6-[5-[3-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-2-pyridinyl]phenanthridine

C58H36N2 — CID 176819007

About 6-[5-[3-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-2-pyridinyl]phenanthridine

6-[5-[3-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-2-pyridinyl]phenanthridine (PubChem CID 176819007) has the molecular formula C58H36N2 and a molecular weight of 760.94 g/mol. Its IUPAC name is 6-[5-[3-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-2-pyridinyl]phenanthridine.

Molecular Properties

• Compound Name: 6-[5-[3-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-2-pyridinyl]phenanthridine
• PubChem CID: 176819007
• Molecular Formula: C58H36N2
• Molecular Weight: 760.94 g/mol
• Exact Mass: 760.29
• IUPAC Name: 6-[5-[3-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-2-pyridinyl]phenanthridine
• SMILES: c1cc(-c2ccc(-c3nc4ccccc4c4ccccc34)nc2)cc(-c2ccc3c(-c4ccc5ccccc5c4)c4ccccc4c(-c4ccc5ccccc5c4)c3c2)c1
• InChI: InChI=1S/C58H36N2/c1-3-14-39-33-44(26-24-37(39)12-1)56-49-20-6-7-21-50(49)57(45-27-25-38-13-2-4-15-40(38)34-45)53-35-43(28-30-51(53)56)41-16-11-17-42(32-41)46-29-31-55(59-36-46)58-52-22-8-5-18-47(52)48-19-9-10-23-54(48)60-58/h1-36H
• InChIKey: JPYOLARPVMYISO-UHFFFAOYSA-N
• XLogP: 15.73
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.94
LogP ≤ 5	15.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 6-[5-[3-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-2-pyridinyl]phenanthridine?

The IUPAC name of 6-[5-[3-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-2-pyridinyl]phenanthridine (CID 176819007) is 6-[5-[3-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-2-pyridinyl]phenanthridine.

What is the SMILES notation for 6-[5-[3-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-2-pyridinyl]phenanthridine?

The canonical SMILES for 6-[5-[3-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-2-pyridinyl]phenanthridine is c1cc(-c2ccc(-c3nc4ccccc4c4ccccc34)nc2)cc(-c2ccc3c(-c4ccc5ccccc5c4)c4ccccc4c(-c4ccc5ccccc5c4)c3c2)c1.

What is the InChIKey of 6-[5-[3-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-2-pyridinyl]phenanthridine?

The InChIKey is JPYOLARPVMYISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H36N2/c1-3-14-39-33-44(26-24-37(39)12-1)56-49-20-6-7-21-50(49)57(45-27-25-38-13-2-4-15-40(38)34-45)53-35-43(28-30-51(53)56)41-16-11-17-42(32-41)46-29-31-55(59-36-46)58-52-22-8-5-18-47(52)48-19-9-10-23-54(48)60-58/h1-36H.

What are the key properties of 6-[5-[3-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-2-pyridinyl]phenanthridine?

6-[5-[3-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-2-pyridinyl]phenanthridine has a molecular weight of 760.94 g/mol, XLogP of 15.73, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[3-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-2-pyridinyl]phenanthridine is sourced from PubChem (CID 176819007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).