2-[4-[2,4-bis(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-5-(3,4,5,6,7,8-hexadeuterionaphthalen-1-yl)furan-3-yl]naphthalen-1-yl]-3,4,5,6,7,8,9-heptadeuterio-1,10-phenanthroline

C56H34N2O — CID 166508903

About 2-[4-[2,4-bis(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-5-(3,4,5,6,7,8-hexadeuterionaphthalen-1-yl)furan-3-yl]naphthalen-1-yl]-3,4,5,6,7,8,9-heptadeuterio-1,10-phenanthroline

2-[4-[2,4-bis(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-5-(3,4,5,6,7,8-hexadeuterionaphthalen-1-yl)furan-3-yl]naphthalen-1-yl]-3,4,5,6,7,8,9-heptadeuterio-1,10-phenanthroline (PubChem CID 166508903) has the molecular formula C56H34N2O and a molecular weight of 778.07 g/mol. Its IUPAC name is 2-[4-[2,4-bis(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-5-(3,4,5,6,7,8-hexadeuterionaphthalen-1-yl)furan-3-yl]naphthalen-1-yl]-3,4,5,6,7,8,9-heptadeuterio-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-[4-[2,4-bis(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-5-(3,4,5,6,7,8-hexadeuterionaphthalen-1-yl)furan-3-yl]naphthalen-1-yl]-3,4,5,6,7,8,9-heptadeuterio-1,10-phenanthroline
• PubChem CID: 166508903
• Molecular Formula: C56H34N2O
• Molecular Weight: 778.07 g/mol
• Exact Mass: 777.44
• IUPAC Name: 2-[4-[2,4-bis(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-5-(3,4,5,6,7,8-hexadeuterionaphthalen-1-yl)furan-3-yl]naphthalen-1-yl]-3,4,5,6,7,8,9-heptadeuterio-1,10-phenanthroline
• SMILES: [2H]c1cc(-c2oc(-c3c([2H])c([2H])c([2H])c4c([2H])c([2H])c([2H])c([2H])c34)c(-c3ccc(-c4nc5c(c([2H])c4[2H])c([2H])c([2H])c4c([2H])c([2H])c([2H])nc45)c4ccccc34)c2-c2c([2H])c([2H])c([2H])c3c([2H])c([2H])c([2H])c([2H])c23)c2c([2H])c([2H])c([2H])c([2H])c2c1[2H]
• InChI: InChI=1S/C56H34N2O/c1-4-20-40-35(13-1)16-9-25-46(40)51-52(56(49-27-11-18-37-15-3-6-22-42(37)49)59-55(51)48-26-10-17-36-14-2-5-21-41(36)48)47-32-31-45(43-23-7-8-24-44(43)47)50-33-30-39-29-28-38-19-12-34-57-53(38)54(39)58-50/h1-34H/i1D,2D,3D,4D,5D,6D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,25D,27D,28D,29D,30D,33D,34D
• InChIKey: PDGBJUGQOLHSSX-JWPUUTEYSA-N
• XLogP: 15.32
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.07
LogP ≤ 5	15.32
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-[2,4-bis(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-5-(3,4,5,6,7,8-hexadeuterionaphthalen-1-yl)furan-3-yl]naphthalen-1-yl]-3,4,5,6,7,8,9-heptadeuterio-1,10-phenanthroline?

The IUPAC name of 2-[4-[2,4-bis(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-5-(3,4,5,6,7,8-hexadeuterionaphthalen-1-yl)furan-3-yl]naphthalen-1-yl]-3,4,5,6,7,8,9-heptadeuterio-1,10-phenanthroline (CID 166508903) is 2-[4-[2,4-bis(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-5-(3,4,5,6,7,8-hexadeuterionaphthalen-1-yl)furan-3-yl]naphthalen-1-yl]-3,4,5,6,7,8,9-heptadeuterio-1,10-phenanthroline.

What is the SMILES notation for 2-[4-[2,4-bis(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-5-(3,4,5,6,7,8-hexadeuterionaphthalen-1-yl)furan-3-yl]naphthalen-1-yl]-3,4,5,6,7,8,9-heptadeuterio-1,10-phenanthroline?

The canonical SMILES for 2-[4-[2,4-bis(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-5-(3,4,5,6,7,8-hexadeuterionaphthalen-1-yl)furan-3-yl]naphthalen-1-yl]-3,4,5,6,7,8,9-heptadeuterio-1,10-phenanthroline is [2H]c1cc(-c2oc(-c3c([2H])c([2H])c([2H])c4c([2H])c([2H])c([2H])c([2H])c34)c(-c3ccc(-c4nc5c(c([2H])c4[2H])c([2H])c([2H])c4c([2H])c([2H])c([2H])nc45)c4ccccc34)c2-c2c([2H])c([2H])c([2H])c3c([2H])c([2H])c([2H])c([2H])c23)c2c([2H])c([2H])c([2H])c([2H])c2c1[2H].

What is the InChIKey of 2-[4-[2,4-bis(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-5-(3,4,5,6,7,8-hexadeuterionaphthalen-1-yl)furan-3-yl]naphthalen-1-yl]-3,4,5,6,7,8,9-heptadeuterio-1,10-phenanthroline?

The InChIKey is PDGBJUGQOLHSSX-JWPUUTEYSA-N. The full InChI is InChI=1S/C56H34N2O/c1-4-20-40-35(13-1)16-9-25-46(40)51-52(56(49-27-11-18-37-15-3-6-22-42(37)49)59-55(51)48-26-10-17-36-14-2-5-21-41(36)48)47-32-31-45(43-23-7-8-24-44(43)47)50-33-30-39-29-28-38-19-12-34-57-53(38)54(39)58-50/h1-34H/i1D,2D,3D,4D,5D,6D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,25D,27D,28D,29D,30D,33D,34D.

What are the key properties of 2-[4-[2,4-bis(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-5-(3,4,5,6,7,8-hexadeuterionaphthalen-1-yl)furan-3-yl]naphthalen-1-yl]-3,4,5,6,7,8,9-heptadeuterio-1,10-phenanthroline?

2-[4-[2,4-bis(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-5-(3,4,5,6,7,8-hexadeuterionaphthalen-1-yl)furan-3-yl]naphthalen-1-yl]-3,4,5,6,7,8,9-heptadeuterio-1,10-phenanthroline has a molecular weight of 778.07 g/mol, XLogP of 15.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2,4-bis(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-5-(3,4,5,6,7,8-hexadeuterionaphthalen-1-yl)furan-3-yl]naphthalen-1-yl]-3,4,5,6,7,8,9-heptadeuterio-1,10-phenanthroline is sourced from PubChem (CID 166508903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).