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

C32H29BN2O2 — CID 150527435

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

2-naphthalen-2-yl-4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyrimidine (PubChem CID 150527435) has the molecular formula C32H29BN2O2 and a molecular weight of 484.41 g/mol. Its IUPAC name is 2-naphthalen-2-yl-4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyrimidine.

Molecular Properties

• Compound Name: 2-naphthalen-2-yl-4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyrimidine
• PubChem CID: 150527435
• Molecular Formula: C32H29BN2O2
• Molecular Weight: 484.41 g/mol
• Exact Mass: 484.23
• IUPAC Name: 2-naphthalen-2-yl-4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyrimidine
• SMILES: CC1(C)OB(c2ccc(-c3ccc(-c4ccnc(-c5ccc6ccccc6c5)n4)cc3)cc2)OC1(C)C
• InChI: InChI=1S/C32H29BN2O2/c1-31(2)32(3,4)37-33(36-31)28-17-15-24(16-18-28)23-9-12-25(13-10-23)29-19-20-34-30(35-29)27-14-11-22-7-5-6-8-26(22)21-27/h5-21H,1-4H3
• InChIKey: IDCPGKTULQMSTD-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 44.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.41
LogP ≤ 5	6.93
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-naphthalen-2-yl-4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyrimidine?

The IUPAC name of 2-naphthalen-2-yl-4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyrimidine (CID 150527435) is 2-naphthalen-2-yl-4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyrimidine.

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

The canonical SMILES for 2-naphthalen-2-yl-4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyrimidine is CC1(C)OB(c2ccc(-c3ccc(-c4ccnc(-c5ccc6ccccc6c5)n4)cc3)cc2)OC1(C)C.

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

The InChIKey is IDCPGKTULQMSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29BN2O2/c1-31(2)32(3,4)37-33(36-31)28-17-15-24(16-18-28)23-9-12-25(13-10-23)29-19-20-34-30(35-29)27-14-11-22-7-5-6-8-26(22)21-27/h5-21H,1-4H3.

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

2-naphthalen-2-yl-4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyrimidine has a molecular weight of 484.41 g/mol, XLogP of 6.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-naphthalen-2-yl-4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyrimidine is sourced from PubChem (CID 150527435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).