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

C55H36N2S — CID 129063218

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

3-[4-[4-(7-dibenzothiophen-2-yl-9,9-dimethylfluoren-2-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 129063218) has the molecular formula C55H36N2S and a molecular weight of 756.97 g/mol. Its IUPAC name is 3-[4-[4-(7-dibenzothiophen-2-yl-9,9-dimethylfluoren-2-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

• Compound Name: 3-[4-[4-(7-dibenzothiophen-2-yl-9,9-dimethylfluoren-2-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
• PubChem CID: 129063218
• Molecular Formula: C55H36N2S
• Molecular Weight: 756.97 g/mol
• Exact Mass: 756.26
• IUPAC Name: 3-[4-[4-(7-dibenzothiophen-2-yl-9,9-dimethylfluoren-2-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
• SMILES: CC1(C)c2cc(-c3ccc(-c4ccc(-c5cnc6c7ccccc7c7ccccc7c6n5)cc4)cc3)ccc2-c2ccc(-c3ccc4sc5ccccc5c4c3)cc21
• InChI: InChI=1S/C55H36N2S/c1-55(2)48-30-38(23-26-42(48)43-27-24-39(31-49(43)55)37-25-28-52-47(29-37)44-11-7-8-14-51(44)58-52)35-17-15-33(16-18-35)34-19-21-36(22-20-34)50-32-56-53-45-12-5-3-9-40(45)41-10-4-6-13-46(41)54(53)57-50/h3-32H,1-2H3
• InChIKey: BSSFIAIKMKUMGK-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 3-[4-[4-(7-dibenzothiophen-2-yl-9,9-dimethylfluoren-2-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine?

The IUPAC name of 3-[4-[4-(7-dibenzothiophen-2-yl-9,9-dimethylfluoren-2-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine (CID 129063218) is 3-[4-[4-(7-dibenzothiophen-2-yl-9,9-dimethylfluoren-2-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine.

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

The canonical SMILES for 3-[4-[4-(7-dibenzothiophen-2-yl-9,9-dimethylfluoren-2-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine is CC1(C)c2cc(-c3ccc(-c4ccc(-c5cnc6c7ccccc7c7ccccc7c6n5)cc4)cc3)ccc2-c2ccc(-c3ccc4sc5ccccc5c4c3)cc21.

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

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

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

3-[4-[4-(7-dibenzothiophen-2-yl-9,9-dimethylfluoren-2-yl)phenyl]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 3-[4-[4-(7-dibenzothiophen-2-yl-9,9-dimethylfluoren-2-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 129063218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).