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

C46H39BN2O2 — CID 140745947

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

2,4-diphenyl-6-[3-[3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]phenyl]pyrimidine (PubChem CID 140745947) has the molecular formula C46H39BN2O2 and a molecular weight of 662.64 g/mol. Its IUPAC name is 2,4-diphenyl-6-[3-[3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]phenyl]pyrimidine.

Molecular Properties

• Compound Name: 2,4-diphenyl-6-[3-[3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]phenyl]pyrimidine
• PubChem CID: 140745947
• Molecular Formula: C46H39BN2O2
• Molecular Weight: 662.64 g/mol
• Exact Mass: 662.31
• IUPAC Name: 2,4-diphenyl-6-[3-[3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]phenyl]pyrimidine
• SMILES: CC1(C)OB(c2cccc(-c3cccc(-c4cccc(-c5cccc(-c6cc(-c7ccccc7)nc(-c7ccccc7)n6)c5)c4)c3)c2)OC1(C)C
• InChI: InChI=1S/C46H39BN2O2/c1-45(2)46(3,4)51-47(50-45)41-26-14-24-39(30-41)37-22-12-20-35(28-37)34-19-11-21-36(27-34)38-23-13-25-40(29-38)43-31-42(32-15-7-5-8-16-32)48-44(49-43)33-17-9-6-10-18-33/h5-31H,1-4H3
• InChIKey: AQWLLGXOXCLUOT-UHFFFAOYSA-N
• XLogP: 10.78
• TPSA: 44.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.64
LogP ≤ 5	10.78
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 2,4-diphenyl-6-[3-[3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]phenyl]pyrimidine?

The IUPAC name of 2,4-diphenyl-6-[3-[3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]phenyl]pyrimidine (CID 140745947) is 2,4-diphenyl-6-[3-[3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]phenyl]pyrimidine.

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

The canonical SMILES for 2,4-diphenyl-6-[3-[3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]phenyl]pyrimidine is CC1(C)OB(c2cccc(-c3cccc(-c4cccc(-c5cccc(-c6cc(-c7ccccc7)nc(-c7ccccc7)n6)c5)c4)c3)c2)OC1(C)C.

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

The InChIKey is AQWLLGXOXCLUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H39BN2O2/c1-45(2)46(3,4)51-47(50-45)41-26-14-24-39(30-41)37-22-12-20-35(28-37)34-19-11-21-36(27-34)38-23-13-25-40(29-38)43-31-42(32-15-7-5-8-16-32)48-44(49-43)33-17-9-6-10-18-33/h5-31H,1-4H3.

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

2,4-diphenyl-6-[3-[3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]phenyl]pyrimidine has a molecular weight of 662.64 g/mol, XLogP of 10.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-diphenyl-6-[3-[3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]phenyl]pyrimidine is sourced from PubChem (CID 140745947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).