10-[3-[7-(4-dibenzothiophen-4-ylphenyl)-9,9-dimethylfluoren-2-yl]phenyl]phenanthro[9,10-b]pyrazine

C55H36N2S — CID 129063366

About 10-[3-[7-(4-dibenzothiophen-4-ylphenyl)-9,9-dimethylfluoren-2-yl]phenyl]phenanthro[9,10-b]pyrazine

10-[3-[7-(4-dibenzothiophen-4-ylphenyl)-9,9-dimethylfluoren-2-yl]phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 129063366) has the molecular formula C55H36N2S and a molecular weight of 756.97 g/mol. Its IUPAC name is 10-[3-[7-(4-dibenzothiophen-4-ylphenyl)-9,9-dimethylfluoren-2-yl]phenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

• Compound Name: 10-[3-[7-(4-dibenzothiophen-4-ylphenyl)-9,9-dimethylfluoren-2-yl]phenyl]phenanthro[9,10-b]pyrazine
• PubChem CID: 129063366
• Molecular Formula: C55H36N2S
• Molecular Weight: 756.97 g/mol
• Exact Mass: 756.26
• IUPAC Name: 10-[3-[7-(4-dibenzothiophen-4-ylphenyl)-9,9-dimethylfluoren-2-yl]phenyl]phenanthro[9,10-b]pyrazine
• SMILES: CC1(C)c2cc(-c3ccc(-c4cccc5c4sc4ccccc45)cc3)ccc2-c2ccc(-c3cccc(-c4ccc5c(c4)c4ccccc4c4nccnc54)c3)cc21
• InChI: InChI=1S/C55H36N2S/c1-55(2)49-31-38(33-17-19-34(20-18-33)40-14-8-15-47-44-12-5-6-16-51(44)58-54(40)47)21-24-42(49)43-25-22-39(32-50(43)55)36-10-7-9-35(29-36)37-23-26-46-48(30-37)41-11-3-4-13-45(41)52-53(46)57-28-27-56-52/h3-32H,1-2H3
• InChIKey: AZSPTZMJZTUSQJ-UHFFFAOYSA-N
• XLogP: 15.28
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.97
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 10-[3-[7-(4-dibenzothiophen-4-ylphenyl)-9,9-dimethylfluoren-2-yl]phenyl]phenanthro[9,10-b]pyrazine?

The IUPAC name of 10-[3-[7-(4-dibenzothiophen-4-ylphenyl)-9,9-dimethylfluoren-2-yl]phenyl]phenanthro[9,10-b]pyrazine (CID 129063366) is 10-[3-[7-(4-dibenzothiophen-4-ylphenyl)-9,9-dimethylfluoren-2-yl]phenyl]phenanthro[9,10-b]pyrazine.

What is the SMILES notation for 10-[3-[7-(4-dibenzothiophen-4-ylphenyl)-9,9-dimethylfluoren-2-yl]phenyl]phenanthro[9,10-b]pyrazine?

The canonical SMILES for 10-[3-[7-(4-dibenzothiophen-4-ylphenyl)-9,9-dimethylfluoren-2-yl]phenyl]phenanthro[9,10-b]pyrazine is CC1(C)c2cc(-c3ccc(-c4cccc5c4sc4ccccc45)cc3)ccc2-c2ccc(-c3cccc(-c4ccc5c(c4)c4ccccc4c4nccnc54)c3)cc21.

What is the InChIKey of 10-[3-[7-(4-dibenzothiophen-4-ylphenyl)-9,9-dimethylfluoren-2-yl]phenyl]phenanthro[9,10-b]pyrazine?

The InChIKey is AZSPTZMJZTUSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H36N2S/c1-55(2)49-31-38(33-17-19-34(20-18-33)40-14-8-15-47-44-12-5-6-16-51(44)58-54(40)47)21-24-42(49)43-25-22-39(32-50(43)55)36-10-7-9-35(29-36)37-23-26-46-48(30-37)41-11-3-4-13-45(41)52-53(46)57-28-27-56-52/h3-32H,1-2H3.

What are the key properties of 10-[3-[7-(4-dibenzothiophen-4-ylphenyl)-9,9-dimethylfluoren-2-yl]phenyl]phenanthro[9,10-b]pyrazine?

10-[3-[7-(4-dibenzothiophen-4-ylphenyl)-9,9-dimethylfluoren-2-yl]phenyl]phenanthro[9,10-b]pyrazine has a molecular weight of 756.97 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 10-[3-[7-(4-dibenzothiophen-4-ylphenyl)-9,9-dimethylfluoren-2-yl]phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 129063366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).