3-[3-[3-[3-(6-naphthalen-1-yldibenzothiophen-4-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine

C56H34N2S — CID 129063173

About 3-[3-[3-[3-(6-naphthalen-1-yldibenzothiophen-4-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine

3-[3-[3-[3-(6-naphthalen-1-yldibenzothiophen-4-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 129063173) has the molecular formula C56H34N2S and a molecular weight of 766.97 g/mol. Its IUPAC name is 3-[3-[3-[3-(6-naphthalen-1-yldibenzothiophen-4-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

• Compound Name: 3-[3-[3-[3-(6-naphthalen-1-yldibenzothiophen-4-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
• PubChem CID: 129063173
• Molecular Formula: C56H34N2S
• Molecular Weight: 766.97 g/mol
• Exact Mass: 766.24
• IUPAC Name: 3-[3-[3-[3-(6-naphthalen-1-yldibenzothiophen-4-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
• SMILES: c1cc(-c2cccc(-c3cnc4c5ccccc5c5ccccc5c4n3)c2)cc(-c2cccc(-c3cccc4c3sc3c(-c5cccc6ccccc56)cccc34)c2)c1
• InChI: InChI=1S/C56H34N2S/c1-2-21-42-35(13-1)14-10-27-44(42)49-28-12-30-51-50-29-11-26-43(55(50)59-56(49)51)40-19-8-17-38(32-40)36-15-7-16-37(31-36)39-18-9-20-41(33-39)52-34-57-53-47-24-5-3-22-45(47)46-23-4-6-25-48(46)54(53)58-52/h1-34H
• InChIKey: RLKDWOFHLYXMHJ-UHFFFAOYSA-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	766.97
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 3-[3-[3-[3-(6-naphthalen-1-yldibenzothiophen-4-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine?

The IUPAC name of 3-[3-[3-[3-(6-naphthalen-1-yldibenzothiophen-4-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine (CID 129063173) is 3-[3-[3-[3-(6-naphthalen-1-yldibenzothiophen-4-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine.

What is the SMILES notation for 3-[3-[3-[3-(6-naphthalen-1-yldibenzothiophen-4-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine?

The canonical SMILES for 3-[3-[3-[3-(6-naphthalen-1-yldibenzothiophen-4-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine is c1cc(-c2cccc(-c3cnc4c5ccccc5c5ccccc5c4n3)c2)cc(-c2cccc(-c3cccc4c3sc3c(-c5cccc6ccccc56)cccc34)c2)c1.

What is the InChIKey of 3-[3-[3-[3-(6-naphthalen-1-yldibenzothiophen-4-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine?

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

What are the key properties of 3-[3-[3-[3-(6-naphthalen-1-yldibenzothiophen-4-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine?

3-[3-[3-[3-(6-naphthalen-1-yldibenzothiophen-4-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine has a molecular weight of 766.97 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 3-[3-[3-[3-(6-naphthalen-1-yldibenzothiophen-4-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 129063173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).