7-phenanthren-2-yl-9-(10-triphenylen-2-ylphenoxazin-3-yl)benzo[c]phenoxazine

C₆₀H₃₆N₂O₂ — CID 155791009

About 7-phenanthren-2-yl-9-(10-triphenylen-2-ylphenoxazin-3-yl)benzo[c]phenoxazine

7-phenanthren-2-yl-9-(10-triphenylen-2-ylphenoxazin-3-yl)benzo[c]phenoxazine (PubChem CID 155791009) has the molecular formula C₆₀H₃₆N₂O₂ and a molecular weight of 816.96 g/mol. Its IUPAC name is 7-phenanthren-2-yl-9-(10-triphenylen-2-ylphenoxazin-3-yl)benzo[c]phenoxazine.

Molecular Properties

• Compound Name: 7-phenanthren-2-yl-9-(10-triphenylen-2-ylphenoxazin-3-yl)benzo[c]phenoxazine
• PubChem CID: 155791009
• Molecular Formula: C₆₀H₃₆N₂O₂
• Molecular Weight: 816.96 g/mol
• Exact Mass: 816.28
• IUPAC Name: 7-phenanthren-2-yl-9-(10-triphenylen-2-ylphenoxazin-3-yl)benzo[c]phenoxazine
• SMILES: c1ccc2c(c1)Oc1cc(-c3ccc4c(c3)N(c3ccc5c(ccc6ccccc65)c3)c3ccc5ccccc5c3O4)ccc1N2c1ccc2c3ccccc3c3ccccc3c2c1
• InChI: InChI=1S/C60H36N2O2/c1-3-13-44-37(11-1)21-22-41-33-42(26-28-45(41)44)62-55-31-23-38-12-2-4-14-46(38)60(55)64-58-32-25-39(34-56(58)62)40-24-30-54-59(35-40)63-57-20-10-9-19-53(57)61(54)43-27-29-51-49-17-6-5-15-47(49)48-16-7-8-18-50(48)52(51)36-43/h1-36H
• InChIKey: NGDKOJLFBWUZRE-UHFFFAOYSA-N
• XLogP: 17.42
• TPSA: 24.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.96
LogP ≤ 5	17.42
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 7-phenanthren-2-yl-9-(10-triphenylen-2-ylphenoxazin-3-yl)benzo[c]phenoxazine?

The IUPAC name of 7-phenanthren-2-yl-9-(10-triphenylen-2-ylphenoxazin-3-yl)benzo[c]phenoxazine (CID 155791009) is 7-phenanthren-2-yl-9-(10-triphenylen-2-ylphenoxazin-3-yl)benzo[c]phenoxazine.

What is the SMILES notation for 7-phenanthren-2-yl-9-(10-triphenylen-2-ylphenoxazin-3-yl)benzo[c]phenoxazine?

The canonical SMILES for 7-phenanthren-2-yl-9-(10-triphenylen-2-ylphenoxazin-3-yl)benzo[c]phenoxazine is c1ccc2c(c1)Oc1cc(-c3ccc4c(c3)N(c3ccc5c(ccc6ccccc65)c3)c3ccc5ccccc5c3O4)ccc1N2c1ccc2c3ccccc3c3ccccc3c2c1.

What is the InChIKey of 7-phenanthren-2-yl-9-(10-triphenylen-2-ylphenoxazin-3-yl)benzo[c]phenoxazine?

The InChIKey is NGDKOJLFBWUZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H36N2O2/c1-3-13-44-37(11-1)21-22-41-33-42(26-28-45(41)44)62-55-31-23-38-12-2-4-14-46(38)60(55)64-58-32-25-39(34-56(58)62)40-24-30-54-59(35-40)63-57-20-10-9-19-53(57)61(54)43-27-29-51-49-17-6-5-15-47(49)48-16-7-8-18-50(48)52(51)36-43/h1-36H.

What are the key properties of 7-phenanthren-2-yl-9-(10-triphenylen-2-ylphenoxazin-3-yl)benzo[c]phenoxazine?

7-phenanthren-2-yl-9-(10-triphenylen-2-ylphenoxazin-3-yl)benzo[c]phenoxazine has a molecular weight of 816.96 g/mol, XLogP of 17.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-phenanthren-2-yl-9-(10-triphenylen-2-ylphenoxazin-3-yl)benzo[c]phenoxazine is sourced from PubChem (CID 155791009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155791009 — identifiers, structure, computed properties (public domain)

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