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

C47H27N3O2 — CID 157255217

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

2-[3-[3-(8-isocyanodibenzofuran-4-yl)phenyl]phenyl]-4-(3-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidine (PubChem CID 157255217) has the molecular formula C47H27N3O2 and a molecular weight of 665.75 g/mol. Its IUPAC name is 2-[3-[3-(8-isocyanodibenzofuran-4-yl)phenyl]phenyl]-4-(3-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 2-[3-[3-(8-isocyanodibenzofuran-4-yl)phenyl]phenyl]-4-(3-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidine
• PubChem CID: 157255217
• Molecular Formula: C47H27N3O2
• Molecular Weight: 665.75 g/mol
• Exact Mass: 665.21
• IUPAC Name: 2-[3-[3-(8-isocyanodibenzofuran-4-yl)phenyl]phenyl]-4-(3-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidine
• SMILES: [C-]#[N+]c1ccc2oc3c(-c4cccc(-c5cccc(-c6nc(-c7cccc(-c8ccccc8)c7)c7c(n6)oc6ccccc67)c5)c4)cccc3c2c1
• InChI: InChI=1S/C47H27N3O2/c1-48-36-23-24-42-40(28-36)38-21-10-20-37(45(38)51-42)33-16-7-14-31(25-33)32-15-9-18-35(27-32)46-49-44(43-39-19-5-6-22-41(39)52-47(43)50-46)34-17-8-13-30(26-34)29-11-3-2-4-12-29/h2-28H
• InChIKey: RCDHRBHRYYOQTR-UHFFFAOYSA-N
• XLogP: 13.16
• TPSA: 56.42 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.75
LogP ≤ 5	13.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(8-isocyanodibenzofuran-4-yl)phenyl]phenyl]-4-(3-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidine?

The IUPAC name of 2-[3-[3-(8-isocyanodibenzofuran-4-yl)phenyl]phenyl]-4-(3-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidine (CID 157255217) is 2-[3-[3-(8-isocyanodibenzofuran-4-yl)phenyl]phenyl]-4-(3-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidine.

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

The canonical SMILES for 2-[3-[3-(8-isocyanodibenzofuran-4-yl)phenyl]phenyl]-4-(3-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidine is [C-]#[N+]c1ccc2oc3c(-c4cccc(-c5cccc(-c6nc(-c7cccc(-c8ccccc8)c7)c7c(n6)oc6ccccc67)c5)c4)cccc3c2c1.

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

The InChIKey is RCDHRBHRYYOQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H27N3O2/c1-48-36-23-24-42-40(28-36)38-21-10-20-37(45(38)51-42)33-16-7-14-31(25-33)32-15-9-18-35(27-32)46-49-44(43-39-19-5-6-22-41(39)52-47(43)50-46)34-17-8-13-30(26-34)29-11-3-2-4-12-29/h2-28H.

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

2-[3-[3-(8-isocyanodibenzofuran-4-yl)phenyl]phenyl]-4-(3-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidine has a molecular weight of 665.75 g/mol, XLogP of 13.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(8-isocyanodibenzofuran-4-yl)phenyl]phenyl]-4-(3-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidine is sourced from PubChem (CID 157255217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).