2-[4-[9-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]-1,3-benzoxazole

C55H33N3O — CID 122578278

About 2-[4-[9-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]-1,3-benzoxazole

2-[4-[9-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]-1,3-benzoxazole (PubChem CID 122578278) has the molecular formula C55H33N3O and a molecular weight of 751.89 g/mol. Its IUPAC name is 2-[4-[9-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[4-[9-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]-1,3-benzoxazole
• PubChem CID: 122578278
• Molecular Formula: C55H33N3O
• Molecular Weight: 751.89 g/mol
• Exact Mass: 751.26
• IUPAC Name: 2-[4-[9-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]-1,3-benzoxazole
• SMILES: c1ccc2c(-c3c4ccccc4c(-c4ccc(-c5ccc6ccc7ccc(-c8ccc(-c9nc%10ccccc%10o9)cc8)nc7c6n5)cc4)c4ccccc34)cccc2c1
• InChI: InChI=1S/C55H33N3O/c1-2-12-41-34(10-1)11-9-17-42(41)52-45-15-5-3-13-43(45)51(44-14-4-6-16-46(44)52)37-24-20-35(21-25-37)47-32-30-38-26-27-39-31-33-48(57-54(39)53(38)56-47)36-22-28-40(29-23-36)55-58-49-18-7-8-19-50(49)59-55/h1-33H
• InChIKey: MOPDOUIPNJNWQR-UHFFFAOYSA-N
• XLogP: 14.72
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.89
LogP ≤ 5	14.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 2-[4-[9-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]-1,3-benzoxazole?

The IUPAC name of 2-[4-[9-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]-1,3-benzoxazole (CID 122578278) is 2-[4-[9-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]-1,3-benzoxazole.

What is the SMILES notation for 2-[4-[9-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]-1,3-benzoxazole?

The canonical SMILES for 2-[4-[9-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]-1,3-benzoxazole is c1ccc2c(-c3c4ccccc4c(-c4ccc(-c5ccc6ccc7ccc(-c8ccc(-c9nc%10ccccc%10o9)cc8)nc7c6n5)cc4)c4ccccc34)cccc2c1.

What is the InChIKey of 2-[4-[9-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]-1,3-benzoxazole?

The InChIKey is MOPDOUIPNJNWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H33N3O/c1-2-12-41-34(10-1)11-9-17-42(41)52-45-15-5-3-13-43(45)51(44-14-4-6-16-46(44)52)37-24-20-35(21-25-37)47-32-30-38-26-27-39-31-33-48(57-54(39)53(38)56-47)36-22-28-40(29-23-36)55-58-49-18-7-8-19-50(49)59-55/h1-33H.

What are the key properties of 2-[4-[9-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]-1,3-benzoxazole?

2-[4-[9-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]-1,3-benzoxazole has a molecular weight of 751.89 g/mol, XLogP of 14.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[9-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 122578278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).