1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-10-(4-phenanthren-1-yl-2,6-diphenylphenyl)anthracene

C52H34 — CID 177108233

About 1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-10-(4-phenanthren-1-yl-2,6-diphenylphenyl)anthracene

1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-10-(4-phenanthren-1-yl-2,6-diphenylphenyl)anthracene (PubChem CID 177108233) has the molecular formula C52H34 and a molecular weight of 671.92 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-10-(4-phenanthren-1-yl-2,6-diphenylphenyl)anthracene.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-10-(4-phenanthren-1-yl-2,6-diphenylphenyl)anthracene
• PubChem CID: 177108233
• Molecular Formula: C52H34
• Molecular Weight: 671.92 g/mol
• Exact Mass: 671.35
• IUPAC Name: 1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-10-(4-phenanthren-1-yl-2,6-diphenylphenyl)anthracene
• SMILES: [2H]c1c([2H])c([2H])c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3c(-c4ccccc4)cc(-c4cccc5c4ccc4ccccc45)cc3-c3ccccc3)c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H]
• InChI: InChI=1S/C52H34/c1-4-17-35(18-5-1)48-33-39(41-29-16-30-42-40-24-11-10-21-37(40)31-32-43(41)42)34-49(36-19-6-2-7-20-36)52(48)51-46-27-14-12-25-44(46)50(38-22-8-3-9-23-38)45-26-13-15-28-47(45)51/h1-34H/i3D,8D,9D,12D,13D,14D,15D,22D,23D,25D,26D,27D,28D
• InChIKey: OVIXSHJWNGMIGH-ZTFJPSRRSA-N
• XLogP: 14.63
• TPSA: 0.00 Ų
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.92
LogP ≤ 5	14.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-10-(4-phenanthren-1-yl-2,6-diphenylphenyl)anthracene?

The IUPAC name of 1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-10-(4-phenanthren-1-yl-2,6-diphenylphenyl)anthracene (CID 177108233) is 1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-10-(4-phenanthren-1-yl-2,6-diphenylphenyl)anthracene.

What is the SMILES notation for 1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-10-(4-phenanthren-1-yl-2,6-diphenylphenyl)anthracene?

The canonical SMILES for 1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-10-(4-phenanthren-1-yl-2,6-diphenylphenyl)anthracene is [2H]c1c([2H])c([2H])c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3c(-c4ccccc4)cc(-c4cccc5c4ccc4ccccc45)cc3-c3ccccc3)c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H].

What is the InChIKey of 1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-10-(4-phenanthren-1-yl-2,6-diphenylphenyl)anthracene?

The InChIKey is OVIXSHJWNGMIGH-ZTFJPSRRSA-N. The full InChI is InChI=1S/C52H34/c1-4-17-35(18-5-1)48-33-39(41-29-16-30-42-40-24-11-10-21-37(40)31-32-43(41)42)34-49(36-19-6-2-7-20-36)52(48)51-46-27-14-12-25-44(46)50(38-22-8-3-9-23-38)45-26-13-15-28-47(45)51/h1-34H/i3D,8D,9D,12D,13D,14D,15D,22D,23D,25D,26D,27D,28D.

What are the key properties of 1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-10-(4-phenanthren-1-yl-2,6-diphenylphenyl)anthracene?

1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-10-(4-phenanthren-1-yl-2,6-diphenylphenyl)anthracene has a molecular weight of 671.92 g/mol, XLogP of 14.63, 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-(2,3,4,5,6-pentadeuteriophenyl)-10-(4-phenanthren-1-yl-2,6-diphenylphenyl)anthracene is sourced from PubChem (CID 177108233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).