9-(2,3,4,5,6-pentadeuteriophenyl)-10-[5-(4-phenylphenyl)phenanthren-9-yl]anthracene

C46H30 — CID 171415252

About 9-(2,3,4,5,6-pentadeuteriophenyl)-10-[5-(4-phenylphenyl)phenanthren-9-yl]anthracene

9-(2,3,4,5,6-pentadeuteriophenyl)-10-[5-(4-phenylphenyl)phenanthren-9-yl]anthracene (PubChem CID 171415252) has the molecular formula C46H30 and a molecular weight of 587.78 g/mol. Its IUPAC name is 9-(2,3,4,5,6-pentadeuteriophenyl)-10-[5-(4-phenylphenyl)phenanthren-9-yl]anthracene.

Molecular Properties

• Compound Name: 9-(2,3,4,5,6-pentadeuteriophenyl)-10-[5-(4-phenylphenyl)phenanthren-9-yl]anthracene
• PubChem CID: 171415252
• Molecular Formula: C46H30
• Molecular Weight: 587.78 g/mol
• Exact Mass: 587.27
• IUPAC Name: 9-(2,3,4,5,6-pentadeuteriophenyl)-10-[5-(4-phenylphenyl)phenanthren-9-yl]anthracene
• SMILES: [2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3cc4ccccc4c4c(-c5ccc(-c6ccccc6)cc5)cccc34)c3ccccc23)c([2H])c1[2H]
• InChI: InChI=1S/C46H30/c1-3-14-31(15-4-1)32-26-28-33(29-27-32)36-24-13-25-42-43(30-35-18-7-8-19-37(35)45(36)42)46-40-22-11-9-20-38(40)44(34-16-5-2-6-17-34)39-21-10-12-23-41(39)46/h1-30H/i2D,5D,6D,16D,17D
• InChIKey: YPAOXIWZTYRMKE-KZKSKIOJSA-N
• XLogP: 12.97
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.78
LogP ≤ 5	12.97
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 9-(2,3,4,5,6-pentadeuteriophenyl)-10-[5-(4-phenylphenyl)phenanthren-9-yl]anthracene?

The IUPAC name of 9-(2,3,4,5,6-pentadeuteriophenyl)-10-[5-(4-phenylphenyl)phenanthren-9-yl]anthracene (CID 171415252) is 9-(2,3,4,5,6-pentadeuteriophenyl)-10-[5-(4-phenylphenyl)phenanthren-9-yl]anthracene.

What is the SMILES notation for 9-(2,3,4,5,6-pentadeuteriophenyl)-10-[5-(4-phenylphenyl)phenanthren-9-yl]anthracene?

The canonical SMILES for 9-(2,3,4,5,6-pentadeuteriophenyl)-10-[5-(4-phenylphenyl)phenanthren-9-yl]anthracene is [2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3cc4ccccc4c4c(-c5ccc(-c6ccccc6)cc5)cccc34)c3ccccc23)c([2H])c1[2H].

What is the InChIKey of 9-(2,3,4,5,6-pentadeuteriophenyl)-10-[5-(4-phenylphenyl)phenanthren-9-yl]anthracene?

The InChIKey is YPAOXIWZTYRMKE-KZKSKIOJSA-N. The full InChI is InChI=1S/C46H30/c1-3-14-31(15-4-1)32-26-28-33(29-27-32)36-24-13-25-42-43(30-35-18-7-8-19-37(35)45(36)42)46-40-22-11-9-20-38(40)44(34-16-5-2-6-17-34)39-21-10-12-23-41(39)46/h1-30H/i2D,5D,6D,16D,17D.

What are the key properties of 9-(2,3,4,5,6-pentadeuteriophenyl)-10-[5-(4-phenylphenyl)phenanthren-9-yl]anthracene?

9-(2,3,4,5,6-pentadeuteriophenyl)-10-[5-(4-phenylphenyl)phenanthren-9-yl]anthracene has a molecular weight of 587.78 g/mol, XLogP of 12.97, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(2,3,4,5,6-pentadeuteriophenyl)-10-[5-(4-phenylphenyl)phenanthren-9-yl]anthracene is sourced from PubChem (CID 171415252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).