2-[4-[4-deuterio-2,5-bis(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)furan-3-yl]naphthalen-1-yl]-1,10-phenanthroline

C46H28N2O — CID 166509343

About 2-[4-[4-deuterio-2,5-bis(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)furan-3-yl]naphthalen-1-yl]-1,10-phenanthroline

2-[4-[4-deuterio-2,5-bis(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)furan-3-yl]naphthalen-1-yl]-1,10-phenanthroline (PubChem CID 166509343) has the molecular formula C46H28N2O and a molecular weight of 639.83 g/mol. Its IUPAC name is 2-[4-[4-deuterio-2,5-bis(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)furan-3-yl]naphthalen-1-yl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-[4-[4-deuterio-2,5-bis(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)furan-3-yl]naphthalen-1-yl]-1,10-phenanthroline
• PubChem CID: 166509343
• Molecular Formula: C46H28N2O
• Molecular Weight: 639.83 g/mol
• Exact Mass: 639.31
• IUPAC Name: 2-[4-[4-deuterio-2,5-bis(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)furan-3-yl]naphthalen-1-yl]-1,10-phenanthroline
• SMILES: [2H]c1c(-c2c([2H])c([2H])c([2H])c3c([2H])c([2H])c([2H])c([2H])c23)oc(-c2c([2H])c([2H])c([2H])c3c([2H])c([2H])c([2H])c([2H])c23)c1-c1ccc(-c2ccc3ccc4cccnc4c3n2)c2ccccc12
• InChI: InChI=1S/C46H28N2O/c1-3-15-33-29(10-1)12-7-19-39(33)43-28-41(46(49-43)40-20-8-13-30-11-2-4-16-34(30)40)37-24-25-38(36-18-6-5-17-35(36)37)42-26-23-32-22-21-31-14-9-27-47-44(31)45(32)48-42/h1-28H/i1D,2D,3D,4D,7D,8D,10D,11D,12D,13D,15D,16D,19D,20D,28D
• InChIKey: MLSMYJQNGFJQJV-RFOBUPQBSA-N
• XLogP: 12.50
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.83
LogP ≤ 5	12.50
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-[4-[4-deuterio-2,5-bis(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)furan-3-yl]naphthalen-1-yl]-1,10-phenanthroline?

The IUPAC name of 2-[4-[4-deuterio-2,5-bis(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)furan-3-yl]naphthalen-1-yl]-1,10-phenanthroline (CID 166509343) is 2-[4-[4-deuterio-2,5-bis(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)furan-3-yl]naphthalen-1-yl]-1,10-phenanthroline.

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

The canonical SMILES for 2-[4-[4-deuterio-2,5-bis(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)furan-3-yl]naphthalen-1-yl]-1,10-phenanthroline is [2H]c1c(-c2c([2H])c([2H])c([2H])c3c([2H])c([2H])c([2H])c([2H])c23)oc(-c2c([2H])c([2H])c([2H])c3c([2H])c([2H])c([2H])c([2H])c23)c1-c1ccc(-c2ccc3ccc4cccnc4c3n2)c2ccccc12.

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

The InChIKey is MLSMYJQNGFJQJV-RFOBUPQBSA-N. The full InChI is InChI=1S/C46H28N2O/c1-3-15-33-29(10-1)12-7-19-39(33)43-28-41(46(49-43)40-20-8-13-30-11-2-4-16-34(30)40)37-24-25-38(36-18-6-5-17-35(36)37)42-26-23-32-22-21-31-14-9-27-47-44(31)45(32)48-42/h1-28H/i1D,2D,3D,4D,7D,8D,10D,11D,12D,13D,15D,16D,19D,20D,28D.

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

2-[4-[4-deuterio-2,5-bis(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)furan-3-yl]naphthalen-1-yl]-1,10-phenanthroline has a molecular weight of 639.83 g/mol, XLogP of 12.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-deuterio-2,5-bis(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)furan-3-yl]naphthalen-1-yl]-1,10-phenanthroline is sourced from PubChem (CID 166509343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).