1,2,3,4,5,6,7,8-octadeuterio-9-[3,5-dideuterio-2,4,6-tris(2,3,4,5,6-pentadeuteriophenyl)phenyl]-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene

C44H30 — CID 177108213

About 1,2,3,4,5,6,7,8-octadeuterio-9-[3,5-dideuterio-2,4,6-tris(2,3,4,5,6-pentadeuteriophenyl)phenyl]-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene

1,2,3,4,5,6,7,8-octadeuterio-9-[3,5-dideuterio-2,4,6-tris(2,3,4,5,6-pentadeuteriophenyl)phenyl]-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene (PubChem CID 177108213) has the molecular formula C44H30 and a molecular weight of 588.91 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8-octadeuterio-9-[3,5-dideuterio-2,4,6-tris(2,3,4,5,6-pentadeuteriophenyl)phenyl]-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,7,8-octadeuterio-9-[3,5-dideuterio-2,4,6-tris(2,3,4,5,6-pentadeuteriophenyl)phenyl]-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene
• PubChem CID: 177108213
• Molecular Formula: C44H30
• Molecular Weight: 588.91 g/mol
• Exact Mass: 588.42
• IUPAC Name: 1,2,3,4,5,6,7,8-octadeuterio-9-[3,5-dideuterio-2,4,6-tris(2,3,4,5,6-pentadeuteriophenyl)phenyl]-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c4c([2H])c([2H])c([2H])c([2H])c34)c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C44H30/c1-5-17-31(18-6-1)35-29-40(32-19-7-2-8-20-32)44(41(30-35)33-21-9-3-10-22-33)43-38-27-15-13-25-36(38)42(34-23-11-4-12-24-34)37-26-14-16-28-39(37)43/h1-30H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D
• InChIKey: UDYWJTCMUFNSBZ-GMLXFPMMSA-N
• XLogP: 12.33
• TPSA: 0.00 Ų
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.91
LogP ≤ 5	12.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,7,8-octadeuterio-9-[3,5-dideuterio-2,4,6-tris(2,3,4,5,6-pentadeuteriophenyl)phenyl]-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene?

The IUPAC name of 1,2,3,4,5,6,7,8-octadeuterio-9-[3,5-dideuterio-2,4,6-tris(2,3,4,5,6-pentadeuteriophenyl)phenyl]-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene (CID 177108213) is 1,2,3,4,5,6,7,8-octadeuterio-9-[3,5-dideuterio-2,4,6-tris(2,3,4,5,6-pentadeuteriophenyl)phenyl]-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene.

What is the SMILES notation for 1,2,3,4,5,6,7,8-octadeuterio-9-[3,5-dideuterio-2,4,6-tris(2,3,4,5,6-pentadeuteriophenyl)phenyl]-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene?

The canonical SMILES for 1,2,3,4,5,6,7,8-octadeuterio-9-[3,5-dideuterio-2,4,6-tris(2,3,4,5,6-pentadeuteriophenyl)phenyl]-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene is [2H]c1c([2H])c([2H])c(-c2c([2H])c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c4c([2H])c([2H])c([2H])c([2H])c34)c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2[2H])c([2H])c1[2H].

What is the InChIKey of 1,2,3,4,5,6,7,8-octadeuterio-9-[3,5-dideuterio-2,4,6-tris(2,3,4,5,6-pentadeuteriophenyl)phenyl]-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene?

The InChIKey is UDYWJTCMUFNSBZ-GMLXFPMMSA-N. The full InChI is InChI=1S/C44H30/c1-5-17-31(18-6-1)35-29-40(32-19-7-2-8-20-32)44(41(30-35)33-21-9-3-10-22-33)43-38-27-15-13-25-36(38)42(34-23-11-4-12-24-34)37-26-14-16-28-39(37)43/h1-30H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D.

What are the key properties of 1,2,3,4,5,6,7,8-octadeuterio-9-[3,5-dideuterio-2,4,6-tris(2,3,4,5,6-pentadeuteriophenyl)phenyl]-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene?

1,2,3,4,5,6,7,8-octadeuterio-9-[3,5-dideuterio-2,4,6-tris(2,3,4,5,6-pentadeuteriophenyl)phenyl]-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene has a molecular weight of 588.91 g/mol, XLogP of 12.33, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,5,6,7,8-octadeuterio-9-[3,5-dideuterio-2,4,6-tris(2,3,4,5,6-pentadeuteriophenyl)phenyl]-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene is sourced from PubChem (CID 177108213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).