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

C55H36N2O — CID 129063517

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

3-[7-[3-(4-dibenzofuran-2-ylphenyl)phenyl]-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine (PubChem CID 129063517) has the molecular formula C55H36N2O and a molecular weight of 740.91 g/mol. Its IUPAC name is 3-[7-[3-(4-dibenzofuran-2-ylphenyl)phenyl]-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine.

Molecular Properties

• Compound Name: 3-[7-[3-(4-dibenzofuran-2-ylphenyl)phenyl]-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine
• PubChem CID: 129063517
• Molecular Formula: C55H36N2O
• Molecular Weight: 740.91 g/mol
• Exact Mass: 740.28
• IUPAC Name: 3-[7-[3-(4-dibenzofuran-2-ylphenyl)phenyl]-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine
• SMILES: CC1(C)c2cc(-c3cccc(-c4ccc(-c5ccc6oc7ccccc7c6c5)cc4)c3)ccc2-c2ccc(-c3cnc4c5ccccc5c5ccccc5c4n3)cc21
• InChI: InChI=1S/C55H36N2O/c1-55(2)48-30-38(36-11-9-10-35(28-36)33-18-20-34(21-19-33)37-24-27-52-47(29-37)44-14-7-8-17-51(44)58-52)22-25-42(48)43-26-23-39(31-49(43)55)50-32-56-53-45-15-5-3-12-40(45)41-13-4-6-16-46(41)54(53)57-50/h3-32H,1-2H3
• InChIKey: YEKDANAXAZHYKY-UHFFFAOYSA-N
• XLogP: 14.81
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.91
LogP ≤ 5	14.81
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-(4-dibenzofuran-2-ylphenyl)phenyl]-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine?

The IUPAC name of 3-[7-[3-(4-dibenzofuran-2-ylphenyl)phenyl]-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine (CID 129063517) is 3-[7-[3-(4-dibenzofuran-2-ylphenyl)phenyl]-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine.

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

The canonical SMILES for 3-[7-[3-(4-dibenzofuran-2-ylphenyl)phenyl]-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine is CC1(C)c2cc(-c3cccc(-c4ccc(-c5ccc6oc7ccccc7c6c5)cc4)c3)ccc2-c2ccc(-c3cnc4c5ccccc5c5ccccc5c4n3)cc21.

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

The InChIKey is YEKDANAXAZHYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H36N2O/c1-55(2)48-30-38(36-11-9-10-35(28-36)33-18-20-34(21-19-33)37-24-27-52-47(29-37)44-14-7-8-17-51(44)58-52)22-25-42(48)43-26-23-39(31-49(43)55)50-32-56-53-45-15-5-3-12-40(45)41-13-4-6-16-46(41)54(53)57-50/h3-32H,1-2H3.

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

3-[7-[3-(4-dibenzofuran-2-ylphenyl)phenyl]-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine has a molecular weight of 740.91 g/mol, XLogP of 14.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[3-(4-dibenzofuran-2-ylphenyl)phenyl]-9,9-dimethylfluoren-2-yl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 129063517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).