2-bromopyridine;2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)pyridine;2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C70H58BBrN2O2 — CID 158332158

About 2-bromopyridine;2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)pyridine;2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-bromopyridine;2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)pyridine;2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 158332158) has the molecular formula C70H58BBrN2O2 and a molecular weight of 1049.96 g/mol. Its IUPAC name is 2-bromopyridine;2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)pyridine;2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-bromopyridine;2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)pyridine;2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 158332158
• Molecular Formula: C70H58BBrN2O2
• Molecular Weight: 1049.96 g/mol
• Exact Mass: 1048.38
• IUPAC Name: 2-bromopyridine;2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)pyridine;2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: Brc1ccccn1.CC1(C)c2cc(-c3ccccn3)ccc2-c2cc3c4ccccc4c4ccccc4c3cc21.CC1(C)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2cc3c4ccccc4c4ccccc4c3cc21
• InChI: InChI=1S/C33H31BO2.C32H23N.C5H4BrN/c1-31(2)29-17-20(34-35-32(3,4)33(5,6)36-34)15-16-25(29)28-18-26-23-13-9-7-11-21(23)22-12-8-10-14-24(22)27(26)19-30(28)31;1-32(2)29-17-20(31-13-7-8-16-33-31)14-15-25(29)28-18-26-23-11-5-3-9-21(23)22-10-4-6-12-24(22)27(26)19-30(28)32;6-5-3-1-2-4-7-5/h7-19H,1-6H3;3-19H,1-2H3;1-4H
• InChIKey: GQDKOCQFRPHKPW-UHFFFAOYSA-N
• XLogP: 18.11
• TPSA: 44.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1049.96
LogP ≤ 5	18.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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 2-bromopyridine;2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)pyridine;2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The IUPAC name of 2-bromopyridine;2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)pyridine;2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 158332158) is 2-bromopyridine;2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)pyridine;2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

What is the SMILES notation for 2-bromopyridine;2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)pyridine;2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The canonical SMILES for 2-bromopyridine;2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)pyridine;2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is Brc1ccccn1.CC1(C)c2cc(-c3ccccn3)ccc2-c2cc3c4ccccc4c4ccccc4c3cc21.CC1(C)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2cc3c4ccccc4c4ccccc4c3cc21.

What is the InChIKey of 2-bromopyridine;2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)pyridine;2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The InChIKey is GQDKOCQFRPHKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31BO2.C32H23N.C5H4BrN/c1-31(2)29-17-20(34-35-32(3,4)33(5,6)36-34)15-16-25(29)28-18-26-23-13-9-7-11-21(23)22-12-8-10-14-24(22)27(26)19-30(28)31;1-32(2)29-17-20(31-13-7-8-16-33-31)14-15-25(29)28-18-26-23-11-5-3-9-21(23)22-10-4-6-12-24(22)27(26)19-30(28)32;6-5-3-1-2-4-7-5/h7-19H,1-6H3;3-19H,1-2H3;1-4H.

What are the key properties of 2-bromopyridine;2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)pyridine;2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

2-bromopyridine;2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)pyridine;2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 1049.96 g/mol, XLogP of 18.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromopyridine;2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)pyridine;2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 158332158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).