
• PubChem CID: 167405906
• Molecular Formula: C48H30O
• Molecular Weight: 646.91 g/mol
• Exact Mass: 646.38
• IUPAC Name: 1,3,4,6,7,9-hexadeuterio-2-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-1-yl]-8-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c3oc4c([2H])c([2H])c(-c5ccc(-c6c7c([2H])c([2H])c([2H])c([2H])c7c(-c7c([2H])c([2H])c([2H])c([2H])c7[2H])c7c([2H])c([2H])c([2H])c([2H])c67)c6ccccc56)c([2H])c4c3c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C48H30O/c1-3-13-31(14-4-1)33-23-27-45-43(29-33)44-30-34(24-28-46(44)49-45)35-25-26-42(37-18-8-7-17-36(35)37)48-40-21-11-9-19-38(40)47(32-15-5-2-6-16-32)39-20-10-12-22-41(39)48/h1-30H/i1D,2D,3D,4D,5D,6D,9D,10D,11D,12D,13D,14D,15D,16D,19D,20D,21D,22D,23D,24D,27D,28D,29D,30D
• InChIKey: NDSOOMVTTQSRKK-YLFLKEEHSA-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	646.91
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 1,3,4,6,7,9-hexadeuterio-2-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-1-yl]-8-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran?

The IUPAC name of 1,3,4,6,7,9-hexadeuterio-2-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-1-yl]-8-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran (CID 167405906) is 1,3,4,6,7,9-hexadeuterio-2-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-1-yl]-8-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran.

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

The canonical SMILES for 1,3,4,6,7,9-hexadeuterio-2-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-1-yl]-8-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c3oc4c([2H])c([2H])c(-c5ccc(-c6c7c([2H])c([2H])c([2H])c([2H])c7c(-c7c([2H])c([2H])c([2H])c([2H])c7[2H])c7c([2H])c([2H])c([2H])c([2H])c67)c6ccccc56)c([2H])c4c3c2[2H])c([2H])c1[2H].

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

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

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

1,3,4,6,7,9-hexadeuterio-2-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-1-yl]-8-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran has a molecular weight of 646.91 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 1,3,4,6,7,9-hexadeuterio-2-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-1-yl]-8-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran is sourced from PubChem (CID 167405906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).