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

C40H26 — CID 176646895

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

1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-10-(7-phenylphenanthren-2-yl)anthracene (PubChem CID 176646895) has the molecular formula C40H26 and a molecular weight of 519.73 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-10-(7-phenylphenanthren-2-yl)anthracene.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-10-(7-phenylphenanthren-2-yl)anthracene
• PubChem CID: 176646895
• Molecular Formula: C40H26
• Molecular Weight: 519.73 g/mol
• Exact Mass: 519.29
• IUPAC Name: 1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-10-(7-phenylphenanthren-2-yl)anthracene
• SMILES: [2H]c1c([2H])c([2H])c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc4c(ccc5cc(-c6ccccc6)ccc54)c3)c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H]
• InChI: InChI=1S/C40H26/c1-3-11-27(12-4-1)29-21-23-33-30(25-29)19-20-31-26-32(22-24-34(31)33)40-37-17-9-7-15-35(37)39(28-13-5-2-6-14-28)36-16-8-10-18-38(36)40/h1-26H/i2D,5D,6D,7D,8D,9D,10D,13D,14D,15D,16D,17D,18D
• InChIKey: DSZLQDHRVJONDU-SOBOEPJZSA-N
• XLogP: 11.30
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.73
LogP ≤ 5	11.30
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-(7-phenylphenanthren-2-yl)anthracene?

The IUPAC name of 1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-10-(7-phenylphenanthren-2-yl)anthracene (CID 176646895) is 1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-10-(7-phenylphenanthren-2-yl)anthracene.

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

The canonical SMILES for 1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-10-(7-phenylphenanthren-2-yl)anthracene is [2H]c1c([2H])c([2H])c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc4c(ccc5cc(-c6ccccc6)ccc54)c3)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-(7-phenylphenanthren-2-yl)anthracene?

The InChIKey is DSZLQDHRVJONDU-SOBOEPJZSA-N. The full InChI is InChI=1S/C40H26/c1-3-11-27(12-4-1)29-21-23-33-30(25-29)19-20-31-26-32(22-24-34(31)33)40-37-17-9-7-15-35(37)39(28-13-5-2-6-14-28)36-16-8-10-18-38(36)40/h1-26H/i2D,5D,6D,7D,8D,9D,10D,13D,14D,15D,16D,17D,18D.

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

1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-10-(7-phenylphenanthren-2-yl)anthracene has a molecular weight of 519.73 g/mol, XLogP of 11.30, 3 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-(7-phenylphenanthren-2-yl)anthracene is sourced from PubChem (CID 176646895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).