6-[6-[6-(4-dibenzothiophen-4-ylphenyl)naphthalen-2-yl]naphthalen-2-yl]phenanthro[9,10-b]pyrazine

C54H32N2S — CID 129063325

About 6-[6-[6-(4-dibenzothiophen-4-ylphenyl)naphthalen-2-yl]naphthalen-2-yl]phenanthro[9,10-b]pyrazine

6-[6-[6-(4-dibenzothiophen-4-ylphenyl)naphthalen-2-yl]naphthalen-2-yl]phenanthro[9,10-b]pyrazine (PubChem CID 129063325) has the molecular formula C54H32N2S and a molecular weight of 740.93 g/mol. Its IUPAC name is 6-[6-[6-(4-dibenzothiophen-4-ylphenyl)naphthalen-2-yl]naphthalen-2-yl]phenanthro[9,10-b]pyrazine.

Molecular Properties

• Compound Name: 6-[6-[6-(4-dibenzothiophen-4-ylphenyl)naphthalen-2-yl]naphthalen-2-yl]phenanthro[9,10-b]pyrazine
• PubChem CID: 129063325
• Molecular Formula: C54H32N2S
• Molecular Weight: 740.93 g/mol
• Exact Mass: 740.23
• IUPAC Name: 6-[6-[6-(4-dibenzothiophen-4-ylphenyl)naphthalen-2-yl]naphthalen-2-yl]phenanthro[9,10-b]pyrazine
• SMILES: c1ccc2c(c1)sc1c(-c3ccc(-c4ccc5cc(-c6ccc7cc(-c8ccc9c%10ccccc%10c%10nccnc%10c9c8)ccc7c6)ccc5c4)cc3)cccc12
• InChI: InChI=1S/C54H32N2S/c1-2-8-48-45(6-1)46-25-24-43(32-50(46)53-52(48)55-26-27-56-53)42-23-22-40-30-39(20-21-41(40)31-42)38-19-18-36-28-35(16-17-37(36)29-38)33-12-14-34(15-13-33)44-9-5-10-49-47-7-3-4-11-51(47)57-54(44)49/h1-32H
• InChIKey: FJZMJVMLSFQAJI-UHFFFAOYSA-N
• XLogP: 15.28
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.93
LogP ≤ 5	15.28
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-[6-[6-(4-dibenzothiophen-4-ylphenyl)naphthalen-2-yl]naphthalen-2-yl]phenanthro[9,10-b]pyrazine?

The IUPAC name of 6-[6-[6-(4-dibenzothiophen-4-ylphenyl)naphthalen-2-yl]naphthalen-2-yl]phenanthro[9,10-b]pyrazine (CID 129063325) is 6-[6-[6-(4-dibenzothiophen-4-ylphenyl)naphthalen-2-yl]naphthalen-2-yl]phenanthro[9,10-b]pyrazine.

What is the SMILES notation for 6-[6-[6-(4-dibenzothiophen-4-ylphenyl)naphthalen-2-yl]naphthalen-2-yl]phenanthro[9,10-b]pyrazine?

The canonical SMILES for 6-[6-[6-(4-dibenzothiophen-4-ylphenyl)naphthalen-2-yl]naphthalen-2-yl]phenanthro[9,10-b]pyrazine is c1ccc2c(c1)sc1c(-c3ccc(-c4ccc5cc(-c6ccc7cc(-c8ccc9c%10ccccc%10c%10nccnc%10c9c8)ccc7c6)ccc5c4)cc3)cccc12.

What is the InChIKey of 6-[6-[6-(4-dibenzothiophen-4-ylphenyl)naphthalen-2-yl]naphthalen-2-yl]phenanthro[9,10-b]pyrazine?

The InChIKey is FJZMJVMLSFQAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32N2S/c1-2-8-48-45(6-1)46-25-24-43(32-50(46)53-52(48)55-26-27-56-53)42-23-22-40-30-39(20-21-41(40)31-42)38-19-18-36-28-35(16-17-37(36)29-38)33-12-14-34(15-13-33)44-9-5-10-49-47-7-3-4-11-51(47)57-54(44)49/h1-32H.

What are the key properties of 6-[6-[6-(4-dibenzothiophen-4-ylphenyl)naphthalen-2-yl]naphthalen-2-yl]phenanthro[9,10-b]pyrazine?

6-[6-[6-(4-dibenzothiophen-4-ylphenyl)naphthalen-2-yl]naphthalen-2-yl]phenanthro[9,10-b]pyrazine has a molecular weight of 740.93 g/mol, XLogP of 15.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-[6-(4-dibenzothiophen-4-ylphenyl)naphthalen-2-yl]naphthalen-2-yl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 129063325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).