4-[7-(3-dibenzofuran-2-ylphenyl)benzo[b][1,10]phenanthrolin-10-yl]-7-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]benzo[b][1,10]phenanthroline

C76H44N4O — CID 165067855

About 4-[7-(3-dibenzofuran-2-ylphenyl)benzo[b][1,10]phenanthrolin-10-yl]-7-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]benzo[b][1,10]phenanthroline

4-[7-(3-dibenzofuran-2-ylphenyl)benzo[b][1,10]phenanthrolin-10-yl]-7-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]benzo[b][1,10]phenanthroline (PubChem CID 165067855) has the molecular formula C76H44N4O and a molecular weight of 1029.22 g/mol. Its IUPAC name is 4-[7-(3-dibenzofuran-2-ylphenyl)benzo[b][1,10]phenanthrolin-10-yl]-7-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]benzo[b][1,10]phenanthroline.

Molecular Properties

• Compound Name: 4-[7-(3-dibenzofuran-2-ylphenyl)benzo[b][1,10]phenanthrolin-10-yl]-7-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]benzo[b][1,10]phenanthroline
• PubChem CID: 165067855
• Molecular Formula: C76H44N4O
• Molecular Weight: 1029.22 g/mol
• Exact Mass: 1028.35
• IUPAC Name: 4-[7-(3-dibenzofuran-2-ylphenyl)benzo[b][1,10]phenanthrolin-10-yl]-7-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]benzo[b][1,10]phenanthroline
• SMILES: c1cc(-c2ccc3oc4ccccc4c3c2)cc(-c2c3ccc(-c4ccnc5c4ccc4c(-c6cccc(-c7ccc8cc(-c9ccc%10ccccc%10c9)ccc8c7)c6)c6ccccc6nc45)cc3nc3c2ccc2cccnc23)c1
• InChI: InChI=1S/C76H44N4O/c1-2-11-47-38-51(22-21-45(47)10-1)53-26-25-52-39-50(23-24-54(52)40-53)48-12-7-14-57(41-48)71-62-18-3-5-19-67(62)79-76-65(71)33-32-61-59(35-37-78-74(61)76)56-28-30-63-68(44-56)80-75-64(31-27-46-16-9-36-77-73(46)75)72(63)58-15-8-13-49(42-58)55-29-34-70-66(43-55)60-17-4-6-20-69(60)81-70/h1-44H
• InChIKey: SGLROUJDBLADNB-UHFFFAOYSA-N
• XLogP: 20.39
• TPSA: 64.70 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1029.22
LogP ≤ 5	20.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[7-(3-dibenzofuran-2-ylphenyl)benzo[b][1,10]phenanthrolin-10-yl]-7-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]benzo[b][1,10]phenanthroline?

The IUPAC name of 4-[7-(3-dibenzofuran-2-ylphenyl)benzo[b][1,10]phenanthrolin-10-yl]-7-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]benzo[b][1,10]phenanthroline (CID 165067855) is 4-[7-(3-dibenzofuran-2-ylphenyl)benzo[b][1,10]phenanthrolin-10-yl]-7-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]benzo[b][1,10]phenanthroline.

What is the SMILES notation for 4-[7-(3-dibenzofuran-2-ylphenyl)benzo[b][1,10]phenanthrolin-10-yl]-7-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]benzo[b][1,10]phenanthroline?

The canonical SMILES for 4-[7-(3-dibenzofuran-2-ylphenyl)benzo[b][1,10]phenanthrolin-10-yl]-7-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]benzo[b][1,10]phenanthroline is c1cc(-c2ccc3oc4ccccc4c3c2)cc(-c2c3ccc(-c4ccnc5c4ccc4c(-c6cccc(-c7ccc8cc(-c9ccc%10ccccc%10c9)ccc8c7)c6)c6ccccc6nc45)cc3nc3c2ccc2cccnc23)c1.

What is the InChIKey of 4-[7-(3-dibenzofuran-2-ylphenyl)benzo[b][1,10]phenanthrolin-10-yl]-7-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]benzo[b][1,10]phenanthroline?

The InChIKey is SGLROUJDBLADNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H44N4O/c1-2-11-47-38-51(22-21-45(47)10-1)53-26-25-52-39-50(23-24-54(52)40-53)48-12-7-14-57(41-48)71-62-18-3-5-19-67(62)79-76-65(71)33-32-61-59(35-37-78-74(61)76)56-28-30-63-68(44-56)80-75-64(31-27-46-16-9-36-77-73(46)75)72(63)58-15-8-13-49(42-58)55-29-34-70-66(43-55)60-17-4-6-20-69(60)81-70/h1-44H.

What are the key properties of 4-[7-(3-dibenzofuran-2-ylphenyl)benzo[b][1,10]phenanthrolin-10-yl]-7-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]benzo[b][1,10]phenanthroline?

4-[7-(3-dibenzofuran-2-ylphenyl)benzo[b][1,10]phenanthrolin-10-yl]-7-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]benzo[b][1,10]phenanthroline has a molecular weight of 1029.22 g/mol, XLogP of 20.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-(3-dibenzofuran-2-ylphenyl)benzo[b][1,10]phenanthrolin-10-yl]-7-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]benzo[b][1,10]phenanthroline is sourced from PubChem (CID 165067855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).