2-phenyl-4-(4-phenylphenyl)-6-[6-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-4-yl]pyrimidine

C46H37BN2O3 — CID 148616006

About 2-phenyl-4-(4-phenylphenyl)-6-[6-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-4-yl]pyrimidine

2-phenyl-4-(4-phenylphenyl)-6-[6-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-4-yl]pyrimidine (PubChem CID 148616006) has the molecular formula C46H37BN2O3 and a molecular weight of 676.63 g/mol. Its IUPAC name is 2-phenyl-4-(4-phenylphenyl)-6-[6-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-4-yl]pyrimidine.

Molecular Properties

• Compound Name: 2-phenyl-4-(4-phenylphenyl)-6-[6-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-4-yl]pyrimidine
• PubChem CID: 148616006
• Molecular Formula: C46H37BN2O3
• Molecular Weight: 676.63 g/mol
• Exact Mass: 676.29
• IUPAC Name: 2-phenyl-4-(4-phenylphenyl)-6-[6-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-4-yl]pyrimidine
• SMILES: CC1(C)OB(c2cc(-c3cc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccccc4)n3)c3oc4c(-c5ccccc5)cccc4c3c2)OC1(C)C
• InChI: InChI=1S/C46H37BN2O3/c1-45(2)46(3,4)52-47(51-45)35-27-38-37-22-14-21-36(32-17-10-6-11-18-32)42(37)50-43(38)39(28-35)41-29-40(48-44(49-41)34-19-12-7-13-20-34)33-25-23-31(24-26-33)30-15-8-5-9-16-30/h5-29H,1-4H3
• InChIKey: NFHWGTWAXOJAOZ-UHFFFAOYSA-N
• XLogP: 11.01
• TPSA: 57.38 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.63
LogP ≤ 5	11.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-(4-phenylphenyl)-6-[6-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-4-yl]pyrimidine?

The IUPAC name of 2-phenyl-4-(4-phenylphenyl)-6-[6-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-4-yl]pyrimidine (CID 148616006) is 2-phenyl-4-(4-phenylphenyl)-6-[6-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-4-yl]pyrimidine.

What is the SMILES notation for 2-phenyl-4-(4-phenylphenyl)-6-[6-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-4-yl]pyrimidine?

The canonical SMILES for 2-phenyl-4-(4-phenylphenyl)-6-[6-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-4-yl]pyrimidine is CC1(C)OB(c2cc(-c3cc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccccc4)n3)c3oc4c(-c5ccccc5)cccc4c3c2)OC1(C)C.

What is the InChIKey of 2-phenyl-4-(4-phenylphenyl)-6-[6-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-4-yl]pyrimidine?

The InChIKey is NFHWGTWAXOJAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H37BN2O3/c1-45(2)46(3,4)52-47(51-45)35-27-38-37-22-14-21-36(32-17-10-6-11-18-32)42(37)50-43(38)39(28-35)41-29-40(48-44(49-41)34-19-12-7-13-20-34)33-25-23-31(24-26-33)30-15-8-5-9-16-30/h5-29H,1-4H3.

What are the key properties of 2-phenyl-4-(4-phenylphenyl)-6-[6-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-4-yl]pyrimidine?

2-phenyl-4-(4-phenylphenyl)-6-[6-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-4-yl]pyrimidine has a molecular weight of 676.63 g/mol, XLogP of 11.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-4-(4-phenylphenyl)-6-[6-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-4-yl]pyrimidine is sourced from PubChem (CID 148616006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).