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

C35H30BN3O2 — CID 155636355

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

2,4-diphenyl-6-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyrimidine-5-carbonitrile (PubChem CID 155636355) has the molecular formula C35H30BN3O2 and a molecular weight of 535.46 g/mol. Its IUPAC name is 2,4-diphenyl-6-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2,4-diphenyl-6-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyrimidine-5-carbonitrile
• PubChem CID: 155636355
• Molecular Formula: C35H30BN3O2
• Molecular Weight: 535.46 g/mol
• Exact Mass: 535.24
• IUPAC Name: 2,4-diphenyl-6-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyrimidine-5-carbonitrile
• SMILES: CC1(C)OB(c2cccc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)c4C#N)c3)c2)OC1(C)C
• InChI: InChI=1S/C35H30BN3O2/c1-34(2)35(3,4)41-36(40-34)29-20-12-18-27(22-29)26-17-11-19-28(21-26)32-30(23-37)31(24-13-7-5-8-14-24)38-33(39-32)25-15-9-6-10-16-25/h5-22H,1-4H3
• InChIKey: UVOOEULFSAOVAI-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 68.03 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.46
LogP ≤ 5	7.32
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 2,4-diphenyl-6-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyrimidine-5-carbonitrile?

The IUPAC name of 2,4-diphenyl-6-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyrimidine-5-carbonitrile (CID 155636355) is 2,4-diphenyl-6-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyrimidine-5-carbonitrile.

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

The canonical SMILES for 2,4-diphenyl-6-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyrimidine-5-carbonitrile is CC1(C)OB(c2cccc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)c4C#N)c3)c2)OC1(C)C.

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

The InChIKey is UVOOEULFSAOVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30BN3O2/c1-34(2)35(3,4)41-36(40-34)29-20-12-18-27(22-29)26-17-11-19-28(21-26)32-30(23-37)31(24-13-7-5-8-14-24)38-33(39-32)25-15-9-6-10-16-25/h5-22H,1-4H3.

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

2,4-diphenyl-6-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyrimidine-5-carbonitrile has a molecular weight of 535.46 g/mol, XLogP of 7.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-diphenyl-6-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 155636355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).