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

C56H34N2S — CID 166508796

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

2-[2,3,5,6,7,8-hexadeuterio-4-(2,4,5-trinaphthalen-1-ylthiophen-3-yl)naphthalen-1-yl]-1,10-phenanthroline (PubChem CID 166508796) has the molecular formula C56H34N2S and a molecular weight of 773.01 g/mol. Its IUPAC name is 2-[2,3,5,6,7,8-hexadeuterio-4-(2,4,5-trinaphthalen-1-ylthiophen-3-yl)naphthalen-1-yl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-[2,3,5,6,7,8-hexadeuterio-4-(2,4,5-trinaphthalen-1-ylthiophen-3-yl)naphthalen-1-yl]-1,10-phenanthroline
• PubChem CID: 166508796
• Molecular Formula: C56H34N2S
• Molecular Weight: 773.01 g/mol
• Exact Mass: 772.28
• IUPAC Name: 2-[2,3,5,6,7,8-hexadeuterio-4-(2,4,5-trinaphthalen-1-ylthiophen-3-yl)naphthalen-1-yl]-1,10-phenanthroline
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3c(-c4cccc5ccccc45)sc(-c4cccc5ccccc45)c3-c3cccc4ccccc34)c([2H])c([2H])c(-c3ccc4ccc5cccnc5c4n3)c2c1[2H]
• InChI: InChI=1S/C56H34N2S/c1-4-20-40-35(13-1)16-9-25-46(40)51-52(56(49-27-11-18-37-15-3-6-22-42(37)49)59-55(51)48-26-10-17-36-14-2-5-21-41(36)48)47-32-31-45(43-23-7-8-24-44(43)47)50-33-30-39-29-28-38-19-12-34-57-53(38)54(39)58-50/h1-34H/i7D,8D,23D,24D,31D,32D
• InChIKey: VZENOIBJDQVMBS-REAWDMOFSA-N
• XLogP: 15.79
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.01
LogP ≤ 5	15.79
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-(2,4,5-trinaphthalen-1-ylthiophen-3-yl)naphthalen-1-yl]-1,10-phenanthroline?

The IUPAC name of 2-[2,3,5,6,7,8-hexadeuterio-4-(2,4,5-trinaphthalen-1-ylthiophen-3-yl)naphthalen-1-yl]-1,10-phenanthroline (CID 166508796) is 2-[2,3,5,6,7,8-hexadeuterio-4-(2,4,5-trinaphthalen-1-ylthiophen-3-yl)naphthalen-1-yl]-1,10-phenanthroline.

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

The canonical SMILES for 2-[2,3,5,6,7,8-hexadeuterio-4-(2,4,5-trinaphthalen-1-ylthiophen-3-yl)naphthalen-1-yl]-1,10-phenanthroline is [2H]c1c([2H])c([2H])c2c(-c3c(-c4cccc5ccccc45)sc(-c4cccc5ccccc45)c3-c3cccc4ccccc34)c([2H])c([2H])c(-c3ccc4ccc5cccnc5c4n3)c2c1[2H].

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

The InChIKey is VZENOIBJDQVMBS-REAWDMOFSA-N. The full InChI is InChI=1S/C56H34N2S/c1-4-20-40-35(13-1)16-9-25-46(40)51-52(56(49-27-11-18-37-15-3-6-22-42(37)49)59-55(51)48-26-10-17-36-14-2-5-21-41(36)48)47-32-31-45(43-23-7-8-24-44(43)47)50-33-30-39-29-28-38-19-12-34-57-53(38)54(39)58-50/h1-34H/i7D,8D,23D,24D,31D,32D.

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

2-[2,3,5,6,7,8-hexadeuterio-4-(2,4,5-trinaphthalen-1-ylthiophen-3-yl)naphthalen-1-yl]-1,10-phenanthroline has a molecular weight of 773.01 g/mol, XLogP of 15.79, 5 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-(2,4,5-trinaphthalen-1-ylthiophen-3-yl)naphthalen-1-yl]-1,10-phenanthroline is sourced from PubChem (CID 166508796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).