2-[2,3,5,6,7,8-hexadeuterio-4-(5-naphthalen-1-ylfuran-2-yl)naphthalen-1-yl]-1,10-phenanthroline

C36H22N2O — CID 166508995

About 2-[2,3,5,6,7,8-hexadeuterio-4-(5-naphthalen-1-ylfuran-2-yl)naphthalen-1-yl]-1,10-phenanthroline

2-[2,3,5,6,7,8-hexadeuterio-4-(5-naphthalen-1-ylfuran-2-yl)naphthalen-1-yl]-1,10-phenanthroline (PubChem CID 166508995) has the molecular formula C36H22N2O and a molecular weight of 504.62 g/mol. Its IUPAC name is 2-[2,3,5,6,7,8-hexadeuterio-4-(5-naphthalen-1-ylfuran-2-yl)naphthalen-1-yl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-[2,3,5,6,7,8-hexadeuterio-4-(5-naphthalen-1-ylfuran-2-yl)naphthalen-1-yl]-1,10-phenanthroline
• PubChem CID: 166508995
• Molecular Formula: C36H22N2O
• Molecular Weight: 504.62 g/mol
• Exact Mass: 504.21
• IUPAC Name: 2-[2,3,5,6,7,8-hexadeuterio-4-(5-naphthalen-1-ylfuran-2-yl)naphthalen-1-yl]-1,10-phenanthroline
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3ccc(-c4cccc5ccccc45)o3)c([2H])c([2H])c(-c3ccc4ccc5cccnc5c4n3)c2c1[2H]
• InChI: InChI=1S/C36H22N2O/c1-2-10-26-23(7-1)8-5-13-30(26)33-20-21-34(39-33)31-18-17-29(27-11-3-4-12-28(27)31)32-19-16-25-15-14-24-9-6-22-37-35(24)36(25)38-32/h1-22H/i3D,4D,11D,12D,17D,18D
• InChIKey: OWLNTIAFTSOXKX-LRTSLJFPSA-N
• XLogP: 9.68
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.62
LogP ≤ 5	9.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2,3,5,6,7,8-hexadeuterio-4-(5-naphthalen-1-ylfuran-2-yl)naphthalen-1-yl]-1,10-phenanthroline?

The IUPAC name of 2-[2,3,5,6,7,8-hexadeuterio-4-(5-naphthalen-1-ylfuran-2-yl)naphthalen-1-yl]-1,10-phenanthroline (CID 166508995) is 2-[2,3,5,6,7,8-hexadeuterio-4-(5-naphthalen-1-ylfuran-2-yl)naphthalen-1-yl]-1,10-phenanthroline.

What is the SMILES notation for 2-[2,3,5,6,7,8-hexadeuterio-4-(5-naphthalen-1-ylfuran-2-yl)naphthalen-1-yl]-1,10-phenanthroline?

The canonical SMILES for 2-[2,3,5,6,7,8-hexadeuterio-4-(5-naphthalen-1-ylfuran-2-yl)naphthalen-1-yl]-1,10-phenanthroline is [2H]c1c([2H])c([2H])c2c(-c3ccc(-c4cccc5ccccc45)o3)c([2H])c([2H])c(-c3ccc4ccc5cccnc5c4n3)c2c1[2H].

What is the InChIKey of 2-[2,3,5,6,7,8-hexadeuterio-4-(5-naphthalen-1-ylfuran-2-yl)naphthalen-1-yl]-1,10-phenanthroline?

The InChIKey is OWLNTIAFTSOXKX-LRTSLJFPSA-N. The full InChI is InChI=1S/C36H22N2O/c1-2-10-26-23(7-1)8-5-13-30(26)33-20-21-34(39-33)31-18-17-29(27-11-3-4-12-28(27)31)32-19-16-25-15-14-24-9-6-22-37-35(24)36(25)38-32/h1-22H/i3D,4D,11D,12D,17D,18D.

What are the key properties of 2-[2,3,5,6,7,8-hexadeuterio-4-(5-naphthalen-1-ylfuran-2-yl)naphthalen-1-yl]-1,10-phenanthroline?

2-[2,3,5,6,7,8-hexadeuterio-4-(5-naphthalen-1-ylfuran-2-yl)naphthalen-1-yl]-1,10-phenanthroline has a molecular weight of 504.62 g/mol, XLogP of 9.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,3,5,6,7,8-hexadeuterio-4-(5-naphthalen-1-ylfuran-2-yl)naphthalen-1-yl]-1,10-phenanthroline is sourced from PubChem (CID 166508995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).