3-(3-chloro-5-pyridin-3-ylphenyl)pyridine;methane;3-[3-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C52H66B3ClN4O6 — CID 161100006

About 3-(3-chloro-5-pyridin-3-ylphenyl)pyridine;methane;3-[3-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

3-(3-chloro-5-pyridin-3-ylphenyl)pyridine;methane;3-[3-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 161100006) has the molecular formula C52H66B3ClN4O6 and a molecular weight of 911.01 g/mol. Its IUPAC name is 3-(3-chloro-5-pyridin-3-ylphenyl)pyridine;methane;3-[3-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]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: 3-(3-chloro-5-pyridin-3-ylphenyl)pyridine;methane;3-[3-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 161100006
• Molecular Formula: C52H66B3ClN4O6
• Molecular Weight: 911.01 g/mol
• Exact Mass: 910.50
• IUPAC Name: 3-(3-chloro-5-pyridin-3-ylphenyl)pyridine;methane;3-[3-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: C.C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cc(-c3cccnc3)cc(-c3cccnc3)c2)OC1(C)C.Clc1cc(-c2cccnc2)cc(-c2cccnc2)c1
• InChI: InChI=1S/C22H23BN2O2.C16H11ClN2.C12H24B2O4.2CH4/c1-21(2)22(3,4)27-23(26-21)20-12-18(16-7-5-9-24-14-16)11-19(13-20)17-8-6-10-25-15-17;17-16-8-14(12-3-1-5-18-10-12)7-15(9-16)13-4-2-6-19-11-13;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;;/h5-15H,1-4H3;1-11H;1-8H3;2*1H4
• InChIKey: UIHJSTZINFHCNT-UHFFFAOYSA-N
• XLogP: 12.10
• TPSA: 106.94 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	911.01
LogP ≤ 5	12.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-5-pyridin-3-ylphenyl)pyridine;methane;3-[3-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]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 3-(3-chloro-5-pyridin-3-ylphenyl)pyridine;methane;3-[3-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 161100006) is 3-(3-chloro-5-pyridin-3-ylphenyl)pyridine;methane;3-[3-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]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 3-(3-chloro-5-pyridin-3-ylphenyl)pyridine;methane;3-[3-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]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 3-(3-chloro-5-pyridin-3-ylphenyl)pyridine;methane;3-[3-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is C.C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cc(-c3cccnc3)cc(-c3cccnc3)c2)OC1(C)C.Clc1cc(-c2cccnc2)cc(-c2cccnc2)c1.

What is the InChIKey of 3-(3-chloro-5-pyridin-3-ylphenyl)pyridine;methane;3-[3-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]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 UIHJSTZINFHCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BN2O2.C16H11ClN2.C12H24B2O4.2CH4/c1-21(2)22(3,4)27-23(26-21)20-12-18(16-7-5-9-24-14-16)11-19(13-20)17-8-6-10-25-15-17;17-16-8-14(12-3-1-5-18-10-12)7-15(9-16)13-4-2-6-19-11-13;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;;/h5-15H,1-4H3;1-11H;1-8H3;2*1H4.

What are the key properties of 3-(3-chloro-5-pyridin-3-ylphenyl)pyridine;methane;3-[3-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

3-(3-chloro-5-pyridin-3-ylphenyl)pyridine;methane;3-[3-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]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 911.01 g/mol, XLogP of 12.10, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chloro-5-pyridin-3-ylphenyl)pyridine;methane;3-[3-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]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 161100006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).