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

C30H27BN2O2 — CID 148867825

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

4-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]quinazoline (PubChem CID 148867825) has the molecular formula C30H27BN2O2 and a molecular weight of 458.37 g/mol. Its IUPAC name is 4-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]quinazoline.

Molecular Properties

• Compound Name: 4-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]quinazoline
• PubChem CID: 148867825
• Molecular Formula: C30H27BN2O2
• Molecular Weight: 458.37 g/mol
• Exact Mass: 458.22
• IUPAC Name: 4-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]quinazoline
• SMILES: CC1(C)OB(c2ccc(-c3nc(-c4ccccc4)c4ccccc4n3)c3ccccc23)OC1(C)C
• InChI: InChI=1S/C30H27BN2O2/c1-29(2)30(3,4)35-31(34-29)25-19-18-23(21-14-8-9-15-22(21)25)28-32-26-17-11-10-16-24(26)27(33-28)20-12-6-5-7-13-20/h5-19H,1-4H3
• InChIKey: PAONXBNKAGOJKA-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 44.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.37
LogP ≤ 5	6.42
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 4-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]quinazoline?

The IUPAC name of 4-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]quinazoline (CID 148867825) is 4-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]quinazoline.

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

The canonical SMILES for 4-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]quinazoline is CC1(C)OB(c2ccc(-c3nc(-c4ccccc4)c4ccccc4n3)c3ccccc23)OC1(C)C.

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

The InChIKey is PAONXBNKAGOJKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27BN2O2/c1-29(2)30(3,4)35-31(34-29)25-19-18-23(21-14-8-9-15-22(21)25)28-32-26-17-11-10-16-24(26)27(33-28)20-12-6-5-7-13-20/h5-19H,1-4H3.

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

4-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]quinazoline has a molecular weight of 458.37 g/mol, XLogP of 6.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]quinazoline is sourced from PubChem (CID 148867825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).