2-(10-dibenzofuran-1-ylnaphtho[1,2-b][1]benzofuran-2-yl)-4-phenanthren-9-yl-6-phenylpyrimidine

C52H30N2O2 — CID 171052160

About 2-(10-dibenzofuran-1-ylnaphtho[1,2-b][1]benzofuran-2-yl)-4-phenanthren-9-yl-6-phenylpyrimidine

2-(10-dibenzofuran-1-ylnaphtho[1,2-b][1]benzofuran-2-yl)-4-phenanthren-9-yl-6-phenylpyrimidine (PubChem CID 171052160) has the molecular formula C52H30N2O2 and a molecular weight of 714.82 g/mol. Its IUPAC name is 2-(10-dibenzofuran-1-ylnaphtho[1,2-b][1]benzofuran-2-yl)-4-phenanthren-9-yl-6-phenylpyrimidine.

Molecular Properties

• Compound Name: 2-(10-dibenzofuran-1-ylnaphtho[1,2-b][1]benzofuran-2-yl)-4-phenanthren-9-yl-6-phenylpyrimidine
• PubChem CID: 171052160
• Molecular Formula: C52H30N2O2
• Molecular Weight: 714.82 g/mol
• Exact Mass: 714.23
• IUPAC Name: 2-(10-dibenzofuran-1-ylnaphtho[1,2-b][1]benzofuran-2-yl)-4-phenanthren-9-yl-6-phenylpyrimidine
• SMILES: c1ccc(-c2cc(-c3cc4ccccc4c4ccccc34)nc(-c3ccc4ccc5c6cccc(-c7cccc8oc9ccccc9c78)c6oc5c4c3)n2)cc1
• InChI: InChI=1S/C52H30N2O2/c1-2-12-32(13-3-1)45-30-46(44-28-33-14-4-5-15-35(33)36-16-6-7-17-37(36)44)54-52(53-45)34-25-24-31-26-27-41-40-21-10-20-39(50(40)56-51(41)43(31)29-34)38-19-11-23-48-49(38)42-18-8-9-22-47(42)55-48/h1-30H
• InChIKey: SWJNYMWXYSPKDM-UHFFFAOYSA-N
• XLogP: 14.40
• TPSA: 52.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.82
LogP ≤ 5	14.40
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 2-(10-dibenzofuran-1-ylnaphtho[1,2-b][1]benzofuran-2-yl)-4-phenanthren-9-yl-6-phenylpyrimidine?

The IUPAC name of 2-(10-dibenzofuran-1-ylnaphtho[1,2-b][1]benzofuran-2-yl)-4-phenanthren-9-yl-6-phenylpyrimidine (CID 171052160) is 2-(10-dibenzofuran-1-ylnaphtho[1,2-b][1]benzofuran-2-yl)-4-phenanthren-9-yl-6-phenylpyrimidine.

What is the SMILES notation for 2-(10-dibenzofuran-1-ylnaphtho[1,2-b][1]benzofuran-2-yl)-4-phenanthren-9-yl-6-phenylpyrimidine?

The canonical SMILES for 2-(10-dibenzofuran-1-ylnaphtho[1,2-b][1]benzofuran-2-yl)-4-phenanthren-9-yl-6-phenylpyrimidine is c1ccc(-c2cc(-c3cc4ccccc4c4ccccc34)nc(-c3ccc4ccc5c6cccc(-c7cccc8oc9ccccc9c78)c6oc5c4c3)n2)cc1.

What is the InChIKey of 2-(10-dibenzofuran-1-ylnaphtho[1,2-b][1]benzofuran-2-yl)-4-phenanthren-9-yl-6-phenylpyrimidine?

The InChIKey is SWJNYMWXYSPKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30N2O2/c1-2-12-32(13-3-1)45-30-46(44-28-33-14-4-5-15-35(33)36-16-6-7-17-37(36)44)54-52(53-45)34-25-24-31-26-27-41-40-21-10-20-39(50(40)56-51(41)43(31)29-34)38-19-11-23-48-49(38)42-18-8-9-22-47(42)55-48/h1-30H.

What are the key properties of 2-(10-dibenzofuran-1-ylnaphtho[1,2-b][1]benzofuran-2-yl)-4-phenanthren-9-yl-6-phenylpyrimidine?

2-(10-dibenzofuran-1-ylnaphtho[1,2-b][1]benzofuran-2-yl)-4-phenanthren-9-yl-6-phenylpyrimidine has a molecular weight of 714.82 g/mol, XLogP of 14.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(10-dibenzofuran-1-ylnaphtho[1,2-b][1]benzofuran-2-yl)-4-phenanthren-9-yl-6-phenylpyrimidine is sourced from PubChem (CID 171052160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).