2,3,4,5-tetradeuterio-6-[2-[2,3,5,6,7,8-hexadeuterio-4-(3,4,5,6,7,8,9-heptadeuterio-1,10-phenanthrolin-2-yl)naphthalen-1-yl]-5-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)furan-3-yl]phenol

C58H36N2O2 — CID 166508871

About 2,3,4,5-tetradeuterio-6-[2-[2,3,5,6,7,8-hexadeuterio-4-(3,4,5,6,7,8,9-heptadeuterio-1,10-phenanthrolin-2-yl)naphthalen-1-yl]-5-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)furan-3-yl]phenol

2,3,4,5-tetradeuterio-6-[2-[2,3,5,6,7,8-hexadeuterio-4-(3,4,5,6,7,8,9-heptadeuterio-1,10-phenanthrolin-2-yl)naphthalen-1-yl]-5-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)furan-3-yl]phenol (PubChem CID 166508871) has the molecular formula C58H36N2O2 and a molecular weight of 828.15 g/mol. Its IUPAC name is 2,3,4,5-tetradeuterio-6-[2-[2,3,5,6,7,8-hexadeuterio-4-(3,4,5,6,7,8,9-heptadeuterio-1,10-phenanthrolin-2-yl)naphthalen-1-yl]-5-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)furan-3-yl]phenol.

Molecular Properties

• Compound Name: 2,3,4,5-tetradeuterio-6-[2-[2,3,5,6,7,8-hexadeuterio-4-(3,4,5,6,7,8,9-heptadeuterio-1,10-phenanthrolin-2-yl)naphthalen-1-yl]-5-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)furan-3-yl]phenol
• PubChem CID: 166508871
• Molecular Formula: C58H36N2O2
• Molecular Weight: 828.15 g/mol
• Exact Mass: 827.50
• IUPAC Name: 2,3,4,5-tetradeuterio-6-[2-[2,3,5,6,7,8-hexadeuterio-4-(3,4,5,6,7,8,9-heptadeuterio-1,10-phenanthrolin-2-yl)naphthalen-1-yl]-5-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)furan-3-yl]phenol
• SMILES: [2H]c1nc2c(c([2H])c1[2H])c([2H])c([2H])c1c([2H])c([2H])c(-c3c([2H])c([2H])c(-c4oc(-c5c6c([2H])c([2H])c([2H])c([2H])c6c(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])c6c([2H])c([2H])c([2H])c([2H])c56)c(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c4-c4c([2H])c([2H])c([2H])c([2H])c4O)c4c([2H])c([2H])c([2H])c([2H])c34)nc12
• InChI: InChI=1S/C58H36N2O2/c61-50-28-14-13-27-48(50)54-52(37-18-5-2-6-19-37)58(53-45-25-11-9-23-43(45)51(36-16-3-1-4-17-36)44-24-10-12-26-46(44)53)62-57(54)47-33-32-42(40-21-7-8-22-41(40)47)49-34-31-39-30-29-38-20-15-35-59-55(38)56(39)60-49/h1-35,61H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D,31D,32D,33D,34D,35D
• InChIKey: BDBBYPONVDKNST-HNLFIKSUSA-N
• XLogP: 15.54
• TPSA: 59.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.15
LogP ≤ 5	15.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 2,3,4,5-tetradeuterio-6-[2-[2,3,5,6,7,8-hexadeuterio-4-(3,4,5,6,7,8,9-heptadeuterio-1,10-phenanthrolin-2-yl)naphthalen-1-yl]-5-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)furan-3-yl]phenol?

The IUPAC name of 2,3,4,5-tetradeuterio-6-[2-[2,3,5,6,7,8-hexadeuterio-4-(3,4,5,6,7,8,9-heptadeuterio-1,10-phenanthrolin-2-yl)naphthalen-1-yl]-5-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)furan-3-yl]phenol (CID 166508871) is 2,3,4,5-tetradeuterio-6-[2-[2,3,5,6,7,8-hexadeuterio-4-(3,4,5,6,7,8,9-heptadeuterio-1,10-phenanthrolin-2-yl)naphthalen-1-yl]-5-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)furan-3-yl]phenol.

What is the SMILES notation for 2,3,4,5-tetradeuterio-6-[2-[2,3,5,6,7,8-hexadeuterio-4-(3,4,5,6,7,8,9-heptadeuterio-1,10-phenanthrolin-2-yl)naphthalen-1-yl]-5-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)furan-3-yl]phenol?

The canonical SMILES for 2,3,4,5-tetradeuterio-6-[2-[2,3,5,6,7,8-hexadeuterio-4-(3,4,5,6,7,8,9-heptadeuterio-1,10-phenanthrolin-2-yl)naphthalen-1-yl]-5-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)furan-3-yl]phenol is [2H]c1nc2c(c([2H])c1[2H])c([2H])c([2H])c1c([2H])c([2H])c(-c3c([2H])c([2H])c(-c4oc(-c5c6c([2H])c([2H])c([2H])c([2H])c6c(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])c6c([2H])c([2H])c([2H])c([2H])c56)c(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c4-c4c([2H])c([2H])c([2H])c([2H])c4O)c4c([2H])c([2H])c([2H])c([2H])c34)nc12.

What is the InChIKey of 2,3,4,5-tetradeuterio-6-[2-[2,3,5,6,7,8-hexadeuterio-4-(3,4,5,6,7,8,9-heptadeuterio-1,10-phenanthrolin-2-yl)naphthalen-1-yl]-5-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)furan-3-yl]phenol?

The InChIKey is BDBBYPONVDKNST-HNLFIKSUSA-N. The full InChI is InChI=1S/C58H36N2O2/c61-50-28-14-13-27-48(50)54-52(37-18-5-2-6-19-37)58(53-45-25-11-9-23-43(45)51(36-16-3-1-4-17-36)44-24-10-12-26-46(44)53)62-57(54)47-33-32-42(40-21-7-8-22-41(40)47)49-34-31-39-30-29-38-20-15-35-59-55(38)56(39)60-49/h1-35,61H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D,31D,32D,33D,34D,35D.

What are the key properties of 2,3,4,5-tetradeuterio-6-[2-[2,3,5,6,7,8-hexadeuterio-4-(3,4,5,6,7,8,9-heptadeuterio-1,10-phenanthrolin-2-yl)naphthalen-1-yl]-5-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)furan-3-yl]phenol?

2,3,4,5-tetradeuterio-6-[2-[2,3,5,6,7,8-hexadeuterio-4-(3,4,5,6,7,8,9-heptadeuterio-1,10-phenanthrolin-2-yl)naphthalen-1-yl]-5-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)furan-3-yl]phenol has a molecular weight of 828.15 g/mol, XLogP of 15.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,4,5-tetradeuterio-6-[2-[2,3,5,6,7,8-hexadeuterio-4-(3,4,5,6,7,8,9-heptadeuterio-1,10-phenanthrolin-2-yl)naphthalen-1-yl]-5-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)furan-3-yl]phenol is sourced from PubChem (CID 166508871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).