2,3,4,5,6,7,8-heptadeuterio-9-[4-[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)-2-phenylthiophen-3-yl]naphthalen-1-yl]-1,10-phenanthroline

C58H36N2S — CID 166509306

About 2,3,4,5,6,7,8-heptadeuterio-9-[4-[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)-2-phenylthiophen-3-yl]naphthalen-1-yl]-1,10-phenanthroline

2,3,4,5,6,7,8-heptadeuterio-9-[4-[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)-2-phenylthiophen-3-yl]naphthalen-1-yl]-1,10-phenanthroline (PubChem CID 166509306) has the molecular formula C58H36N2S and a molecular weight of 818.16 g/mol. Its IUPAC name is 2,3,4,5,6,7,8-heptadeuterio-9-[4-[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)-2-phenylthiophen-3-yl]naphthalen-1-yl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2,3,4,5,6,7,8-heptadeuterio-9-[4-[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)-2-phenylthiophen-3-yl]naphthalen-1-yl]-1,10-phenanthroline
• PubChem CID: 166509306
• Molecular Formula: C58H36N2S
• Molecular Weight: 818.16 g/mol
• Exact Mass: 817.42
• IUPAC Name: 2,3,4,5,6,7,8-heptadeuterio-9-[4-[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)-2-phenylthiophen-3-yl]naphthalen-1-yl]-1,10-phenanthroline
• SMILES: [2H]c1nc2c(c([2H])c1[2H])c([2H])c([2H])c1c([2H])c([2H])c(-c3ccc(-c4c(-c5ccccc5)sc(-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)c4-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c4ccccc34)nc12
• InChI: InChI=1S/C58H36N2S/c1-4-17-37(18-5-1)51-45-26-12-14-28-47(45)53(48-29-15-13-27-46(48)51)58-52(38-19-6-2-7-20-38)54(57(61-58)41-21-8-3-9-22-41)49-34-33-44(42-24-10-11-25-43(42)49)50-35-32-40-31-30-39-23-16-36-59-55(39)56(40)60-50/h1-36H/i1D,2D,4D,5D,6D,7D,12D,13D,14D,15D,16D,17D,18D,19D,20D,23D,26D,27D,28D,29D,30D,31D,32D,35D,36D
• InChIKey: ONHAIERJGCLTFG-QWZNQCSQSA-N
• XLogP: 16.31
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.16
LogP ≤ 5	16.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 2,3,4,5,6,7,8-heptadeuterio-9-[4-[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)-2-phenylthiophen-3-yl]naphthalen-1-yl]-1,10-phenanthroline?

The IUPAC name of 2,3,4,5,6,7,8-heptadeuterio-9-[4-[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)-2-phenylthiophen-3-yl]naphthalen-1-yl]-1,10-phenanthroline (CID 166509306) is 2,3,4,5,6,7,8-heptadeuterio-9-[4-[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)-2-phenylthiophen-3-yl]naphthalen-1-yl]-1,10-phenanthroline.

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

The canonical SMILES for 2,3,4,5,6,7,8-heptadeuterio-9-[4-[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)-2-phenylthiophen-3-yl]naphthalen-1-yl]-1,10-phenanthroline is [2H]c1nc2c(c([2H])c1[2H])c([2H])c([2H])c1c([2H])c([2H])c(-c3ccc(-c4c(-c5ccccc5)sc(-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)c4-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c4ccccc34)nc12.

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

The InChIKey is ONHAIERJGCLTFG-QWZNQCSQSA-N. The full InChI is InChI=1S/C58H36N2S/c1-4-17-37(18-5-1)51-45-26-12-14-28-47(45)53(48-29-15-13-27-46(48)51)58-52(38-19-6-2-7-20-38)54(57(61-58)41-21-8-3-9-22-41)49-34-33-44(42-24-10-11-25-43(42)49)50-35-32-40-31-30-39-23-16-36-59-55(39)56(40)60-50/h1-36H/i1D,2D,4D,5D,6D,7D,12D,13D,14D,15D,16D,17D,18D,19D,20D,23D,26D,27D,28D,29D,30D,31D,32D,35D,36D.

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

2,3,4,5,6,7,8-heptadeuterio-9-[4-[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)-2-phenylthiophen-3-yl]naphthalen-1-yl]-1,10-phenanthroline has a molecular weight of 818.16 g/mol, XLogP of 16.31, 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-[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)-2-phenylthiophen-3-yl]naphthalen-1-yl]-1,10-phenanthroline is sourced from PubChem (CID 166509306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).