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

C38H33BN2O2 — CID 140796956

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

2-(3,5-diphenylphenyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinazoline (PubChem CID 140796956) has the molecular formula C38H33BN2O2 and a molecular weight of 560.51 g/mol. Its IUPAC name is 2-(3,5-diphenylphenyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinazoline.

Molecular Properties

• Compound Name: 2-(3,5-diphenylphenyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinazoline
• PubChem CID: 140796956
• Molecular Formula: C38H33BN2O2
• Molecular Weight: 560.51 g/mol
• Exact Mass: 560.26
• IUPAC Name: 2-(3,5-diphenylphenyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinazoline
• SMILES: CC1(C)OB(c2ccc(-c3nc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)nc4ccccc34)cc2)OC1(C)C
• InChI: InChI=1S/C38H33BN2O2/c1-37(2)38(3,4)43-39(42-37)32-21-19-28(20-22-32)35-33-17-11-12-18-34(33)40-36(41-35)31-24-29(26-13-7-5-8-14-26)23-30(25-31)27-15-9-6-10-16-27/h5-25H,1-4H3
• InChIKey: YNYJCUQTQIGDDC-UHFFFAOYSA-N
• XLogP: 8.60
• TPSA: 44.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.51
LogP ≤ 5	8.60
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-(3,5-diphenylphenyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinazoline?

The IUPAC name of 2-(3,5-diphenylphenyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinazoline (CID 140796956) is 2-(3,5-diphenylphenyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinazoline.

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

The canonical SMILES for 2-(3,5-diphenylphenyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinazoline is CC1(C)OB(c2ccc(-c3nc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)nc4ccccc34)cc2)OC1(C)C.

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

The InChIKey is YNYJCUQTQIGDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33BN2O2/c1-37(2)38(3,4)43-39(42-37)32-21-19-28(20-22-32)35-33-17-11-12-18-34(33)40-36(41-35)31-24-29(26-13-7-5-8-14-26)23-30(25-31)27-15-9-6-10-16-27/h5-25H,1-4H3.

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

2-(3,5-diphenylphenyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinazoline has a molecular weight of 560.51 g/mol, XLogP of 8.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,5-diphenylphenyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinazoline is sourced from PubChem (CID 140796956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).