bis(5-bromo-3-(cyclohexen-1-yl)-1-methylpyrrolo[2,3-b]pyridine);5-bromo-3-iodo-1-methylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1H-pyrrolo[2,3-b]pyridine;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C55H61BBr4I2N8O2 — CID 157160071

About bis(5-bromo-3-(cyclohexen-1-yl)-1-methylpyrrolo[2,3-b]pyridine);5-bromo-3-iodo-1-methylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1H-pyrrolo[2,3-b]pyridine;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

bis(5-bromo-3-(cyclohexen-1-yl)-1-methylpyrrolo[2,3-b]pyridine);5-bromo-3-iodo-1-methylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1H-pyrrolo[2,3-b]pyridine;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 157160071) has the molecular formula C55H61BBr4I2N8O2 and a molecular weight of 1450.38 g/mol. Its IUPAC name is bis(5-bromo-3-(cyclohexen-1-yl)-1-methylpyrrolo[2,3-b]pyridine);5-bromo-3-iodo-1-methylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1H-pyrrolo[2,3-b]pyridine;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: bis(5-bromo-3-(cyclohexen-1-yl)-1-methylpyrrolo[2,3-b]pyridine);5-bromo-3-iodo-1-methylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1H-pyrrolo[2,3-b]pyridine;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 157160071
• Molecular Formula: C55H61BBr4I2N8O2
• Molecular Weight: 1450.38 g/mol
• Exact Mass: 1445.98
• IUPAC Name: bis(5-bromo-3-(cyclohexen-1-yl)-1-methylpyrrolo[2,3-b]pyridine);5-bromo-3-iodo-1-methylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1H-pyrrolo[2,3-b]pyridine;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: Brc1cnc2[nH]cc(I)c2c1.CC1(C)OB(C2=CCCCC2)OC1(C)C.Cn1cc(C2=CCCCC2)c2cc(Br)cnc21.Cn1cc(C2=CCCCC2)c2cc(Br)cnc21.Cn1cc(I)c2cc(Br)cnc21
• InChI: InChI=1S/2C14H15BrN2.C12H21BO2.C8H6BrIN2.C7H4BrIN2/c2*1-17-9-13(10-5-3-2-4-6-10)12-7-11(15)8-16-14(12)17;1-11(2)12(3,4)15-13(14-11)10-8-6-5-7-9-10;1-12-4-7(10)6-2-5(9)3-11-8(6)12;8-4-1-5-6(9)3-11-7(5)10-2-4/h2*5,7-9H,2-4,6H2,1H3;8H,5-7,9H2,1-4H3;2-4H,1H3;1-3H,(H,10,11)
• InChIKey: AMGOXRODCZPOJF-UHFFFAOYSA-N
• XLogP: 17.58
• TPSA: 100.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1450.38
LogP ≤ 5	17.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(5-bromo-3-(cyclohexen-1-yl)-1-methylpyrrolo[2,3-b]pyridine);5-bromo-3-iodo-1-methylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1H-pyrrolo[2,3-b]pyridine;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The IUPAC name of bis(5-bromo-3-(cyclohexen-1-yl)-1-methylpyrrolo[2,3-b]pyridine);5-bromo-3-iodo-1-methylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1H-pyrrolo[2,3-b]pyridine;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 157160071) is bis(5-bromo-3-(cyclohexen-1-yl)-1-methylpyrrolo[2,3-b]pyridine);5-bromo-3-iodo-1-methylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1H-pyrrolo[2,3-b]pyridine;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

What is the SMILES notation for bis(5-bromo-3-(cyclohexen-1-yl)-1-methylpyrrolo[2,3-b]pyridine);5-bromo-3-iodo-1-methylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1H-pyrrolo[2,3-b]pyridine;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The canonical SMILES for bis(5-bromo-3-(cyclohexen-1-yl)-1-methylpyrrolo[2,3-b]pyridine);5-bromo-3-iodo-1-methylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1H-pyrrolo[2,3-b]pyridine;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is Brc1cnc2[nH]cc(I)c2c1.CC1(C)OB(C2=CCCCC2)OC1(C)C.Cn1cc(C2=CCCCC2)c2cc(Br)cnc21.Cn1cc(C2=CCCCC2)c2cc(Br)cnc21.Cn1cc(I)c2cc(Br)cnc21.

What is the InChIKey of bis(5-bromo-3-(cyclohexen-1-yl)-1-methylpyrrolo[2,3-b]pyridine);5-bromo-3-iodo-1-methylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1H-pyrrolo[2,3-b]pyridine;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The InChIKey is AMGOXRODCZPOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H15BrN2.C12H21BO2.C8H6BrIN2.C7H4BrIN2/c2*1-17-9-13(10-5-3-2-4-6-10)12-7-11(15)8-16-14(12)17;1-11(2)12(3,4)15-13(14-11)10-8-6-5-7-9-10;1-12-4-7(10)6-2-5(9)3-11-8(6)12;8-4-1-5-6(9)3-11-7(5)10-2-4/h2*5,7-9H,2-4,6H2,1H3;8H,5-7,9H2,1-4H3;2-4H,1H3;1-3H,(H,10,11).

What are the key properties of bis(5-bromo-3-(cyclohexen-1-yl)-1-methylpyrrolo[2,3-b]pyridine);5-bromo-3-iodo-1-methylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1H-pyrrolo[2,3-b]pyridine;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

bis(5-bromo-3-(cyclohexen-1-yl)-1-methylpyrrolo[2,3-b]pyridine);5-bromo-3-iodo-1-methylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1H-pyrrolo[2,3-b]pyridine;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 1450.38 g/mol, XLogP of 17.58, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for bis(5-bromo-3-(cyclohexen-1-yl)-1-methylpyrrolo[2,3-b]pyridine);5-bromo-3-iodo-1-methylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1H-pyrrolo[2,3-b]pyridine;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 157160071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).