6,11-ditert-butyl-3-[3,5-di(dibenzofuran-4-yl)phenyl]phenanthro[9,10-b]pyrazine

C54H42N2O2 — CID 89475703

About 6,11-ditert-butyl-3-[3,5-di(dibenzofuran-4-yl)phenyl]phenanthro[9,10-b]pyrazine

6,11-ditert-butyl-3-[3,5-di(dibenzofuran-4-yl)phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 89475703) has the molecular formula C54H42N2O2 and a molecular weight of 750.94 g/mol. Its IUPAC name is 6,11-ditert-butyl-3-[3,5-di(dibenzofuran-4-yl)phenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

• Compound Name: 6,11-ditert-butyl-3-[3,5-di(dibenzofuran-4-yl)phenyl]phenanthro[9,10-b]pyrazine
• PubChem CID: 89475703
• Molecular Formula: C54H42N2O2
• Molecular Weight: 750.94 g/mol
• Exact Mass: 750.32
• IUPAC Name: 6,11-ditert-butyl-3-[3,5-di(dibenzofuran-4-yl)phenyl]phenanthro[9,10-b]pyrazine
• SMILES: CC(C)(C)c1ccc2c3ccc(C(C)(C)C)cc3c3nc(-c4cc(-c5cccc6c5oc5ccccc56)cc(-c5cccc6c5oc5ccccc56)c4)cnc3c2c1
• InChI: InChI=1S/C54H42N2O2/c1-53(2,3)34-21-23-38-39-24-22-35(54(4,5)6)29-45(39)50-49(44(38)28-34)55-30-46(56-50)33-26-31(36-15-11-17-42-40-13-7-9-19-47(40)57-51(36)42)25-32(27-33)37-16-12-18-43-41-14-8-10-20-48(41)58-52(37)43/h7-30H,1-6H3
• InChIKey: RUUYGEKWFWKWGL-UHFFFAOYSA-N
• XLogP: 15.33
• TPSA: 52.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.94
LogP ≤ 5	15.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6,11-ditert-butyl-3-[3,5-di(dibenzofuran-4-yl)phenyl]phenanthro[9,10-b]pyrazine?

The IUPAC name of 6,11-ditert-butyl-3-[3,5-di(dibenzofuran-4-yl)phenyl]phenanthro[9,10-b]pyrazine (CID 89475703) is 6,11-ditert-butyl-3-[3,5-di(dibenzofuran-4-yl)phenyl]phenanthro[9,10-b]pyrazine.

What is the SMILES notation for 6,11-ditert-butyl-3-[3,5-di(dibenzofuran-4-yl)phenyl]phenanthro[9,10-b]pyrazine?

The canonical SMILES for 6,11-ditert-butyl-3-[3,5-di(dibenzofuran-4-yl)phenyl]phenanthro[9,10-b]pyrazine is CC(C)(C)c1ccc2c3ccc(C(C)(C)C)cc3c3nc(-c4cc(-c5cccc6c5oc5ccccc56)cc(-c5cccc6c5oc5ccccc56)c4)cnc3c2c1.

What is the InChIKey of 6,11-ditert-butyl-3-[3,5-di(dibenzofuran-4-yl)phenyl]phenanthro[9,10-b]pyrazine?

The InChIKey is RUUYGEKWFWKWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H42N2O2/c1-53(2,3)34-21-23-38-39-24-22-35(54(4,5)6)29-45(39)50-49(44(38)28-34)55-30-46(56-50)33-26-31(36-15-11-17-42-40-13-7-9-19-47(40)57-51(36)42)25-32(27-33)37-16-12-18-43-41-14-8-10-20-48(41)58-52(37)43/h7-30H,1-6H3.

What are the key properties of 6,11-ditert-butyl-3-[3,5-di(dibenzofuran-4-yl)phenyl]phenanthro[9,10-b]pyrazine?

6,11-ditert-butyl-3-[3,5-di(dibenzofuran-4-yl)phenyl]phenanthro[9,10-b]pyrazine has a molecular weight of 750.94 g/mol, XLogP of 15.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6,11-ditert-butyl-3-[3,5-di(dibenzofuran-4-yl)phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 89475703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).