4-bromo-5H-cyclopenta[c]pyridine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-cyclopenta[c]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C34H48B3BrN2O6 — CID 159785993

About 4-bromo-5H-cyclopenta[c]pyridine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-cyclopenta[c]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

4-bromo-5H-cyclopenta[c]pyridine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-cyclopenta[c]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 159785993) has the molecular formula C34H48B3BrN2O6 and a molecular weight of 693.11 g/mol. Its IUPAC name is 4-bromo-5H-cyclopenta[c]pyridine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-cyclopenta[c]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: 4-bromo-5H-cyclopenta[c]pyridine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-cyclopenta[c]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 159785993
• Molecular Formula: C34H48B3BrN2O6
• Molecular Weight: 693.11 g/mol
• Exact Mass: 692.30
• IUPAC Name: 4-bromo-5H-cyclopenta[c]pyridine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-cyclopenta[c]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: Brc1cncc2c1CC=C2.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cncc3c2CC=C3)OC1(C)C
• InChI: InChI=1S/C14H18BNO2.C12H24B2O4.C8H6BrN/c1-13(2)14(3,4)18-15(17-13)12-9-16-8-10-6-5-7-11(10)12;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;9-8-5-10-4-6-2-1-3-7(6)8/h5-6,8-9H,7H2,1-4H3;1-8H3;1-2,4-5H,3H2
• InChIKey: NHYLYUWSNLAYIW-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 81.16 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.11
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5H-cyclopenta[c]pyridine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-cyclopenta[c]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 4-bromo-5H-cyclopenta[c]pyridine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-cyclopenta[c]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 159785993) is 4-bromo-5H-cyclopenta[c]pyridine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-cyclopenta[c]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 4-bromo-5H-cyclopenta[c]pyridine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-cyclopenta[c]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 4-bromo-5H-cyclopenta[c]pyridine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-cyclopenta[c]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is Brc1cncc2c1CC=C2.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cncc3c2CC=C3)OC1(C)C.

What is the InChIKey of 4-bromo-5H-cyclopenta[c]pyridine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-cyclopenta[c]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 NHYLYUWSNLAYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BNO2.C12H24B2O4.C8H6BrN/c1-13(2)14(3,4)18-15(17-13)12-9-16-8-10-6-5-7-11(10)12;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;9-8-5-10-4-6-2-1-3-7(6)8/h5-6,8-9H,7H2,1-4H3;1-8H3;1-2,4-5H,3H2.

What are the key properties of 4-bromo-5H-cyclopenta[c]pyridine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-cyclopenta[c]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

4-bromo-5H-cyclopenta[c]pyridine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-cyclopenta[c]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 693.11 g/mol, XLogP of 6.61, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-5H-cyclopenta[c]pyridine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-cyclopenta[c]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 159785993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).