2-[4-[4-phenanthren-9-yl-6-(3-phenylquinoxalin-2-yl)-2-pyridinyl]naphthalen-1-yl]-[1,3]oxazolo[4,5-b]pyridine

C49H29N5O — CID 58480115

About 2-[4-[4-phenanthren-9-yl-6-(3-phenylquinoxalin-2-yl)-2-pyridinyl]naphthalen-1-yl]-[1,3]oxazolo[4,5-b]pyridine

2-[4-[4-phenanthren-9-yl-6-(3-phenylquinoxalin-2-yl)-2-pyridinyl]naphthalen-1-yl]-[1,3]oxazolo[4,5-b]pyridine (PubChem CID 58480115) has the molecular formula C49H29N5O and a molecular weight of 703.81 g/mol. Its IUPAC name is 2-[4-[4-phenanthren-9-yl-6-(3-phenylquinoxalin-2-yl)-2-pyridinyl]naphthalen-1-yl]-[1,3]oxazolo[4,5-b]pyridine.

Molecular Properties

• Compound Name: 2-[4-[4-phenanthren-9-yl-6-(3-phenylquinoxalin-2-yl)-2-pyridinyl]naphthalen-1-yl]-[1,3]oxazolo[4,5-b]pyridine
• PubChem CID: 58480115
• Molecular Formula: C49H29N5O
• Molecular Weight: 703.81 g/mol
• Exact Mass: 703.24
• IUPAC Name: 2-[4-[4-phenanthren-9-yl-6-(3-phenylquinoxalin-2-yl)-2-pyridinyl]naphthalen-1-yl]-[1,3]oxazolo[4,5-b]pyridine
• SMILES: c1ccc(-c2nc3ccccc3nc2-c2cc(-c3cc4ccccc4c4ccccc34)cc(-c3ccc(-c4nc5ncccc5o4)c4ccccc34)n2)cc1
• InChI: InChI=1S/C49H29N5O/c1-2-13-30(14-3-1)46-47(53-42-22-11-10-21-41(42)52-46)44-29-32(40-27-31-15-4-5-16-33(31)34-17-6-9-20-37(34)40)28-43(51-44)38-24-25-39(36-19-8-7-18-35(36)38)49-54-48-45(55-49)23-12-26-50-48/h1-29H
• InChIKey: WFBBUPGODULDSD-UHFFFAOYSA-N
• XLogP: 12.36
• TPSA: 77.59 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.81
LogP ≤ 5	12.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-phenanthren-9-yl-6-(3-phenylquinoxalin-2-yl)-2-pyridinyl]naphthalen-1-yl]-[1,3]oxazolo[4,5-b]pyridine?

The IUPAC name of 2-[4-[4-phenanthren-9-yl-6-(3-phenylquinoxalin-2-yl)-2-pyridinyl]naphthalen-1-yl]-[1,3]oxazolo[4,5-b]pyridine (CID 58480115) is 2-[4-[4-phenanthren-9-yl-6-(3-phenylquinoxalin-2-yl)-2-pyridinyl]naphthalen-1-yl]-[1,3]oxazolo[4,5-b]pyridine.

What is the SMILES notation for 2-[4-[4-phenanthren-9-yl-6-(3-phenylquinoxalin-2-yl)-2-pyridinyl]naphthalen-1-yl]-[1,3]oxazolo[4,5-b]pyridine?

The canonical SMILES for 2-[4-[4-phenanthren-9-yl-6-(3-phenylquinoxalin-2-yl)-2-pyridinyl]naphthalen-1-yl]-[1,3]oxazolo[4,5-b]pyridine is c1ccc(-c2nc3ccccc3nc2-c2cc(-c3cc4ccccc4c4ccccc34)cc(-c3ccc(-c4nc5ncccc5o4)c4ccccc34)n2)cc1.

What is the InChIKey of 2-[4-[4-phenanthren-9-yl-6-(3-phenylquinoxalin-2-yl)-2-pyridinyl]naphthalen-1-yl]-[1,3]oxazolo[4,5-b]pyridine?

The InChIKey is WFBBUPGODULDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N5O/c1-2-13-30(14-3-1)46-47(53-42-22-11-10-21-41(42)52-46)44-29-32(40-27-31-15-4-5-16-33(31)34-17-6-9-20-37(34)40)28-43(51-44)38-24-25-39(36-19-8-7-18-35(36)38)49-54-48-45(55-49)23-12-26-50-48/h1-29H.

What are the key properties of 2-[4-[4-phenanthren-9-yl-6-(3-phenylquinoxalin-2-yl)-2-pyridinyl]naphthalen-1-yl]-[1,3]oxazolo[4,5-b]pyridine?

2-[4-[4-phenanthren-9-yl-6-(3-phenylquinoxalin-2-yl)-2-pyridinyl]naphthalen-1-yl]-[1,3]oxazolo[4,5-b]pyridine has a molecular weight of 703.81 g/mol, XLogP of 12.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-phenanthren-9-yl-6-(3-phenylquinoxalin-2-yl)-2-pyridinyl]naphthalen-1-yl]-[1,3]oxazolo[4,5-b]pyridine is sourced from PubChem (CID 58480115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).