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

C49H32N2O — CID 129063368

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

3-[3-(7-dibenzofuran-4-yl-9,9-dimethylfluoren-2-yl)phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 129063368) has the molecular formula C49H32N2O and a molecular weight of 664.81 g/mol. Its IUPAC name is 3-[3-(7-dibenzofuran-4-yl-9,9-dimethylfluoren-2-yl)phenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

• Compound Name: 3-[3-(7-dibenzofuran-4-yl-9,9-dimethylfluoren-2-yl)phenyl]phenanthro[9,10-b]pyrazine
• PubChem CID: 129063368
• Molecular Formula: C49H32N2O
• Molecular Weight: 664.81 g/mol
• Exact Mass: 664.25
• IUPAC Name: 3-[3-(7-dibenzofuran-4-yl-9,9-dimethylfluoren-2-yl)phenyl]phenanthro[9,10-b]pyrazine
• SMILES: CC1(C)c2cc(-c3cccc(-c4cnc5c6ccccc6c6ccccc6c5n4)c3)ccc2-c2ccc(-c3cccc4c3oc3ccccc34)cc21
• InChI: InChI=1S/C49H32N2O/c1-49(2)42-26-30(21-23-36(42)37-24-22-31(27-43(37)49)33-18-10-19-41-38-15-7-8-20-45(38)52-48(33)41)29-11-9-12-32(25-29)44-28-50-46-39-16-5-3-13-34(39)35-14-4-6-17-40(35)47(46)51-44/h3-28H,1-2H3
• InChIKey: CUNZJZVSUAKBDA-UHFFFAOYSA-N
• XLogP: 13.14
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.81
LogP ≤ 5	13.14
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-[3-(7-dibenzofuran-4-yl-9,9-dimethylfluoren-2-yl)phenyl]phenanthro[9,10-b]pyrazine?

The IUPAC name of 3-[3-(7-dibenzofuran-4-yl-9,9-dimethylfluoren-2-yl)phenyl]phenanthro[9,10-b]pyrazine (CID 129063368) is 3-[3-(7-dibenzofuran-4-yl-9,9-dimethylfluoren-2-yl)phenyl]phenanthro[9,10-b]pyrazine.

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

The canonical SMILES for 3-[3-(7-dibenzofuran-4-yl-9,9-dimethylfluoren-2-yl)phenyl]phenanthro[9,10-b]pyrazine is CC1(C)c2cc(-c3cccc(-c4cnc5c6ccccc6c6ccccc6c5n4)c3)ccc2-c2ccc(-c3cccc4c3oc3ccccc34)cc21.

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

The InChIKey is CUNZJZVSUAKBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H32N2O/c1-49(2)42-26-30(21-23-36(42)37-24-22-31(27-43(37)49)33-18-10-19-41-38-15-7-8-20-45(38)52-48(33)41)29-11-9-12-32(25-29)44-28-50-46-39-16-5-3-13-34(39)35-14-4-6-17-40(35)47(46)51-44/h3-28H,1-2H3.

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

3-[3-(7-dibenzofuran-4-yl-9,9-dimethylfluoren-2-yl)phenyl]phenanthro[9,10-b]pyrazine has a molecular weight of 664.81 g/mol, XLogP of 13.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(7-dibenzofuran-4-yl-9,9-dimethylfluoren-2-yl)phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 129063368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).