2-bromo-9H-carbazole;2-bromo-9-methylcarbazole;ethane;iodomethane;9-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C69H103B3Br2IN3O6 — CID 158452645

About 2-bromo-9H-carbazole;2-bromo-9-methylcarbazole;ethane;iodomethane;9-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

2-bromo-9H-carbazole;2-bromo-9-methylcarbazole;ethane;iodomethane;9-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 158452645) has the molecular formula C69H103B3Br2IN3O6 and a molecular weight of 1389.75 g/mol. Its IUPAC name is 2-bromo-9H-carbazole;2-bromo-9-methylcarbazole;ethane;iodomethane;9-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;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: 2-bromo-9H-carbazole;2-bromo-9-methylcarbazole;ethane;iodomethane;9-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 158452645
• Molecular Formula: C69H103B3Br2IN3O6
• Molecular Weight: 1389.75 g/mol
• Exact Mass: 1387.55
• IUPAC Name: 2-bromo-9H-carbazole;2-bromo-9-methylcarbazole;ethane;iodomethane;9-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: Brc1ccc2c(c1)[nH]c1ccccc12.CC.CC.CC.CC.CC.CC.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CI.Cn1c2ccccc2c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.Cn1c2ccccc2c2ccc(Br)cc21
• InChI: InChI=1S/C19H22BNO2.C13H10BrN.C12H24B2O4.C12H8BrN.6C2H6.CH3I/c1-18(2)19(3,4)23-20(22-18)13-10-11-15-14-8-6-7-9-16(14)21(5)17(15)12-13;1-15-12-5-3-2-4-10(12)11-7-6-9(14)8-13(11)15;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;13-8-5-6-10-9-3-1-2-4-11(9)14-12(10)7-8;7*1-2/h6-12H,1-5H3;2-8H,1H3;1-8H3;1-7,14H;6*1-2H3;1H3
• InChIKey: HEEMRUQNRXXJOZ-UHFFFAOYSA-N
• XLogP: 21.27
• TPSA: 81.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1389.75
LogP ≤ 5	21.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-bromo-9H-carbazole;2-bromo-9-methylcarbazole;ethane;iodomethane;9-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;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 2-bromo-9H-carbazole;2-bromo-9-methylcarbazole;ethane;iodomethane;9-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 158452645) is 2-bromo-9H-carbazole;2-bromo-9-methylcarbazole;ethane;iodomethane;9-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;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 2-bromo-9H-carbazole;2-bromo-9-methylcarbazole;ethane;iodomethane;9-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;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 2-bromo-9H-carbazole;2-bromo-9-methylcarbazole;ethane;iodomethane;9-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is Brc1ccc2c(c1)[nH]c1ccccc12.CC.CC.CC.CC.CC.CC.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CI.Cn1c2ccccc2c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.Cn1c2ccccc2c2ccc(Br)cc21.

What is the InChIKey of 2-bromo-9H-carbazole;2-bromo-9-methylcarbazole;ethane;iodomethane;9-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is HEEMRUQNRXXJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BNO2.C13H10BrN.C12H24B2O4.C12H8BrN.6C2H6.CH3I/c1-18(2)19(3,4)23-20(22-18)13-10-11-15-14-8-6-7-9-16(14)21(5)17(15)12-13;1-15-12-5-3-2-4-10(12)11-7-6-9(14)8-13(11)15;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;13-8-5-6-10-9-3-1-2-4-11(9)14-12(10)7-8;7*1-2/h6-12H,1-5H3;2-8H,1H3;1-8H3;1-7,14H;6*1-2H3;1H3.

What are the key properties of 2-bromo-9H-carbazole;2-bromo-9-methylcarbazole;ethane;iodomethane;9-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

2-bromo-9H-carbazole;2-bromo-9-methylcarbazole;ethane;iodomethane;9-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;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 1389.75 g/mol, XLogP of 21.27, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-9H-carbazole;2-bromo-9-methylcarbazole;ethane;iodomethane;9-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;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 158452645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).