6-[3-[3-(5-dibenzothiophen-4-ylnaphthalen-1-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine

C50H30N2S — CID 129063415

About 6-[3-[3-(5-dibenzothiophen-4-ylnaphthalen-1-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine

6-[3-[3-(5-dibenzothiophen-4-ylnaphthalen-1-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 129063415) has the molecular formula C50H30N2S and a molecular weight of 690.87 g/mol. Its IUPAC name is 6-[3-[3-(5-dibenzothiophen-4-ylnaphthalen-1-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

• Compound Name: 6-[3-[3-(5-dibenzothiophen-4-ylnaphthalen-1-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
• PubChem CID: 129063415
• Molecular Formula: C50H30N2S
• Molecular Weight: 690.87 g/mol
• Exact Mass: 690.21
• IUPAC Name: 6-[3-[3-(5-dibenzothiophen-4-ylnaphthalen-1-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
• SMILES: c1cc(-c2cccc(-c3cccc4c(-c5cccc6c5sc5ccccc56)cccc34)c2)cc(-c2ccc3c4ccccc4c4nccnc4c3c2)c1
• InChI: InChI=1S/C50H30N2S/c1-2-16-43-39(14-1)41-25-24-34(30-46(41)49-48(43)51-26-27-52-49)32-11-5-10-31(28-32)33-12-6-13-35(29-33)36-17-7-19-38-37(36)18-8-20-40(38)44-21-9-22-45-42-15-3-4-23-47(42)53-50(44)45/h1-30H
• InChIKey: KIZFPOGLAYNCHO-UHFFFAOYSA-N
• XLogP: 14.13
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.87
LogP ≤ 5	14.13
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 6-[3-[3-(5-dibenzothiophen-4-ylnaphthalen-1-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine?

The IUPAC name of 6-[3-[3-(5-dibenzothiophen-4-ylnaphthalen-1-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine (CID 129063415) is 6-[3-[3-(5-dibenzothiophen-4-ylnaphthalen-1-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine.

What is the SMILES notation for 6-[3-[3-(5-dibenzothiophen-4-ylnaphthalen-1-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine?

The canonical SMILES for 6-[3-[3-(5-dibenzothiophen-4-ylnaphthalen-1-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine is c1cc(-c2cccc(-c3cccc4c(-c5cccc6c5sc5ccccc56)cccc34)c2)cc(-c2ccc3c4ccccc4c4nccnc4c3c2)c1.

What is the InChIKey of 6-[3-[3-(5-dibenzothiophen-4-ylnaphthalen-1-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine?

The InChIKey is KIZFPOGLAYNCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N2S/c1-2-16-43-39(14-1)41-25-24-34(30-46(41)49-48(43)51-26-27-52-49)32-11-5-10-31(28-32)33-12-6-13-35(29-33)36-17-7-19-38-37(36)18-8-20-40(38)44-21-9-22-45-42-15-3-4-23-47(42)53-50(44)45/h1-30H.

What are the key properties of 6-[3-[3-(5-dibenzothiophen-4-ylnaphthalen-1-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine?

6-[3-[3-(5-dibenzothiophen-4-ylnaphthalen-1-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine has a molecular weight of 690.87 g/mol, XLogP of 14.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[3-(5-dibenzothiophen-4-ylnaphthalen-1-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 129063415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).