2-phenyl-4-(3-phenylphenyl)-7-(8-triphenylen-2-yldibenzofuran-3-yl)-[1]benzofuro[3,2-d]pyrimidine

C58H34N2O2 — CID 170397718

About 2-phenyl-4-(3-phenylphenyl)-7-(8-triphenylen-2-yldibenzofuran-3-yl)-[1]benzofuro[3,2-d]pyrimidine

2-phenyl-4-(3-phenylphenyl)-7-(8-triphenylen-2-yldibenzofuran-3-yl)-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 170397718) has the molecular formula C58H34N2O2 and a molecular weight of 790.92 g/mol. Its IUPAC name is 2-phenyl-4-(3-phenylphenyl)-7-(8-triphenylen-2-yldibenzofuran-3-yl)-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 2-phenyl-4-(3-phenylphenyl)-7-(8-triphenylen-2-yldibenzofuran-3-yl)-[1]benzofuro[3,2-d]pyrimidine
• PubChem CID: 170397718
• Molecular Formula: C58H34N2O2
• Molecular Weight: 790.92 g/mol
• Exact Mass: 790.26
• IUPAC Name: 2-phenyl-4-(3-phenylphenyl)-7-(8-triphenylen-2-yldibenzofuran-3-yl)-[1]benzofuro[3,2-d]pyrimidine
• SMILES: c1ccc(-c2cccc(-c3nc(-c4ccccc4)nc4c3oc3cc(-c5ccc6c(c5)oc5ccc(-c7ccc8c9ccccc9c9ccccc9c8c7)cc56)ccc34)c2)cc1
• InChI: InChI=1S/C58H34N2O2/c1-3-12-35(13-4-1)37-16-11-17-42(30-37)55-57-56(60-58(59-55)36-14-5-2-6-15-36)49-28-24-41(34-54(49)62-57)40-23-27-48-51-32-39(25-29-52(51)61-53(48)33-40)38-22-26-47-45-20-8-7-18-43(45)44-19-9-10-21-46(44)50(47)31-38/h1-34H
• InChIKey: KVXPYZOCSZYORW-UHFFFAOYSA-N
• XLogP: 16.07
• TPSA: 52.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.92
LogP ≤ 5	16.07
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-phenyl-4-(3-phenylphenyl)-7-(8-triphenylen-2-yldibenzofuran-3-yl)-[1]benzofuro[3,2-d]pyrimidine?

The IUPAC name of 2-phenyl-4-(3-phenylphenyl)-7-(8-triphenylen-2-yldibenzofuran-3-yl)-[1]benzofuro[3,2-d]pyrimidine (CID 170397718) is 2-phenyl-4-(3-phenylphenyl)-7-(8-triphenylen-2-yldibenzofuran-3-yl)-[1]benzofuro[3,2-d]pyrimidine.

What is the SMILES notation for 2-phenyl-4-(3-phenylphenyl)-7-(8-triphenylen-2-yldibenzofuran-3-yl)-[1]benzofuro[3,2-d]pyrimidine?

The canonical SMILES for 2-phenyl-4-(3-phenylphenyl)-7-(8-triphenylen-2-yldibenzofuran-3-yl)-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-c2cccc(-c3nc(-c4ccccc4)nc4c3oc3cc(-c5ccc6c(c5)oc5ccc(-c7ccc8c9ccccc9c9ccccc9c8c7)cc56)ccc34)c2)cc1.

What is the InChIKey of 2-phenyl-4-(3-phenylphenyl)-7-(8-triphenylen-2-yldibenzofuran-3-yl)-[1]benzofuro[3,2-d]pyrimidine?

The InChIKey is KVXPYZOCSZYORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H34N2O2/c1-3-12-35(13-4-1)37-16-11-17-42(30-37)55-57-56(60-58(59-55)36-14-5-2-6-15-36)49-28-24-41(34-54(49)62-57)40-23-27-48-51-32-39(25-29-52(51)61-53(48)33-40)38-22-26-47-45-20-8-7-18-43(45)44-19-9-10-21-46(44)50(47)31-38/h1-34H.

What are the key properties of 2-phenyl-4-(3-phenylphenyl)-7-(8-triphenylen-2-yldibenzofuran-3-yl)-[1]benzofuro[3,2-d]pyrimidine?

2-phenyl-4-(3-phenylphenyl)-7-(8-triphenylen-2-yldibenzofuran-3-yl)-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 790.92 g/mol, XLogP of 16.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-4-(3-phenylphenyl)-7-(8-triphenylen-2-yldibenzofuran-3-yl)-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 170397718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).