2-[1-(3-chlorophenyl)-1-phenylethyl]pyridine;deuterio(ethyl)phosphane;2-[1-phenyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C58H75B3ClN2O6P — CID 163700202

About 2-[1-(3-chlorophenyl)-1-phenylethyl]pyridine;deuterio(ethyl)phosphane;2-[1-phenyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

2-[1-(3-chlorophenyl)-1-phenylethyl]pyridine;deuterio(ethyl)phosphane;2-[1-phenyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 163700202) has the molecular formula C58H75B3ClN2O6P and a molecular weight of 996.12 g/mol. Its IUPAC name is 2-[1-(3-chlorophenyl)-1-phenylethyl]pyridine;deuterio(ethyl)phosphane;2-[1-phenyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-[1-(3-chlorophenyl)-1-phenylethyl]pyridine;deuterio(ethyl)phosphane;2-[1-phenyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 163700202
• Molecular Formula: C58H75B3ClN2O6P
• Molecular Weight: 996.12 g/mol
• Exact Mass: 995.54
• IUPAC Name: 2-[1-(3-chlorophenyl)-1-phenylethyl]pyridine;deuterio(ethyl)phosphane;2-[1-phenyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: CC(c1ccccc1)(c1cccc(B2OC(C)(C)C(C)(C)O2)c1)c1ccccn1.CC(c1ccccc1)(c1cccc(Cl)c1)c1ccccn1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.[2H]PCC
• InChI: InChI=1S/C25H28BNO2.C19H16ClN.C12H24B2O4.C2H7P/c1-23(2)24(3,4)29-26(28-23)21-15-11-14-20(18-21)25(5,19-12-7-6-8-13-19)22-16-9-10-17-27-22;1-19(15-8-3-2-4-9-15,18-12-5-6-13-21-18)16-10-7-11-17(20)14-16;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-2-3/h6-18H,1-5H3;2-14H,1H3;1-8H3;2-3H2,1H3/i;;;3D
• InChIKey: KAIMLLXFVRJGDY-RKNREHKASA-N
• XLogP: 12.95
• TPSA: 81.16 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	996.12
LogP ≤ 5	12.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chlorophenyl)-1-phenylethyl]pyridine;deuterio(ethyl)phosphane;2-[1-phenyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of 2-[1-(3-chlorophenyl)-1-phenylethyl]pyridine;deuterio(ethyl)phosphane;2-[1-phenyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 163700202) is 2-[1-(3-chlorophenyl)-1-phenylethyl]pyridine;deuterio(ethyl)phosphane;2-[1-phenyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for 2-[1-(3-chlorophenyl)-1-phenylethyl]pyridine;deuterio(ethyl)phosphane;2-[1-phenyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for 2-[1-(3-chlorophenyl)-1-phenylethyl]pyridine;deuterio(ethyl)phosphane;2-[1-phenyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC(c1ccccc1)(c1cccc(B2OC(C)(C)C(C)(C)O2)c1)c1ccccn1.CC(c1ccccc1)(c1cccc(Cl)c1)c1ccccn1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.[2H]PCC.

What is the InChIKey of 2-[1-(3-chlorophenyl)-1-phenylethyl]pyridine;deuterio(ethyl)phosphane;2-[1-phenyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is KAIMLLXFVRJGDY-RKNREHKASA-N. The full InChI is InChI=1S/C25H28BNO2.C19H16ClN.C12H24B2O4.C2H7P/c1-23(2)24(3,4)29-26(28-23)21-15-11-14-20(18-21)25(5,19-12-7-6-8-13-19)22-16-9-10-17-27-22;1-19(15-8-3-2-4-9-15,18-12-5-6-13-21-18)16-10-7-11-17(20)14-16;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-2-3/h6-18H,1-5H3;2-14H,1H3;1-8H3;2-3H2,1H3/i;;;3D.

What are the key properties of 2-[1-(3-chlorophenyl)-1-phenylethyl]pyridine;deuterio(ethyl)phosphane;2-[1-phenyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

2-[1-(3-chlorophenyl)-1-phenylethyl]pyridine;deuterio(ethyl)phosphane;2-[1-phenyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 996.12 g/mol, XLogP of 12.95, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(3-chlorophenyl)-1-phenylethyl]pyridine;deuterio(ethyl)phosphane;2-[1-phenyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 163700202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).