2-(2,3,4,5,6-pentadeuteriophenyl)-9-[4-[10-(4-pyridin-2-ylphenyl)anthracen-9-yl]naphthalen-1-yl]-1,10-phenanthroline

C53H33N3 — CID 162506961

About 2-(2,3,4,5,6-pentadeuteriophenyl)-9-[4-[10-(4-pyridin-2-ylphenyl)anthracen-9-yl]naphthalen-1-yl]-1,10-phenanthroline

2-(2,3,4,5,6-pentadeuteriophenyl)-9-[4-[10-(4-pyridin-2-ylphenyl)anthracen-9-yl]naphthalen-1-yl]-1,10-phenanthroline (PubChem CID 162506961) has the molecular formula C53H33N3 and a molecular weight of 716.90 g/mol. Its IUPAC name is 2-(2,3,4,5,6-pentadeuteriophenyl)-9-[4-[10-(4-pyridin-2-ylphenyl)anthracen-9-yl]naphthalen-1-yl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-(2,3,4,5,6-pentadeuteriophenyl)-9-[4-[10-(4-pyridin-2-ylphenyl)anthracen-9-yl]naphthalen-1-yl]-1,10-phenanthroline
• PubChem CID: 162506961
• Molecular Formula: C53H33N3
• Molecular Weight: 716.90 g/mol
• Exact Mass: 716.30
• IUPAC Name: 2-(2,3,4,5,6-pentadeuteriophenyl)-9-[4-[10-(4-pyridin-2-ylphenyl)anthracen-9-yl]naphthalen-1-yl]-1,10-phenanthroline
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc3ccc4ccc(-c5ccc(-c6c7ccccc7c(-c7ccc(-c8ccccn8)cc7)c7ccccc67)c6ccccc56)nc4c3n2)c([2H])c1[2H]
• InChI: InChI=1S/C53H33N3/c1-2-12-34(13-3-1)48-31-27-37-25-26-38-28-32-49(56-53(38)52(37)55-48)41-29-30-46(40-15-5-4-14-39(40)41)51-44-18-8-6-16-42(44)50(43-17-7-9-19-45(43)51)36-23-21-35(22-24-36)47-20-10-11-33-54-47/h1-33H/i1D,2D,3D,12D,13D
• InChIKey: RRUPMLAXLFWXDY-AYAICNHJSA-N
• XLogP: 13.97
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.90
LogP ≤ 5	13.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 2-(2,3,4,5,6-pentadeuteriophenyl)-9-[4-[10-(4-pyridin-2-ylphenyl)anthracen-9-yl]naphthalen-1-yl]-1,10-phenanthroline?

The IUPAC name of 2-(2,3,4,5,6-pentadeuteriophenyl)-9-[4-[10-(4-pyridin-2-ylphenyl)anthracen-9-yl]naphthalen-1-yl]-1,10-phenanthroline (CID 162506961) is 2-(2,3,4,5,6-pentadeuteriophenyl)-9-[4-[10-(4-pyridin-2-ylphenyl)anthracen-9-yl]naphthalen-1-yl]-1,10-phenanthroline.

What is the SMILES notation for 2-(2,3,4,5,6-pentadeuteriophenyl)-9-[4-[10-(4-pyridin-2-ylphenyl)anthracen-9-yl]naphthalen-1-yl]-1,10-phenanthroline?

The canonical SMILES for 2-(2,3,4,5,6-pentadeuteriophenyl)-9-[4-[10-(4-pyridin-2-ylphenyl)anthracen-9-yl]naphthalen-1-yl]-1,10-phenanthroline is [2H]c1c([2H])c([2H])c(-c2ccc3ccc4ccc(-c5ccc(-c6c7ccccc7c(-c7ccc(-c8ccccn8)cc7)c7ccccc67)c6ccccc56)nc4c3n2)c([2H])c1[2H].

What is the InChIKey of 2-(2,3,4,5,6-pentadeuteriophenyl)-9-[4-[10-(4-pyridin-2-ylphenyl)anthracen-9-yl]naphthalen-1-yl]-1,10-phenanthroline?

The InChIKey is RRUPMLAXLFWXDY-AYAICNHJSA-N. The full InChI is InChI=1S/C53H33N3/c1-2-12-34(13-3-1)48-31-27-37-25-26-38-28-32-49(56-53(38)52(37)55-48)41-29-30-46(40-15-5-4-14-39(40)41)51-44-18-8-6-16-42(44)50(43-17-7-9-19-45(43)51)36-23-21-35(22-24-36)47-20-10-11-33-54-47/h1-33H/i1D,2D,3D,12D,13D.

What are the key properties of 2-(2,3,4,5,6-pentadeuteriophenyl)-9-[4-[10-(4-pyridin-2-ylphenyl)anthracen-9-yl]naphthalen-1-yl]-1,10-phenanthroline?

2-(2,3,4,5,6-pentadeuteriophenyl)-9-[4-[10-(4-pyridin-2-ylphenyl)anthracen-9-yl]naphthalen-1-yl]-1,10-phenanthroline has a molecular weight of 716.90 g/mol, XLogP of 13.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,3,4,5,6-pentadeuteriophenyl)-9-[4-[10-(4-pyridin-2-ylphenyl)anthracen-9-yl]naphthalen-1-yl]-1,10-phenanthroline is sourced from PubChem (CID 162506961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).