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

C39H34BN3O2 — CID 140796908

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

4-(4-phenylphenyl)-6-(6-phenyl-3-pyridinyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine (PubChem CID 140796908) has the molecular formula C39H34BN3O2 and a molecular weight of 587.53 g/mol. Its IUPAC name is 4-(4-phenylphenyl)-6-(6-phenyl-3-pyridinyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine.

Molecular Properties

• Compound Name: 4-(4-phenylphenyl)-6-(6-phenyl-3-pyridinyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
• PubChem CID: 140796908
• Molecular Formula: C39H34BN3O2
• Molecular Weight: 587.53 g/mol
• Exact Mass: 587.27
• IUPAC Name: 4-(4-phenylphenyl)-6-(6-phenyl-3-pyridinyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
• SMILES: CC1(C)OB(c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)cc(-c4ccc(-c5ccccc5)nc4)n3)cc2)OC1(C)C
• InChI: InChI=1S/C39H34BN3O2/c1-38(2)39(3,4)45-40(44-38)33-22-19-31(20-23-33)37-42-35(30-17-15-28(16-18-30)27-11-7-5-8-12-27)25-36(43-37)32-21-24-34(41-26-32)29-13-9-6-10-14-29/h5-26H,1-4H3
• InChIKey: HJZKEMUCZIRLLP-UHFFFAOYSA-N
• XLogP: 8.51
• TPSA: 57.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.53
LogP ≤ 5	8.51
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 4-(4-phenylphenyl)-6-(6-phenyl-3-pyridinyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine?

The IUPAC name of 4-(4-phenylphenyl)-6-(6-phenyl-3-pyridinyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine (CID 140796908) is 4-(4-phenylphenyl)-6-(6-phenyl-3-pyridinyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine.

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

The canonical SMILES for 4-(4-phenylphenyl)-6-(6-phenyl-3-pyridinyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine is CC1(C)OB(c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)cc(-c4ccc(-c5ccccc5)nc4)n3)cc2)OC1(C)C.

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

The InChIKey is HJZKEMUCZIRLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34BN3O2/c1-38(2)39(3,4)45-40(44-38)33-22-19-31(20-23-33)37-42-35(30-17-15-28(16-18-30)27-11-7-5-8-12-27)25-36(43-37)32-21-24-34(41-26-32)29-13-9-6-10-14-29/h5-26H,1-4H3.

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

4-(4-phenylphenyl)-6-(6-phenyl-3-pyridinyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine has a molecular weight of 587.53 g/mol, XLogP of 8.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-phenylphenyl)-6-(6-phenyl-3-pyridinyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine is sourced from PubChem (CID 140796908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).