4-chloro-2-phenylpyridine;2-phenyl-4-prop-1-en-2-ylpyridine;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane

C34H38BClN2O2 — CID 159067552

About 4-chloro-2-phenylpyridine;2-phenyl-4-prop-1-en-2-ylpyridine;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane

4-chloro-2-phenylpyridine;2-phenyl-4-prop-1-en-2-ylpyridine;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane (PubChem CID 159067552) has the molecular formula C34H38BClN2O2 and a molecular weight of 552.96 g/mol. Its IUPAC name is 4-chloro-2-phenylpyridine;2-phenyl-4-prop-1-en-2-ylpyridine;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 4-chloro-2-phenylpyridine;2-phenyl-4-prop-1-en-2-ylpyridine;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane
• PubChem CID: 159067552
• Molecular Formula: C34H38BClN2O2
• Molecular Weight: 552.96 g/mol
• Exact Mass: 552.27
• IUPAC Name: 4-chloro-2-phenylpyridine;2-phenyl-4-prop-1-en-2-ylpyridine;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane
• SMILES: C=C(C)B1OC(C)(C)C(C)(C)O1.C=C(C)c1ccnc(-c2ccccc2)c1.Clc1ccnc(-c2ccccc2)c1
• InChI: InChI=1S/C14H13N.C11H8ClN.C9H17BO2/c1-11(2)13-8-9-15-14(10-13)12-6-4-3-5-7-12;12-10-6-7-13-11(8-10)9-4-2-1-3-5-9;1-7(2)10-11-8(3,4)9(5,6)12-10/h3-10H,1H2,2H3;1-8H;1H2,2-6H3
• InChIKey: JZGCVUBMNPHGCY-UHFFFAOYSA-N
• XLogP: 9.38
• TPSA: 44.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.96
LogP ≤ 5	9.38
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 4-chloro-2-phenylpyridine;2-phenyl-4-prop-1-en-2-ylpyridine;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane?

The IUPAC name of 4-chloro-2-phenylpyridine;2-phenyl-4-prop-1-en-2-ylpyridine;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane (CID 159067552) is 4-chloro-2-phenylpyridine;2-phenyl-4-prop-1-en-2-ylpyridine;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane.

What is the SMILES notation for 4-chloro-2-phenylpyridine;2-phenyl-4-prop-1-en-2-ylpyridine;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane?

The canonical SMILES for 4-chloro-2-phenylpyridine;2-phenyl-4-prop-1-en-2-ylpyridine;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane is C=C(C)B1OC(C)(C)C(C)(C)O1.C=C(C)c1ccnc(-c2ccccc2)c1.Clc1ccnc(-c2ccccc2)c1.

What is the InChIKey of 4-chloro-2-phenylpyridine;2-phenyl-4-prop-1-en-2-ylpyridine;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane?

The InChIKey is JZGCVUBMNPHGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N.C11H8ClN.C9H17BO2/c1-11(2)13-8-9-15-14(10-13)12-6-4-3-5-7-12;12-10-6-7-13-11(8-10)9-4-2-1-3-5-9;1-7(2)10-11-8(3,4)9(5,6)12-10/h3-10H,1H2,2H3;1-8H;1H2,2-6H3.

What are the key properties of 4-chloro-2-phenylpyridine;2-phenyl-4-prop-1-en-2-ylpyridine;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane?

4-chloro-2-phenylpyridine;2-phenyl-4-prop-1-en-2-ylpyridine;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane has a molecular weight of 552.96 g/mol, XLogP of 9.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-2-phenylpyridine;2-phenyl-4-prop-1-en-2-ylpyridine;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane is sourced from PubChem (CID 159067552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).