3-[7-(3-dibenzothiophen-2-ylphenyl)-9-ethyl-9-methylfluoren-2-yl]phenanthro[9,10-b]pyrazine

C50H34N2S — CID 129075586

About 3-[7-(3-dibenzothiophen-2-ylphenyl)-9-ethyl-9-methylfluoren-2-yl]phenanthro[9,10-b]pyrazine

3-[7-(3-dibenzothiophen-2-ylphenyl)-9-ethyl-9-methylfluoren-2-yl]phenanthro[9,10-b]pyrazine (PubChem CID 129075586) has the molecular formula C50H34N2S and a molecular weight of 694.90 g/mol. Its IUPAC name is 3-[7-(3-dibenzothiophen-2-ylphenyl)-9-ethyl-9-methylfluoren-2-yl]phenanthro[9,10-b]pyrazine.

Molecular Properties

• Compound Name: 3-[7-(3-dibenzothiophen-2-ylphenyl)-9-ethyl-9-methylfluoren-2-yl]phenanthro[9,10-b]pyrazine
• PubChem CID: 129075586
• Molecular Formula: C50H34N2S
• Molecular Weight: 694.90 g/mol
• Exact Mass: 694.24
• IUPAC Name: 3-[7-(3-dibenzothiophen-2-ylphenyl)-9-ethyl-9-methylfluoren-2-yl]phenanthro[9,10-b]pyrazine
• SMILES: CCC1(C)c2cc(-c3cccc(-c4ccc5sc6ccccc6c5c4)c3)ccc2-c2ccc(-c3cnc4c5ccccc5c5ccccc5c4n3)cc21
• InChI: InChI=1S/C50H34N2S/c1-3-50(2)43-27-33(31-12-10-11-30(25-31)32-21-24-47-42(26-32)39-15-8-9-18-46(39)53-47)19-22-37(43)38-23-20-34(28-44(38)50)45-29-51-48-40-16-6-4-13-35(40)36-14-5-7-17-41(36)49(48)52-45/h4-29H,3H2,1-2H3
• InChIKey: FXSFAYXBARPGHV-UHFFFAOYSA-N
• XLogP: 14.00
• 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	694.90
LogP ≤ 5	14.00
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-[7-(3-dibenzothiophen-2-ylphenyl)-9-ethyl-9-methylfluoren-2-yl]phenanthro[9,10-b]pyrazine?

The IUPAC name of 3-[7-(3-dibenzothiophen-2-ylphenyl)-9-ethyl-9-methylfluoren-2-yl]phenanthro[9,10-b]pyrazine (CID 129075586) is 3-[7-(3-dibenzothiophen-2-ylphenyl)-9-ethyl-9-methylfluoren-2-yl]phenanthro[9,10-b]pyrazine.

What is the SMILES notation for 3-[7-(3-dibenzothiophen-2-ylphenyl)-9-ethyl-9-methylfluoren-2-yl]phenanthro[9,10-b]pyrazine?

The canonical SMILES for 3-[7-(3-dibenzothiophen-2-ylphenyl)-9-ethyl-9-methylfluoren-2-yl]phenanthro[9,10-b]pyrazine is CCC1(C)c2cc(-c3cccc(-c4ccc5sc6ccccc6c5c4)c3)ccc2-c2ccc(-c3cnc4c5ccccc5c5ccccc5c4n3)cc21.

What is the InChIKey of 3-[7-(3-dibenzothiophen-2-ylphenyl)-9-ethyl-9-methylfluoren-2-yl]phenanthro[9,10-b]pyrazine?

The InChIKey is FXSFAYXBARPGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H34N2S/c1-3-50(2)43-27-33(31-12-10-11-30(25-31)32-21-24-47-42(26-32)39-15-8-9-18-46(39)53-47)19-22-37(43)38-23-20-34(28-44(38)50)45-29-51-48-40-16-6-4-13-35(40)36-14-5-7-17-41(36)49(48)52-45/h4-29H,3H2,1-2H3.

What are the key properties of 3-[7-(3-dibenzothiophen-2-ylphenyl)-9-ethyl-9-methylfluoren-2-yl]phenanthro[9,10-b]pyrazine?

3-[7-(3-dibenzothiophen-2-ylphenyl)-9-ethyl-9-methylfluoren-2-yl]phenanthro[9,10-b]pyrazine has a molecular weight of 694.90 g/mol, XLogP of 14.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-(3-dibenzothiophen-2-ylphenyl)-9-ethyl-9-methylfluoren-2-yl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 129075586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).