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

C55H36N2S — CID 118476850

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

3-[4-[4-[6-(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 118476850) has the molecular formula C55H36N2S and a molecular weight of 756.97 g/mol. Its IUPAC name is 3-[4-[4-[6-(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

• Compound Name: 3-[4-[4-[6-(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
• PubChem CID: 118476850
• Molecular Formula: C55H36N2S
• Molecular Weight: 756.97 g/mol
• Exact Mass: 756.26
• IUPAC Name: 3-[4-[4-[6-(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3cccc4c3sc3c(-c5ccc(-c6ccc(-c7cnc8c9ccccc9c9ccccc9c8n7)cc6)cc5)cccc34)cc21
• InChI: InChI=1S/C55H36N2S/c1-55(2)48-20-8-7-13-42(48)43-30-29-37(31-49(43)55)39-17-10-19-47-46-18-9-16-38(53(46)58-54(39)47)35-25-21-33(22-26-35)34-23-27-36(28-24-34)50-32-56-51-44-14-5-3-11-40(44)41-12-4-6-15-45(41)52(51)57-50/h3-32H,1-2H3
• InChIKey: KKSWWXQQICEIFR-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-[6-(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine?

The IUPAC name of 3-[4-[4-[6-(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine (CID 118476850) is 3-[4-[4-[6-(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine.

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

The canonical SMILES for 3-[4-[4-[6-(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine is CC1(C)c2ccccc2-c2ccc(-c3cccc4c3sc3c(-c5ccc(-c6ccc(-c7cnc8c9ccccc9c9ccccc9c8n7)cc6)cc5)cccc34)cc21.

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

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

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

3-[4-[4-[6-(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-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-[6-(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 118476850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).