2-[2,3,5,6,7,8-hexadeuterio-4-[3-(3,4-diphenyl-5-pyren-1-ylthiophen-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline

C60H36N2S — CID 166509427

About 2-[2,3,5,6,7,8-hexadeuterio-4-[3-(3,4-diphenyl-5-pyren-1-ylthiophen-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline

2-[2,3,5,6,7,8-hexadeuterio-4-[3-(3,4-diphenyl-5-pyren-1-ylthiophen-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline (PubChem CID 166509427) has the molecular formula C60H36N2S and a molecular weight of 823.07 g/mol. Its IUPAC name is 2-[2,3,5,6,7,8-hexadeuterio-4-[3-(3,4-diphenyl-5-pyren-1-ylthiophen-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-[2,3,5,6,7,8-hexadeuterio-4-[3-(3,4-diphenyl-5-pyren-1-ylthiophen-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline
• PubChem CID: 166509427
• Molecular Formula: C60H36N2S
• Molecular Weight: 823.07 g/mol
• Exact Mass: 822.30
• IUPAC Name: 2-[2,3,5,6,7,8-hexadeuterio-4-[3-(3,4-diphenyl-5-pyren-1-ylthiophen-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3ccc4ccc5cccnc5c4n3)c([2H])c([2H])c(-c3cccc(-c4sc(-c5ccc6ccc7cccc8ccc5c6c78)c(-c5ccccc5)c4-c4ccccc4)c3)c2c1[2H]
• InChI: InChI=1S/C60H36N2S/c1-3-12-37(13-4-1)55-56(38-14-5-2-6-15-38)60(51-31-28-41-24-23-39-16-9-17-40-27-30-50(51)54(41)53(39)40)63-59(55)45-19-10-18-44(36-45)46-32-33-49(48-22-8-7-21-47(46)48)52-34-29-43-26-25-42-20-11-35-61-57(42)58(43)62-52/h1-36H/i7D,8D,21D,22D,32D,33D
• InChIKey: QCBNOYCIFKZCKB-BLMWRFAESA-N
• XLogP: 16.90
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.07
LogP ≤ 5	16.90
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-[3-(3,4-diphenyl-5-pyren-1-ylthiophen-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline?

The IUPAC name of 2-[2,3,5,6,7,8-hexadeuterio-4-[3-(3,4-diphenyl-5-pyren-1-ylthiophen-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline (CID 166509427) is 2-[2,3,5,6,7,8-hexadeuterio-4-[3-(3,4-diphenyl-5-pyren-1-ylthiophen-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline.

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

The canonical SMILES for 2-[2,3,5,6,7,8-hexadeuterio-4-[3-(3,4-diphenyl-5-pyren-1-ylthiophen-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline is [2H]c1c([2H])c([2H])c2c(-c3ccc4ccc5cccnc5c4n3)c([2H])c([2H])c(-c3cccc(-c4sc(-c5ccc6ccc7cccc8ccc5c6c78)c(-c5ccccc5)c4-c4ccccc4)c3)c2c1[2H].

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

The InChIKey is QCBNOYCIFKZCKB-BLMWRFAESA-N. The full InChI is InChI=1S/C60H36N2S/c1-3-12-37(13-4-1)55-56(38-14-5-2-6-15-38)60(51-31-28-41-24-23-39-16-9-17-40-27-30-50(51)54(41)53(39)40)63-59(55)45-19-10-18-44(36-45)46-32-33-49(48-22-8-7-21-47(46)48)52-34-29-43-26-25-42-20-11-35-61-57(42)58(43)62-52/h1-36H/i7D,8D,21D,22D,32D,33D.

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

2-[2,3,5,6,7,8-hexadeuterio-4-[3-(3,4-diphenyl-5-pyren-1-ylthiophen-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline has a molecular weight of 823.07 g/mol, XLogP of 16.90, 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-[3-(3,4-diphenyl-5-pyren-1-ylthiophen-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline is sourced from PubChem (CID 166509427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).