2-bromopyridine;methane;4-pyridin-2-yl-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaene;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaene

C50H44BBrN4O2S2 — CID 157411717

About 2-bromopyridine;methane;4-pyridin-2-yl-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaene;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaene

2-bromopyridine;methane;4-pyridin-2-yl-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaene;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaene (PubChem CID 157411717) has the molecular formula C50H44BBrN4O2S2 and a molecular weight of 887.78 g/mol. Its IUPAC name is 2-bromopyridine;methane;4-pyridin-2-yl-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaene;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaene.

Molecular Properties

• Compound Name: 2-bromopyridine;methane;4-pyridin-2-yl-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaene;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaene
• PubChem CID: 157411717
• Molecular Formula: C50H44BBrN4O2S2
• Molecular Weight: 887.78 g/mol
• Exact Mass: 886.22
• IUPAC Name: 2-bromopyridine;methane;4-pyridin-2-yl-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaene;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaene
• SMILES: Brc1ccccn1.C.C.CC1(C)OB(c2cc3c4cccc5c6ccccc6n(c3s2)c54)OC1(C)C.c1ccc(-c2cc3c4cccc5c6ccccc6n(c3s2)c54)nc1
• InChI: InChI=1S/C22H20BNO2S.C21H12N2S.C5H4BrN.2CH4/c1-21(2)22(3,4)26-23(25-21)18-12-16-15-10-7-9-14-13-8-5-6-11-17(13)24(19(14)15)20(16)27-18;1-2-10-18-13(6-1)14-7-5-8-15-16-12-19(17-9-3-4-11-22-17)24-21(16)23(18)20(14)15;6-5-3-1-2-4-7-5;;/h5-12H,1-4H3;1-12H;1-4H;2*1H4
• InChIKey: BOJBYZTXUYLMMJ-UHFFFAOYSA-N
• XLogP: 14.27
• TPSA: 53.06 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	887.78
LogP ≤ 5	14.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromopyridine;methane;4-pyridin-2-yl-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaene;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaene?

The IUPAC name of 2-bromopyridine;methane;4-pyridin-2-yl-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaene;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaene (CID 157411717) is 2-bromopyridine;methane;4-pyridin-2-yl-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaene;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaene.

What is the SMILES notation for 2-bromopyridine;methane;4-pyridin-2-yl-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaene;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaene?

The canonical SMILES for 2-bromopyridine;methane;4-pyridin-2-yl-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaene;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaene is Brc1ccccn1.C.C.CC1(C)OB(c2cc3c4cccc5c6ccccc6n(c3s2)c54)OC1(C)C.c1ccc(-c2cc3c4cccc5c6ccccc6n(c3s2)c54)nc1.

What is the InChIKey of 2-bromopyridine;methane;4-pyridin-2-yl-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaene;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaene?

The InChIKey is BOJBYZTXUYLMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BNO2S.C21H12N2S.C5H4BrN.2CH4/c1-21(2)22(3,4)26-23(25-21)18-12-16-15-10-7-9-14-13-8-5-6-11-17(13)24(19(14)15)20(16)27-18;1-2-10-18-13(6-1)14-7-5-8-15-16-12-19(17-9-3-4-11-22-17)24-21(16)23(18)20(14)15;6-5-3-1-2-4-7-5;;/h5-12H,1-4H3;1-12H;1-4H;2*1H4.

What are the key properties of 2-bromopyridine;methane;4-pyridin-2-yl-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaene;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaene?

2-bromopyridine;methane;4-pyridin-2-yl-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaene;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaene has a molecular weight of 887.78 g/mol, XLogP of 14.27, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromopyridine;methane;4-pyridin-2-yl-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaene;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaene is sourced from PubChem (CID 157411717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).