4-phenyl-2-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-[1]benzofuro[3,2-d]pyrimidine

C34H27BN2O4 — CID 160968056

About 4-phenyl-2-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-[1]benzofuro[3,2-d]pyrimidine

4-phenyl-2-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 160968056) has the molecular formula C34H27BN2O4 and a molecular weight of 538.41 g/mol. Its IUPAC name is 4-phenyl-2-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 4-phenyl-2-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-[1]benzofuro[3,2-d]pyrimidine
• PubChem CID: 160968056
• Molecular Formula: C34H27BN2O4
• Molecular Weight: 538.41 g/mol
• Exact Mass: 538.21
• IUPAC Name: 4-phenyl-2-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-[1]benzofuro[3,2-d]pyrimidine
• SMILES: CC1(C)OB(c2ccc3oc4cccc(-c5nc(-c6ccccc6)c6oc7ccccc7c6n5)c4c3c2)OC1(C)C
• InChI: InChI=1S/C34H27BN2O4/c1-33(2)34(3,4)41-35(40-33)21-17-18-26-24(19-21)28-23(14-10-16-27(28)38-26)32-36-29(20-11-6-5-7-12-20)31-30(37-32)22-13-8-9-15-25(22)39-31/h5-19H,1-4H3
• InChIKey: CHXUGEFXBUAYJO-UHFFFAOYSA-N
• XLogP: 7.91
• TPSA: 70.52 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.41
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-[1]benzofuro[3,2-d]pyrimidine?

The IUPAC name of 4-phenyl-2-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-[1]benzofuro[3,2-d]pyrimidine (CID 160968056) is 4-phenyl-2-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-[1]benzofuro[3,2-d]pyrimidine.

What is the SMILES notation for 4-phenyl-2-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-[1]benzofuro[3,2-d]pyrimidine?

The canonical SMILES for 4-phenyl-2-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-[1]benzofuro[3,2-d]pyrimidine is CC1(C)OB(c2ccc3oc4cccc(-c5nc(-c6ccccc6)c6oc7ccccc7c6n5)c4c3c2)OC1(C)C.

What is the InChIKey of 4-phenyl-2-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-[1]benzofuro[3,2-d]pyrimidine?

The InChIKey is CHXUGEFXBUAYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27BN2O4/c1-33(2)34(3,4)41-35(40-33)21-17-18-26-24(19-21)28-23(14-10-16-27(28)38-26)32-36-29(20-11-6-5-7-12-20)31-30(37-32)22-13-8-9-15-25(22)39-31/h5-19H,1-4H3.

What are the key properties of 4-phenyl-2-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-[1]benzofuro[3,2-d]pyrimidine?

4-phenyl-2-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 538.41 g/mol, XLogP of 7.91, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-phenyl-2-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 160968056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).