2-[2,3,5,6,7,8-hexadeuterio-4-[4-(5-phenanthren-9-yl-3,4-diphenylthiophen-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline

C58H36N2S — CID 166509376

About 2-[2,3,5,6,7,8-hexadeuterio-4-[4-(5-phenanthren-9-yl-3,4-diphenylthiophen-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline

2-[2,3,5,6,7,8-hexadeuterio-4-[4-(5-phenanthren-9-yl-3,4-diphenylthiophen-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline (PubChem CID 166509376) has the molecular formula C58H36N2S and a molecular weight of 799.04 g/mol. Its IUPAC name is 2-[2,3,5,6,7,8-hexadeuterio-4-[4-(5-phenanthren-9-yl-3,4-diphenylthiophen-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-[2,3,5,6,7,8-hexadeuterio-4-[4-(5-phenanthren-9-yl-3,4-diphenylthiophen-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline
• PubChem CID: 166509376
• Molecular Formula: C58H36N2S
• Molecular Weight: 799.04 g/mol
• Exact Mass: 798.30
• IUPAC Name: 2-[2,3,5,6,7,8-hexadeuterio-4-[4-(5-phenanthren-9-yl-3,4-diphenylthiophen-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3ccc4ccc5cccnc5c4n3)c([2H])c([2H])c(-c3ccc(-c4sc(-c5cc6ccccc6c6ccccc56)c(-c5ccccc5)c4-c4ccccc4)cc3)c2c1[2H]
• 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/i9D,11D,22D,23D,32D,33D
• InChIKey: AYZFLVNXHAOHSN-NXAGMVTKSA-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	799.04
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-[2,3,5,6,7,8-hexadeuterio-4-[4-(5-phenanthren-9-yl-3,4-diphenylthiophen-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline?

The IUPAC name of 2-[2,3,5,6,7,8-hexadeuterio-4-[4-(5-phenanthren-9-yl-3,4-diphenylthiophen-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline (CID 166509376) is 2-[2,3,5,6,7,8-hexadeuterio-4-[4-(5-phenanthren-9-yl-3,4-diphenylthiophen-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline.

What is the SMILES notation for 2-[2,3,5,6,7,8-hexadeuterio-4-[4-(5-phenanthren-9-yl-3,4-diphenylthiophen-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline?

The canonical SMILES for 2-[2,3,5,6,7,8-hexadeuterio-4-[4-(5-phenanthren-9-yl-3,4-diphenylthiophen-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline is [2H]c1c([2H])c([2H])c2c(-c3ccc4ccc5cccnc5c4n3)c([2H])c([2H])c(-c3ccc(-c4sc(-c5cc6ccccc6c6ccccc56)c(-c5ccccc5)c4-c4ccccc4)cc3)c2c1[2H].

What is the InChIKey of 2-[2,3,5,6,7,8-hexadeuterio-4-[4-(5-phenanthren-9-yl-3,4-diphenylthiophen-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline?

The InChIKey is AYZFLVNXHAOHSN-NXAGMVTKSA-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/i9D,11D,22D,23D,32D,33D.

What are the key properties of 2-[2,3,5,6,7,8-hexadeuterio-4-[4-(5-phenanthren-9-yl-3,4-diphenylthiophen-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline?

2-[2,3,5,6,7,8-hexadeuterio-4-[4-(5-phenanthren-9-yl-3,4-diphenylthiophen-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline has a molecular weight of 799.04 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-[2,3,5,6,7,8-hexadeuterio-4-[4-(5-phenanthren-9-yl-3,4-diphenylthiophen-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline is sourced from PubChem (CID 166509376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).