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

C40H33BN2O2 — CID 163926307

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

4-(3-phenanthren-2-ylphenyl)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinazoline (PubChem CID 163926307) has the molecular formula C40H33BN2O2 and a molecular weight of 584.53 g/mol. Its IUPAC name is 4-(3-phenanthren-2-ylphenyl)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinazoline.

Molecular Properties

• Compound Name: 4-(3-phenanthren-2-ylphenyl)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinazoline
• PubChem CID: 163926307
• Molecular Formula: C40H33BN2O2
• Molecular Weight: 584.53 g/mol
• Exact Mass: 584.26
• IUPAC Name: 4-(3-phenanthren-2-ylphenyl)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinazoline
• SMILES: CC1(C)OB(c2cccc(-c3nc(-c4cccc(-c5ccc6c(ccc7ccccc76)c5)c4)c4ccccc4n3)c2)OC1(C)C
• InChI: InChI=1S/C40H33BN2O2/c1-39(2)40(3,4)45-41(44-39)32-15-10-14-31(25-32)38-42-36-18-8-7-17-35(36)37(43-38)30-13-9-12-27(24-30)28-21-22-34-29(23-28)20-19-26-11-5-6-16-33(26)34/h5-25H,1-4H3
• InChIKey: RETOLEJKZZUXEB-UHFFFAOYSA-N
• XLogP: 9.24
• TPSA: 44.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.53
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(3-phenanthren-2-ylphenyl)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinazoline?

The IUPAC name of 4-(3-phenanthren-2-ylphenyl)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinazoline (CID 163926307) is 4-(3-phenanthren-2-ylphenyl)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinazoline.

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

The canonical SMILES for 4-(3-phenanthren-2-ylphenyl)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinazoline is CC1(C)OB(c2cccc(-c3nc(-c4cccc(-c5ccc6c(ccc7ccccc76)c5)c4)c4ccccc4n3)c2)OC1(C)C.

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

The InChIKey is RETOLEJKZZUXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H33BN2O2/c1-39(2)40(3,4)45-41(44-39)32-15-10-14-31(25-32)38-42-36-18-8-7-17-35(36)37(43-38)30-13-9-12-27(24-30)28-21-22-34-29(23-28)20-19-26-11-5-6-16-33(26)34/h5-25H,1-4H3.

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

4-(3-phenanthren-2-ylphenyl)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinazoline has a molecular weight of 584.53 g/mol, XLogP of 9.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-phenanthren-2-ylphenyl)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinazoline is sourced from PubChem (CID 163926307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).