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

C36H24N2S — CID 88858593

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

10-[3-(4,6-dimethyldibenzothiophen-2-yl)phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 88858593) has the molecular formula C36H24N2S and a molecular weight of 516.67 g/mol. Its IUPAC name is 10-[3-(4,6-dimethyldibenzothiophen-2-yl)phenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

• Compound Name: 10-[3-(4,6-dimethyldibenzothiophen-2-yl)phenyl]phenanthro[9,10-b]pyrazine
• PubChem CID: 88858593
• Molecular Formula: C36H24N2S
• Molecular Weight: 516.67 g/mol
• Exact Mass: 516.17
• IUPAC Name: 10-[3-(4,6-dimethyldibenzothiophen-2-yl)phenyl]phenanthro[9,10-b]pyrazine
• SMILES: Cc1cccc2c1sc1c(C)cc(-c3cccc(-c4ccc5c(c4)c4ccccc4c4nccnc54)c3)cc12
• InChI: InChI=1S/C36H24N2S/c1-21-7-5-12-30-32-20-26(17-22(2)36(32)39-35(21)30)24-9-6-8-23(18-24)25-13-14-29-31(19-25)27-10-3-4-11-28(27)33-34(29)38-16-15-37-33/h3-20H,1-2H3
• InChIKey: BBFHBAWUSQJIQE-UHFFFAOYSA-N
• XLogP: 10.25
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.67
LogP ≤ 5	10.25
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-dimethyldibenzothiophen-2-yl)phenyl]phenanthro[9,10-b]pyrazine?

The IUPAC name of 10-[3-(4,6-dimethyldibenzothiophen-2-yl)phenyl]phenanthro[9,10-b]pyrazine (CID 88858593) is 10-[3-(4,6-dimethyldibenzothiophen-2-yl)phenyl]phenanthro[9,10-b]pyrazine.

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

The canonical SMILES for 10-[3-(4,6-dimethyldibenzothiophen-2-yl)phenyl]phenanthro[9,10-b]pyrazine is Cc1cccc2c1sc1c(C)cc(-c3cccc(-c4ccc5c(c4)c4ccccc4c4nccnc54)c3)cc12.

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

The InChIKey is BBFHBAWUSQJIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24N2S/c1-21-7-5-12-30-32-20-26(17-22(2)36(32)39-35(21)30)24-9-6-8-23(18-24)25-13-14-29-31(19-25)27-10-3-4-11-28(27)33-34(29)38-16-15-37-33/h3-20H,1-2H3.

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

10-[3-(4,6-dimethyldibenzothiophen-2-yl)phenyl]phenanthro[9,10-b]pyrazine has a molecular weight of 516.67 g/mol, XLogP of 10.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[3-(4,6-dimethyldibenzothiophen-2-yl)phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 88858593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).