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

C34H31BN2O2 — CID 171442518

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

2-phenyl-4-(2-phenylphenyl)-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine (PubChem CID 171442518) has the molecular formula C34H31BN2O2 and a molecular weight of 510.45 g/mol. Its IUPAC name is 2-phenyl-4-(2-phenylphenyl)-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine.

Molecular Properties

• Compound Name: 2-phenyl-4-(2-phenylphenyl)-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
• PubChem CID: 171442518
• Molecular Formula: C34H31BN2O2
• Molecular Weight: 510.45 g/mol
• Exact Mass: 510.25
• IUPAC Name: 2-phenyl-4-(2-phenylphenyl)-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
• SMILES: CC1(C)OB(c2cccc(-c3cc(-c4ccccc4-c4ccccc4)nc(-c4ccccc4)n3)c2)OC1(C)C
• InChI: InChI=1S/C34H31BN2O2/c1-33(2)34(3,4)39-35(38-33)27-19-13-18-26(22-27)30-23-31(37-32(36-30)25-16-9-6-10-17-25)29-21-12-11-20-28(29)24-14-7-5-8-15-24/h5-23H,1-4H3
• InChIKey: LJTGMKYOGDCEJU-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 44.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.45
LogP ≤ 5	7.44
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-phenyl-4-(2-phenylphenyl)-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine?

The IUPAC name of 2-phenyl-4-(2-phenylphenyl)-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine (CID 171442518) is 2-phenyl-4-(2-phenylphenyl)-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine.

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

The canonical SMILES for 2-phenyl-4-(2-phenylphenyl)-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine is CC1(C)OB(c2cccc(-c3cc(-c4ccccc4-c4ccccc4)nc(-c4ccccc4)n3)c2)OC1(C)C.

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

The InChIKey is LJTGMKYOGDCEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31BN2O2/c1-33(2)34(3,4)39-35(38-33)27-19-13-18-26(22-27)30-23-31(37-32(36-30)25-16-9-6-10-17-25)29-21-12-11-20-28(29)24-14-7-5-8-15-24/h5-23H,1-4H3.

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

2-phenyl-4-(2-phenylphenyl)-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine has a molecular weight of 510.45 g/mol, XLogP of 7.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-4-(2-phenylphenyl)-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine is sourced from PubChem (CID 171442518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).