2,3,4,5,6,7,8-heptadeuterio-9-[2,3,5,6,7,8-hexadeuterio-4-[2,3,5,6-tetradeuterio-4-[5-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)-3,4-bis(2,3,4,5,6-pentadeuteriophenyl)thiophen-2-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline

C58H36N2S — CID 166509424

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

2,3,4,5,6,7,8-heptadeuterio-9-[2,3,5,6,7,8-hexadeuterio-4-[2,3,5,6-tetradeuterio-4-[5-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)-3,4-bis(2,3,4,5,6-pentadeuteriophenyl)thiophen-2-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline (PubChem CID 166509424) has the molecular formula C58H36N2S and a molecular weight of 829.23 g/mol. Its IUPAC name is 2,3,4,5,6,7,8-heptadeuterio-9-[2,3,5,6,7,8-hexadeuterio-4-[2,3,5,6-tetradeuterio-4-[5-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)-3,4-bis(2,3,4,5,6-pentadeuteriophenyl)thiophen-2-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2,3,4,5,6,7,8-heptadeuterio-9-[2,3,5,6,7,8-hexadeuterio-4-[2,3,5,6-tetradeuterio-4-[5-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)-3,4-bis(2,3,4,5,6-pentadeuteriophenyl)thiophen-2-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline
• PubChem CID: 166509424
• Molecular Formula: C58H36N2S
• Molecular Weight: 829.23 g/mol
• Exact Mass: 828.49
• IUPAC Name: 2,3,4,5,6,7,8-heptadeuterio-9-[2,3,5,6,7,8-hexadeuterio-4-[2,3,5,6-tetradeuterio-4-[5-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)-3,4-bis(2,3,4,5,6-pentadeuteriophenyl)thiophen-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(-c3c([2H])c([2H])c(-c4c([2H])c([2H])c(-c5sc(-c6c([2H])c7c([2H])c([2H])c([2H])c([2H])c7c7c([2H])c([2H])c([2H])c([2H])c67)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])c4c([2H])c([2H])c([2H])c([2H])c34)nc12
• InChI: InChI=1S/C58H36N2S/c1-3-14-38(15-4-1)53-54(39-16-5-2-6-17-39)58(51-36-43-18-7-8-20-44(43)46-21-10-12-24-49(46)51)61-57(53)42-29-25-37(26-30-42)45-32-33-50(48-23-11-9-22-47(45)48)52-34-31-41-28-27-40-19-13-35-59-55(40)56(41)60-52/h1-36H/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,36D
• InChIKey: AYZFLVNXHAOHSN-ITVDHXBXSA-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	829.23
LogP ≤ 5	16.31
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-[2,3,5,6,7,8-hexadeuterio-4-[2,3,5,6-tetradeuterio-4-[5-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)-3,4-bis(2,3,4,5,6-pentadeuteriophenyl)thiophen-2-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline?

The IUPAC name of 2,3,4,5,6,7,8-heptadeuterio-9-[2,3,5,6,7,8-hexadeuterio-4-[2,3,5,6-tetradeuterio-4-[5-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)-3,4-bis(2,3,4,5,6-pentadeuteriophenyl)thiophen-2-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline (CID 166509424) is 2,3,4,5,6,7,8-heptadeuterio-9-[2,3,5,6,7,8-hexadeuterio-4-[2,3,5,6-tetradeuterio-4-[5-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)-3,4-bis(2,3,4,5,6-pentadeuteriophenyl)thiophen-2-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline.

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

The canonical SMILES for 2,3,4,5,6,7,8-heptadeuterio-9-[2,3,5,6,7,8-hexadeuterio-4-[2,3,5,6-tetradeuterio-4-[5-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)-3,4-bis(2,3,4,5,6-pentadeuteriophenyl)thiophen-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(-c3c([2H])c([2H])c(-c4c([2H])c([2H])c(-c5sc(-c6c([2H])c7c([2H])c([2H])c([2H])c([2H])c7c7c([2H])c([2H])c([2H])c([2H])c67)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])c4c([2H])c([2H])c([2H])c([2H])c34)nc12.

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

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

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

2,3,4,5,6,7,8-heptadeuterio-9-[2,3,5,6,7,8-hexadeuterio-4-[2,3,5,6-tetradeuterio-4-[5-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)-3,4-bis(2,3,4,5,6-pentadeuteriophenyl)thiophen-2-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline has a molecular weight of 829.23 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-[2,3,5,6,7,8-hexadeuterio-4-[2,3,5,6-tetradeuterio-4-[5-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)-3,4-bis(2,3,4,5,6-pentadeuteriophenyl)thiophen-2-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline is sourced from PubChem (CID 166509424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).