10-[3-(4,6-diphenyldibenzothiophen-2-yl)phenyl]phenanthro[9,10-b]pyrazine

C46H28N2S — CID 88858592

About 10-[3-(4,6-diphenyldibenzothiophen-2-yl)phenyl]phenanthro[9,10-b]pyrazine

10-[3-(4,6-diphenyldibenzothiophen-2-yl)phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 88858592) has the molecular formula C46H28N2S and a molecular weight of 640.81 g/mol. Its IUPAC name is 10-[3-(4,6-diphenyldibenzothiophen-2-yl)phenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

• Compound Name: 10-[3-(4,6-diphenyldibenzothiophen-2-yl)phenyl]phenanthro[9,10-b]pyrazine
• PubChem CID: 88858592
• Molecular Formula: C46H28N2S
• Molecular Weight: 640.81 g/mol
• Exact Mass: 640.20
• IUPAC Name: 10-[3-(4,6-diphenyldibenzothiophen-2-yl)phenyl]phenanthro[9,10-b]pyrazine
• SMILES: c1ccc(-c2cccc3c2sc2c(-c4ccccc4)cc(-c4cccc(-c5ccc6c(c5)c5ccccc5c5nccnc65)c4)cc23)cc1
• InChI: InChI=1S/C46H28N2S/c1-3-11-29(12-4-1)35-19-10-20-39-42-28-34(27-40(46(42)49-45(35)39)30-13-5-2-6-14-30)32-16-9-15-31(25-32)33-21-22-38-41(26-33)36-17-7-8-18-37(36)43-44(38)48-24-23-47-43/h1-28H
• InChIKey: KJUOJQVDFPJKBM-UHFFFAOYSA-N
• XLogP: 12.97
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.81
LogP ≤ 5	12.97
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 10-[3-(4,6-diphenyldibenzothiophen-2-yl)phenyl]phenanthro[9,10-b]pyrazine?

The IUPAC name of 10-[3-(4,6-diphenyldibenzothiophen-2-yl)phenyl]phenanthro[9,10-b]pyrazine (CID 88858592) is 10-[3-(4,6-diphenyldibenzothiophen-2-yl)phenyl]phenanthro[9,10-b]pyrazine.

What is the SMILES notation for 10-[3-(4,6-diphenyldibenzothiophen-2-yl)phenyl]phenanthro[9,10-b]pyrazine?

The canonical SMILES for 10-[3-(4,6-diphenyldibenzothiophen-2-yl)phenyl]phenanthro[9,10-b]pyrazine is c1ccc(-c2cccc3c2sc2c(-c4ccccc4)cc(-c4cccc(-c5ccc6c(c5)c5ccccc5c5nccnc65)c4)cc23)cc1.

What is the InChIKey of 10-[3-(4,6-diphenyldibenzothiophen-2-yl)phenyl]phenanthro[9,10-b]pyrazine?

The InChIKey is KJUOJQVDFPJKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N2S/c1-3-11-29(12-4-1)35-19-10-20-39-42-28-34(27-40(46(42)49-45(35)39)30-13-5-2-6-14-30)32-16-9-15-31(25-32)33-21-22-38-41(26-33)36-17-7-8-18-37(36)43-44(38)48-24-23-47-43/h1-28H.

What are the key properties of 10-[3-(4,6-diphenyldibenzothiophen-2-yl)phenyl]phenanthro[9,10-b]pyrazine?

10-[3-(4,6-diphenyldibenzothiophen-2-yl)phenyl]phenanthro[9,10-b]pyrazine has a molecular weight of 640.81 g/mol, XLogP of 12.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[3-(4,6-diphenyldibenzothiophen-2-yl)phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 88858592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).