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

C31H28BN3O2 — CID 140838872

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

4-phenyl-2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]quinazoline (PubChem CID 140838872) has the molecular formula C31H28BN3O2 and a molecular weight of 485.40 g/mol. Its IUPAC name is 4-phenyl-2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]quinazoline.

Molecular Properties

• Compound Name: 4-phenyl-2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]quinazoline
• PubChem CID: 140838872
• Molecular Formula: C31H28BN3O2
• Molecular Weight: 485.40 g/mol
• Exact Mass: 485.23
• IUPAC Name: 4-phenyl-2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]quinazoline
• SMILES: CC1(C)OB(c2ccc(-c3ccc(-c4nc(-c5ccccc5)c5ccccc5n4)cn3)cc2)OC1(C)C
• InChI: InChI=1S/C31H28BN3O2/c1-30(2)31(3,4)37-32(36-30)24-17-14-21(15-18-24)26-19-16-23(20-33-26)29-34-27-13-9-8-12-25(27)28(35-29)22-10-6-5-7-11-22/h5-20H,1-4H3
• InChIKey: ACYSDTQVXFELOY-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 57.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.40
LogP ≤ 5	6.32
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 4-phenyl-2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]quinazoline?

The IUPAC name of 4-phenyl-2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]quinazoline (CID 140838872) is 4-phenyl-2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]quinazoline.

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

The canonical SMILES for 4-phenyl-2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]quinazoline is CC1(C)OB(c2ccc(-c3ccc(-c4nc(-c5ccccc5)c5ccccc5n4)cn3)cc2)OC1(C)C.

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

The InChIKey is ACYSDTQVXFELOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28BN3O2/c1-30(2)31(3,4)37-32(36-30)24-17-14-21(15-18-24)26-19-16-23(20-33-26)29-34-27-13-9-8-12-25(27)28(35-29)22-10-6-5-7-11-22/h5-20H,1-4H3.

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

4-phenyl-2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]quinazoline has a molecular weight of 485.40 g/mol, XLogP of 6.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-phenyl-2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]quinazoline is sourced from PubChem (CID 140838872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).