2-(9b-methyl-4aH-dibenzofuran-4-yl)-9-[3-[3-[3-(1,10-phenanthrolin-2-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline

C55H36N4O — CID 134446086

About 2-(9b-methyl-4aH-dibenzofuran-4-yl)-9-[3-[3-[3-(1,10-phenanthrolin-2-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline

2-(9b-methyl-4aH-dibenzofuran-4-yl)-9-[3-[3-[3-(1,10-phenanthrolin-2-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline (PubChem CID 134446086) has the molecular formula C55H36N4O and a molecular weight of 768.92 g/mol. Its IUPAC name is 2-(9b-methyl-4aH-dibenzofuran-4-yl)-9-[3-[3-[3-(1,10-phenanthrolin-2-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-(9b-methyl-4aH-dibenzofuran-4-yl)-9-[3-[3-[3-(1,10-phenanthrolin-2-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline
• PubChem CID: 134446086
• Molecular Formula: C55H36N4O
• Molecular Weight: 768.92 g/mol
• Exact Mass: 768.29
• IUPAC Name: 2-(9b-methyl-4aH-dibenzofuran-4-yl)-9-[3-[3-[3-(1,10-phenanthrolin-2-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline
• SMILES: CC12C=CC=C(c3ccc4ccc5ccc(-c6cccc(-c7cccc(-c8cccc(-c9ccc%10ccc%11cccnc%11c%10n9)c8)c7)c6)nc5c4n3)C1Oc1ccccc12
• InChI: InChI=1S/C55H36N4O/c1-55-29-7-16-44(54(55)60-49-18-3-2-17-45(49)55)48-28-25-37-22-21-36-24-27-47(58-52(36)53(37)59-48)43-14-6-12-41(33-43)39-10-4-9-38(31-39)40-11-5-13-42(32-40)46-26-23-35-20-19-34-15-8-30-56-50(34)51(35)57-46/h2-33,54H,1H3
• InChIKey: MUDALJITFYKLLR-UHFFFAOYSA-N
• XLogP: 13.22
• TPSA: 60.79 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.92
LogP ≤ 5	13.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(9b-methyl-4aH-dibenzofuran-4-yl)-9-[3-[3-[3-(1,10-phenanthrolin-2-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline?

The IUPAC name of 2-(9b-methyl-4aH-dibenzofuran-4-yl)-9-[3-[3-[3-(1,10-phenanthrolin-2-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline (CID 134446086) is 2-(9b-methyl-4aH-dibenzofuran-4-yl)-9-[3-[3-[3-(1,10-phenanthrolin-2-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline.

What is the SMILES notation for 2-(9b-methyl-4aH-dibenzofuran-4-yl)-9-[3-[3-[3-(1,10-phenanthrolin-2-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline?

The canonical SMILES for 2-(9b-methyl-4aH-dibenzofuran-4-yl)-9-[3-[3-[3-(1,10-phenanthrolin-2-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline is CC12C=CC=C(c3ccc4ccc5ccc(-c6cccc(-c7cccc(-c8cccc(-c9ccc%10ccc%11cccnc%11c%10n9)c8)c7)c6)nc5c4n3)C1Oc1ccccc12.

What is the InChIKey of 2-(9b-methyl-4aH-dibenzofuran-4-yl)-9-[3-[3-[3-(1,10-phenanthrolin-2-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline?

The InChIKey is MUDALJITFYKLLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H36N4O/c1-55-29-7-16-44(54(55)60-49-18-3-2-17-45(49)55)48-28-25-37-22-21-36-24-27-47(58-52(36)53(37)59-48)43-14-6-12-41(33-43)39-10-4-9-38(31-39)40-11-5-13-42(32-40)46-26-23-35-20-19-34-15-8-30-56-50(34)51(35)57-46/h2-33,54H,1H3.

What are the key properties of 2-(9b-methyl-4aH-dibenzofuran-4-yl)-9-[3-[3-[3-(1,10-phenanthrolin-2-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline?

2-(9b-methyl-4aH-dibenzofuran-4-yl)-9-[3-[3-[3-(1,10-phenanthrolin-2-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline has a molecular weight of 768.92 g/mol, XLogP of 13.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(9b-methyl-4aH-dibenzofuran-4-yl)-9-[3-[3-[3-(1,10-phenanthrolin-2-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline is sourced from PubChem (CID 134446086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).