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

C59H36N2O — CID 129063365

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

3-[7-(3-dibenzofuran-4-ylphenyl)-9,9-diphenylfluoren-2-yl]phenanthro[9,10-b]pyrazine (PubChem CID 129063365) has the molecular formula C59H36N2O and a molecular weight of 788.95 g/mol. Its IUPAC name is 3-[7-(3-dibenzofuran-4-ylphenyl)-9,9-diphenylfluoren-2-yl]phenanthro[9,10-b]pyrazine.

Molecular Properties

• Compound Name: 3-[7-(3-dibenzofuran-4-ylphenyl)-9,9-diphenylfluoren-2-yl]phenanthro[9,10-b]pyrazine
• PubChem CID: 129063365
• Molecular Formula: C59H36N2O
• Molecular Weight: 788.95 g/mol
• Exact Mass: 788.28
• IUPAC Name: 3-[7-(3-dibenzofuran-4-ylphenyl)-9,9-diphenylfluoren-2-yl]phenanthro[9,10-b]pyrazine
• SMILES: c1ccc(C2(c3ccccc3)c3cc(-c4cccc(-c5cccc6c5oc5ccccc56)c4)ccc3-c3ccc(-c4cnc5c6ccccc6c6ccccc6c5n4)cc32)cc1
• InChI: InChI=1S/C59H36N2O/c1-3-17-41(18-4-1)59(42-19-5-2-6-20-42)52-34-38(37-15-13-16-39(33-37)43-26-14-27-51-48-23-11-12-28-55(48)62-58(43)51)29-31-46(52)47-32-30-40(35-53(47)59)54-36-60-56-49-24-9-7-21-44(49)45-22-8-10-25-50(45)57(56)61-54/h1-36H
• InChIKey: KFBZWXMIDDLTKR-UHFFFAOYSA-N
• XLogP: 15.20
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.95
LogP ≤ 5	15.20
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-dibenzofuran-4-ylphenyl)-9,9-diphenylfluoren-2-yl]phenanthro[9,10-b]pyrazine?

The IUPAC name of 3-[7-(3-dibenzofuran-4-ylphenyl)-9,9-diphenylfluoren-2-yl]phenanthro[9,10-b]pyrazine (CID 129063365) is 3-[7-(3-dibenzofuran-4-ylphenyl)-9,9-diphenylfluoren-2-yl]phenanthro[9,10-b]pyrazine.

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

The canonical SMILES for 3-[7-(3-dibenzofuran-4-ylphenyl)-9,9-diphenylfluoren-2-yl]phenanthro[9,10-b]pyrazine is c1ccc(C2(c3ccccc3)c3cc(-c4cccc(-c5cccc6c5oc5ccccc56)c4)ccc3-c3ccc(-c4cnc5c6ccccc6c6ccccc6c5n4)cc32)cc1.

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

The InChIKey is KFBZWXMIDDLTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H36N2O/c1-3-17-41(18-4-1)59(42-19-5-2-6-20-42)52-34-38(37-15-13-16-39(33-37)43-26-14-27-51-48-23-11-12-28-55(48)62-58(43)51)29-31-46(52)47-32-30-40(35-53(47)59)54-36-60-56-49-24-9-7-21-44(49)45-22-8-10-25-50(45)57(56)61-54/h1-36H.

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

3-[7-(3-dibenzofuran-4-ylphenyl)-9,9-diphenylfluoren-2-yl]phenanthro[9,10-b]pyrazine has a molecular weight of 788.95 g/mol, XLogP of 15.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-(3-dibenzofuran-4-ylphenyl)-9,9-diphenylfluoren-2-yl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 129063365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).