4-[2-naphthalen-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-4-yl]benzonitrile

C27H24BN3O2 — CID 142737597

About 4-[2-naphthalen-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-4-yl]benzonitrile

4-[2-naphthalen-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-4-yl]benzonitrile (PubChem CID 142737597) has the molecular formula C27H24BN3O2 and a molecular weight of 433.32 g/mol. Its IUPAC name is 4-[2-naphthalen-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[2-naphthalen-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-4-yl]benzonitrile
• PubChem CID: 142737597
• Molecular Formula: C27H24BN3O2
• Molecular Weight: 433.32 g/mol
• Exact Mass: 433.20
• IUPAC Name: 4-[2-naphthalen-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-4-yl]benzonitrile
• SMILES: CC1(C)OB(c2cc(-c3ccc(C#N)cc3)nc(-c3ccc4ccccc4c3)n2)OC1(C)C
• InChI: InChI=1S/C27H24BN3O2/c1-26(2)27(3,4)33-28(32-26)24-16-23(20-11-9-18(17-29)10-12-20)30-25(31-24)22-14-13-19-7-5-6-8-21(19)15-22/h5-16H,1-4H3
• InChIKey: IWMFBYILARKZJD-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 68.03 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.32
LogP ≤ 5	5.13
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-[2-naphthalen-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-4-yl]benzonitrile?

The IUPAC name of 4-[2-naphthalen-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-4-yl]benzonitrile (CID 142737597) is 4-[2-naphthalen-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-4-yl]benzonitrile.

What is the SMILES notation for 4-[2-naphthalen-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-4-yl]benzonitrile?

The canonical SMILES for 4-[2-naphthalen-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-4-yl]benzonitrile is CC1(C)OB(c2cc(-c3ccc(C#N)cc3)nc(-c3ccc4ccccc4c3)n2)OC1(C)C.

What is the InChIKey of 4-[2-naphthalen-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-4-yl]benzonitrile?

The InChIKey is IWMFBYILARKZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24BN3O2/c1-26(2)27(3,4)33-28(32-26)24-16-23(20-11-9-18(17-29)10-12-20)30-25(31-24)22-14-13-19-7-5-6-8-21(19)15-22/h5-16H,1-4H3.

What are the key properties of 4-[2-naphthalen-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-4-yl]benzonitrile?

4-[2-naphthalen-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-4-yl]benzonitrile has a molecular weight of 433.32 g/mol, XLogP of 5.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-naphthalen-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 142737597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).