1,2,3,4,5,7,8,9-octadeuterio-6-naphthalen-1-yl-10-(10-phenylanthracen-9-yl)phenanthrene

C44H28 — CID 171415310

About 1,2,3,4,5,7,8,9-octadeuterio-6-naphthalen-1-yl-10-(10-phenylanthracen-9-yl)phenanthrene

1,2,3,4,5,7,8,9-octadeuterio-6-naphthalen-1-yl-10-(10-phenylanthracen-9-yl)phenanthrene (PubChem CID 171415310) has the molecular formula C44H28 and a molecular weight of 564.76 g/mol. Its IUPAC name is 1,2,3,4,5,7,8,9-octadeuterio-6-naphthalen-1-yl-10-(10-phenylanthracen-9-yl)phenanthrene.

Molecular Properties

• Compound Name: 1,2,3,4,5,7,8,9-octadeuterio-6-naphthalen-1-yl-10-(10-phenylanthracen-9-yl)phenanthrene
• PubChem CID: 171415310
• Molecular Formula: C44H28
• Molecular Weight: 564.76 g/mol
• Exact Mass: 564.27
• IUPAC Name: 1,2,3,4,5,7,8,9-octadeuterio-6-naphthalen-1-yl-10-(10-phenylanthracen-9-yl)phenanthrene
• SMILES: [2H]c1c(-c2cccc3ccccc23)c([2H])c2c(c1[2H])c([2H])c(-c1c3ccccc3c(-c3ccccc3)c3ccccc13)c1c([2H])c([2H])c([2H])c([2H])c12
• InChI: InChI=1S/C44H28/c1-2-14-30(15-3-1)43-37-20-8-10-22-39(37)44(40-23-11-9-21-38(40)43)42-28-32-26-25-31(27-41(32)35-18-6-7-19-36(35)42)34-24-12-16-29-13-4-5-17-33(29)34/h1-28H/i6D,7D,18D,19D,25D,26D,27D,28D
• InChIKey: HPGTYFJCDHNBOJ-ZZTUJKEJSA-N
• XLogP: 12.45
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.76
LogP ≤ 5	12.45
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 1,2,3,4,5,7,8,9-octadeuterio-6-naphthalen-1-yl-10-(10-phenylanthracen-9-yl)phenanthrene?

The IUPAC name of 1,2,3,4,5,7,8,9-octadeuterio-6-naphthalen-1-yl-10-(10-phenylanthracen-9-yl)phenanthrene (CID 171415310) is 1,2,3,4,5,7,8,9-octadeuterio-6-naphthalen-1-yl-10-(10-phenylanthracen-9-yl)phenanthrene.

What is the SMILES notation for 1,2,3,4,5,7,8,9-octadeuterio-6-naphthalen-1-yl-10-(10-phenylanthracen-9-yl)phenanthrene?

The canonical SMILES for 1,2,3,4,5,7,8,9-octadeuterio-6-naphthalen-1-yl-10-(10-phenylanthracen-9-yl)phenanthrene is [2H]c1c(-c2cccc3ccccc23)c([2H])c2c(c1[2H])c([2H])c(-c1c3ccccc3c(-c3ccccc3)c3ccccc13)c1c([2H])c([2H])c([2H])c([2H])c12.

What is the InChIKey of 1,2,3,4,5,7,8,9-octadeuterio-6-naphthalen-1-yl-10-(10-phenylanthracen-9-yl)phenanthrene?

The InChIKey is HPGTYFJCDHNBOJ-ZZTUJKEJSA-N. The full InChI is InChI=1S/C44H28/c1-2-14-30(15-3-1)43-37-20-8-10-22-39(37)44(40-23-11-9-21-38(40)43)42-28-32-26-25-31(27-41(32)35-18-6-7-19-36(35)42)34-24-12-16-29-13-4-5-17-33(29)34/h1-28H/i6D,7D,18D,19D,25D,26D,27D,28D.

What are the key properties of 1,2,3,4,5,7,8,9-octadeuterio-6-naphthalen-1-yl-10-(10-phenylanthracen-9-yl)phenanthrene?

1,2,3,4,5,7,8,9-octadeuterio-6-naphthalen-1-yl-10-(10-phenylanthracen-9-yl)phenanthrene has a molecular weight of 564.76 g/mol, XLogP of 12.45, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,5,7,8,9-octadeuterio-6-naphthalen-1-yl-10-(10-phenylanthracen-9-yl)phenanthrene is sourced from PubChem (CID 171415310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).