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

C29H29BN2O2 — CID 171442523

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

5-methyl-2,4-diphenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine (PubChem CID 171442523) has the molecular formula C29H29BN2O2 and a molecular weight of 448.38 g/mol. Its IUPAC name is 5-methyl-2,4-diphenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine.

Molecular Properties

• Compound Name: 5-methyl-2,4-diphenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
• PubChem CID: 171442523
• Molecular Formula: C29H29BN2O2
• Molecular Weight: 448.38 g/mol
• Exact Mass: 448.23
• IUPAC Name: 5-methyl-2,4-diphenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
• SMILES: Cc1c(-c2ccccc2)nc(-c2ccccc2)nc1-c1cccc(B2OC(C)(C)C(C)(C)O2)c1
• InChI: InChI=1S/C29H29BN2O2/c1-20-25(21-13-8-6-9-14-21)31-27(22-15-10-7-11-16-22)32-26(20)23-17-12-18-24(19-23)30-33-28(2,3)29(4,5)34-30/h6-19H,1-5H3
• InChIKey: VQWOVJOILPBOEZ-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 44.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.38
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-methyl-2,4-diphenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine (CID 171442523) is 5-methyl-2,4-diphenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine.

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

The canonical SMILES for 5-methyl-2,4-diphenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine is Cc1c(-c2ccccc2)nc(-c2ccccc2)nc1-c1cccc(B2OC(C)(C)C(C)(C)O2)c1.

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

The InChIKey is VQWOVJOILPBOEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29BN2O2/c1-20-25(21-13-8-6-9-14-21)31-27(22-15-10-7-11-16-22)32-26(20)23-17-12-18-24(19-23)30-33-28(2,3)29(4,5)34-30/h6-19H,1-5H3.

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

5-methyl-2,4-diphenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine has a molecular weight of 448.38 g/mol, XLogP of 6.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-2,4-diphenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine is sourced from PubChem (CID 171442523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).