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

C74H76B3ClN4O6 — CID 161449270

About 3-[3-[3-chloro-5-(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine;molecular hydrogen;3-[3-[3-(3-pyridin-3-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]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-[3-chloro-5-(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine;molecular hydrogen;3-[3-[3-(3-pyridin-3-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]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 161449270) has the molecular formula C74H76B3ClN4O6 and a molecular weight of 1185.33 g/mol. Its IUPAC name is 3-[3-[3-chloro-5-(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine;molecular hydrogen;3-[3-[3-(3-pyridin-3-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]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-[3-chloro-5-(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine;molecular hydrogen;3-[3-[3-(3-pyridin-3-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]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: 161449270
• Molecular Formula: C74H76B3ClN4O6
• Molecular Weight: 1185.33 g/mol
• Exact Mass: 1184.57
• IUPAC Name: 3-[3-[3-chloro-5-(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine;molecular hydrogen;3-[3-[3-(3-pyridin-3-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cc(-c3cccc(-c4cccnc4)c3)cc(-c3cccc(-c4cccnc4)c3)c2)OC1(C)C.Clc1cc(-c2cccc(-c3cccnc3)c2)cc(-c2cccc(-c3cccnc3)c2)c1.[H][H]
• InChI: InChI=1S/C34H31BN2O2.C28H19ClN2.C12H24B2O4.H2/c1-33(2)34(3,4)39-35(38-33)32-20-30(26-11-5-9-24(17-26)28-13-7-15-36-22-28)19-31(21-32)27-12-6-10-25(18-27)29-14-8-16-37-23-29;29-28-16-26(22-7-1-5-20(13-22)24-9-3-11-30-18-24)15-27(17-28)23-8-2-6-21(14-23)25-10-4-12-31-19-25;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;/h5-23H,1-4H3;1-19H;1-8H3;1H
• InChIKey: WAHQNNCSJILVSO-UHFFFAOYSA-N
• XLogP: 17.74
• TPSA: 106.94 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1185.33
LogP ≤ 5	17.74
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-[3-chloro-5-(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine;molecular hydrogen;3-[3-[3-(3-pyridin-3-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]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-[3-chloro-5-(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine;molecular hydrogen;3-[3-[3-(3-pyridin-3-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 161449270) is 3-[3-[3-chloro-5-(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine;molecular hydrogen;3-[3-[3-(3-pyridin-3-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]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-[3-chloro-5-(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine;molecular hydrogen;3-[3-[3-(3-pyridin-3-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]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-[3-chloro-5-(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine;molecular hydrogen;3-[3-[3-(3-pyridin-3-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cc(-c3cccc(-c4cccnc4)c3)cc(-c3cccc(-c4cccnc4)c3)c2)OC1(C)C.Clc1cc(-c2cccc(-c3cccnc3)c2)cc(-c2cccc(-c3cccnc3)c2)c1.[H][H].

What is the InChIKey of 3-[3-[3-chloro-5-(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine;molecular hydrogen;3-[3-[3-(3-pyridin-3-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]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 WAHQNNCSJILVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31BN2O2.C28H19ClN2.C12H24B2O4.H2/c1-33(2)34(3,4)39-35(38-33)32-20-30(26-11-5-9-24(17-26)28-13-7-15-36-22-28)19-31(21-32)27-12-6-10-25(18-27)29-14-8-16-37-23-29;29-28-16-26(22-7-1-5-20(13-22)24-9-3-11-30-18-24)15-27(17-28)23-8-2-6-21(14-23)25-10-4-12-31-19-25;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;/h5-23H,1-4H3;1-19H;1-8H3;1H.

What are the key properties of 3-[3-[3-chloro-5-(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine;molecular hydrogen;3-[3-[3-(3-pyridin-3-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]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-[3-chloro-5-(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine;molecular hydrogen;3-[3-[3-(3-pyridin-3-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]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 1185.33 g/mol, XLogP of 17.74, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-chloro-5-(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine;molecular hydrogen;3-[3-[3-(3-pyridin-3-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]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 161449270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).