2,3,4,5,6,7,8-heptadeuterio-9-[4-[2,3,5,6-tetradeuterio-4-[3,4,5-tris(2,3,4,5,6-pentadeuteriophenyl)furan-2-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline

C50H32N2O — CID 166509191

About 2,3,4,5,6,7,8-heptadeuterio-9-[4-[2,3,5,6-tetradeuterio-4-[3,4,5-tris(2,3,4,5,6-pentadeuteriophenyl)furan-2-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline

2,3,4,5,6,7,8-heptadeuterio-9-[4-[2,3,5,6-tetradeuterio-4-[3,4,5-tris(2,3,4,5,6-pentadeuteriophenyl)furan-2-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline (PubChem CID 166509191) has the molecular formula C50H32N2O and a molecular weight of 702.98 g/mol. Its IUPAC name is 2,3,4,5,6,7,8-heptadeuterio-9-[4-[2,3,5,6-tetradeuterio-4-[3,4,5-tris(2,3,4,5,6-pentadeuteriophenyl)furan-2-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2,3,4,5,6,7,8-heptadeuterio-9-[4-[2,3,5,6-tetradeuterio-4-[3,4,5-tris(2,3,4,5,6-pentadeuteriophenyl)furan-2-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline
• PubChem CID: 166509191
• Molecular Formula: C50H32N2O
• Molecular Weight: 702.98 g/mol
• Exact Mass: 702.41
• IUPAC Name: 2,3,4,5,6,7,8-heptadeuterio-9-[4-[2,3,5,6-tetradeuterio-4-[3,4,5-tris(2,3,4,5,6-pentadeuteriophenyl)furan-2-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline
• SMILES: [2H]c1nc2c(c([2H])c1[2H])c([2H])c([2H])c1c([2H])c([2H])c(-c3ccc(-c4c([2H])c([2H])c(-c5oc(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])c(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])c5-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c([2H])c4[2H])c4ccccc34)nc12
• InChI: InChI=1S/C50H32N2O/c1-4-13-34(14-5-1)45-46(35-15-6-2-7-16-35)50(53-49(45)38-17-8-3-9-18-38)39-26-22-33(23-27-39)40-29-30-43(42-21-11-10-20-41(40)42)44-31-28-37-25-24-36-19-12-32-51-47(36)48(37)52-44/h1-32H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,12D,13D,14D,15D,16D,17D,18D,19D,22D,23D,24D,25D,26D,27D,28D,31D,32D
• InChIKey: KYAIPMASAGXTIR-ISJNAUSLSA-N
• XLogP: 13.53
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.98
LogP ≤ 5	13.53
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 2,3,4,5,6,7,8-heptadeuterio-9-[4-[2,3,5,6-tetradeuterio-4-[3,4,5-tris(2,3,4,5,6-pentadeuteriophenyl)furan-2-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline?

The IUPAC name of 2,3,4,5,6,7,8-heptadeuterio-9-[4-[2,3,5,6-tetradeuterio-4-[3,4,5-tris(2,3,4,5,6-pentadeuteriophenyl)furan-2-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline (CID 166509191) is 2,3,4,5,6,7,8-heptadeuterio-9-[4-[2,3,5,6-tetradeuterio-4-[3,4,5-tris(2,3,4,5,6-pentadeuteriophenyl)furan-2-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline.

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

The canonical SMILES for 2,3,4,5,6,7,8-heptadeuterio-9-[4-[2,3,5,6-tetradeuterio-4-[3,4,5-tris(2,3,4,5,6-pentadeuteriophenyl)furan-2-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline is [2H]c1nc2c(c([2H])c1[2H])c([2H])c([2H])c1c([2H])c([2H])c(-c3ccc(-c4c([2H])c([2H])c(-c5oc(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])c(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])c5-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c([2H])c4[2H])c4ccccc34)nc12.

What is the InChIKey of 2,3,4,5,6,7,8-heptadeuterio-9-[4-[2,3,5,6-tetradeuterio-4-[3,4,5-tris(2,3,4,5,6-pentadeuteriophenyl)furan-2-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline?

The InChIKey is KYAIPMASAGXTIR-ISJNAUSLSA-N. The full InChI is InChI=1S/C50H32N2O/c1-4-13-34(14-5-1)45-46(35-15-6-2-7-16-35)50(53-49(45)38-17-8-3-9-18-38)39-26-22-33(23-27-39)40-29-30-43(42-21-11-10-20-41(40)42)44-31-28-37-25-24-36-19-12-32-51-47(36)48(37)52-44/h1-32H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,12D,13D,14D,15D,16D,17D,18D,19D,22D,23D,24D,25D,26D,27D,28D,31D,32D.

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

2,3,4,5,6,7,8-heptadeuterio-9-[4-[2,3,5,6-tetradeuterio-4-[3,4,5-tris(2,3,4,5,6-pentadeuteriophenyl)furan-2-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline has a molecular weight of 702.98 g/mol, XLogP of 13.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,4,5,6,7,8-heptadeuterio-9-[4-[2,3,5,6-tetradeuterio-4-[3,4,5-tris(2,3,4,5,6-pentadeuteriophenyl)furan-2-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline is sourced from PubChem (CID 166509191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).