2-(6,8-dinaphthalen-1-yldibenzofuran-1-yl)-4,6-diphenylpyrimidine;2-(6,8-dinaphthalen-2-yldibenzofuran-1-yl)-4,6-diphenylpyrimidine;2-[6,8-di(phenanthren-9-yl)dibenzofuran-1-yl]-4,6-diphenylpyrimidine

C152H94N6O3 — CID 158678649

About 2-(6,8-dinaphthalen-1-yldibenzofuran-1-yl)-4,6-diphenylpyrimidine;2-(6,8-dinaphthalen-2-yldibenzofuran-1-yl)-4,6-diphenylpyrimidine;2-[6,8-di(phenanthren-9-yl)dibenzofuran-1-yl]-4,6-diphenylpyrimidine

2-(6,8-dinaphthalen-1-yldibenzofuran-1-yl)-4,6-diphenylpyrimidine;2-(6,8-dinaphthalen-2-yldibenzofuran-1-yl)-4,6-diphenylpyrimidine;2-[6,8-di(phenanthren-9-yl)dibenzofuran-1-yl]-4,6-diphenylpyrimidine (PubChem CID 158678649) has the molecular formula C152H94N6O3 and a molecular weight of 2052.46 g/mol. Its IUPAC name is 2-(6,8-dinaphthalen-1-yldibenzofuran-1-yl)-4,6-diphenylpyrimidine;2-(6,8-dinaphthalen-2-yldibenzofuran-1-yl)-4,6-diphenylpyrimidine;2-[6,8-di(phenanthren-9-yl)dibenzofuran-1-yl]-4,6-diphenylpyrimidine.

Molecular Properties

• Compound Name: 2-(6,8-dinaphthalen-1-yldibenzofuran-1-yl)-4,6-diphenylpyrimidine;2-(6,8-dinaphthalen-2-yldibenzofuran-1-yl)-4,6-diphenylpyrimidine;2-[6,8-di(phenanthren-9-yl)dibenzofuran-1-yl]-4,6-diphenylpyrimidine
• PubChem CID: 158678649
• Molecular Formula: C152H94N6O3
• Molecular Weight: 2052.46 g/mol
• Exact Mass: 2050.74
• IUPAC Name: 2-(6,8-dinaphthalen-1-yldibenzofuran-1-yl)-4,6-diphenylpyrimidine;2-(6,8-dinaphthalen-2-yldibenzofuran-1-yl)-4,6-diphenylpyrimidine;2-[6,8-di(phenanthren-9-yl)dibenzofuran-1-yl]-4,6-diphenylpyrimidine
• SMILES: c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc4oc5c(-c6cc7ccccc7c7ccccc67)cc(-c6cc7ccccc7c7ccccc67)cc5c34)n2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc4oc5c(-c6ccc7ccccc7c6)cc(-c6ccc7ccccc7c6)cc5c34)n2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc4oc5c(-c6cccc7ccccc67)cc(-c6cccc7ccccc67)cc5c34)n2)cc1
• InChI: InChI=1S/C56H34N2O.2C48H30N2O/c1-3-16-35(17-4-1)51-34-52(36-18-5-2-6-19-36)58-56(57-51)46-28-15-29-53-54(46)50-33-39(47-30-37-20-7-9-22-40(37)42-24-11-13-26-44(42)47)32-49(55(50)59-53)48-31-38-21-8-10-23-41(38)43-25-12-14-27-45(43)48;1-3-16-33(17-4-1)43-30-44(34-18-5-2-6-19-34)50-48(49-43)40-26-13-27-45-46(40)42-29-35(38-24-11-20-31-14-7-9-22-36(31)38)28-41(47(42)51-45)39-25-12-21-32-15-8-10-23-37(32)39;1-3-14-33(15-4-1)43-30-44(34-16-5-2-6-17-34)50-48(49-43)40-20-11-21-45-46(40)42-29-39(37-24-22-31-12-7-9-18-35(31)26-37)28-41(47(42)51-45)38-25-23-32-13-8-10-19-36(32)27-38/h1-34H;2*1-30H
• InChIKey: IEVKRKALTFPQRO-UHFFFAOYSA-N
• XLogP: 41.36
• TPSA: 116.76 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2052.46
LogP ≤ 5	41.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(6,8-dinaphthalen-1-yldibenzofuran-1-yl)-4,6-diphenylpyrimidine;2-(6,8-dinaphthalen-2-yldibenzofuran-1-yl)-4,6-diphenylpyrimidine;2-[6,8-di(phenanthren-9-yl)dibenzofuran-1-yl]-4,6-diphenylpyrimidine?

The IUPAC name of 2-(6,8-dinaphthalen-1-yldibenzofuran-1-yl)-4,6-diphenylpyrimidine;2-(6,8-dinaphthalen-2-yldibenzofuran-1-yl)-4,6-diphenylpyrimidine;2-[6,8-di(phenanthren-9-yl)dibenzofuran-1-yl]-4,6-diphenylpyrimidine (CID 158678649) is 2-(6,8-dinaphthalen-1-yldibenzofuran-1-yl)-4,6-diphenylpyrimidine;2-(6,8-dinaphthalen-2-yldibenzofuran-1-yl)-4,6-diphenylpyrimidine;2-[6,8-di(phenanthren-9-yl)dibenzofuran-1-yl]-4,6-diphenylpyrimidine.

What is the SMILES notation for 2-(6,8-dinaphthalen-1-yldibenzofuran-1-yl)-4,6-diphenylpyrimidine;2-(6,8-dinaphthalen-2-yldibenzofuran-1-yl)-4,6-diphenylpyrimidine;2-[6,8-di(phenanthren-9-yl)dibenzofuran-1-yl]-4,6-diphenylpyrimidine?

The canonical SMILES for 2-(6,8-dinaphthalen-1-yldibenzofuran-1-yl)-4,6-diphenylpyrimidine;2-(6,8-dinaphthalen-2-yldibenzofuran-1-yl)-4,6-diphenylpyrimidine;2-[6,8-di(phenanthren-9-yl)dibenzofuran-1-yl]-4,6-diphenylpyrimidine is c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc4oc5c(-c6cc7ccccc7c7ccccc67)cc(-c6cc7ccccc7c7ccccc67)cc5c34)n2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc4oc5c(-c6ccc7ccccc7c6)cc(-c6ccc7ccccc7c6)cc5c34)n2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc4oc5c(-c6cccc7ccccc67)cc(-c6cccc7ccccc67)cc5c34)n2)cc1.

What is the InChIKey of 2-(6,8-dinaphthalen-1-yldibenzofuran-1-yl)-4,6-diphenylpyrimidine;2-(6,8-dinaphthalen-2-yldibenzofuran-1-yl)-4,6-diphenylpyrimidine;2-[6,8-di(phenanthren-9-yl)dibenzofuran-1-yl]-4,6-diphenylpyrimidine?

The InChIKey is IEVKRKALTFPQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34N2O.2C48H30N2O/c1-3-16-35(17-4-1)51-34-52(36-18-5-2-6-19-36)58-56(57-51)46-28-15-29-53-54(46)50-33-39(47-30-37-20-7-9-22-40(37)42-24-11-13-26-44(42)47)32-49(55(50)59-53)48-31-38-21-8-10-23-41(38)43-25-12-14-27-45(43)48;1-3-16-33(17-4-1)43-30-44(34-18-5-2-6-19-34)50-48(49-43)40-26-13-27-45-46(40)42-29-35(38-24-11-20-31-14-7-9-22-36(31)38)28-41(47(42)51-45)39-25-12-21-32-15-8-10-23-37(32)39;1-3-14-33(15-4-1)43-30-44(34-16-5-2-6-17-34)50-48(49-43)40-20-11-21-45-46(40)42-29-39(37-24-22-31-12-7-9-18-35(31)26-37)28-41(47(42)51-45)38-25-23-32-13-8-10-19-36(32)27-38/h1-34H;2*1-30H.

What are the key properties of 2-(6,8-dinaphthalen-1-yldibenzofuran-1-yl)-4,6-diphenylpyrimidine;2-(6,8-dinaphthalen-2-yldibenzofuran-1-yl)-4,6-diphenylpyrimidine;2-[6,8-di(phenanthren-9-yl)dibenzofuran-1-yl]-4,6-diphenylpyrimidine?

2-(6,8-dinaphthalen-1-yldibenzofuran-1-yl)-4,6-diphenylpyrimidine;2-(6,8-dinaphthalen-2-yldibenzofuran-1-yl)-4,6-diphenylpyrimidine;2-[6,8-di(phenanthren-9-yl)dibenzofuran-1-yl]-4,6-diphenylpyrimidine has a molecular weight of 2052.46 g/mol, XLogP of 41.36, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6,8-dinaphthalen-1-yldibenzofuran-1-yl)-4,6-diphenylpyrimidine;2-(6,8-dinaphthalen-2-yldibenzofuran-1-yl)-4,6-diphenylpyrimidine;2-[6,8-di(phenanthren-9-yl)dibenzofuran-1-yl]-4,6-diphenylpyrimidine is sourced from PubChem (CID 158678649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).