4-bromo-9-methylcarbazole;9-methyl-4-(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

C44H56B3BrN2O6 — CID 158986043

IUPAC4-bromo-9-methylcarbazole;9-methyl-4-(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
SMILESCC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cn1c2ccccc2c2c(B3OC(C)(C)C(C)(C)O3)cccc21.Cn1c2ccccc2c2c(Br)cccc21
InChIInChI=1S/C19H22BNO2.C13H10BrN.C12H24B2O4/c1-18(2)19(3,4)23-20(22-18)14-10-8-12-16-17(14)13-9-6-7-11-15(13)21(16)5;1-15-11-7-3-2-5-9(11)13-10(14)6-4-8-12(13)15;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h6-12H,1-5H3;2-8H,1H3;1-8H3
InChIKeyJPOSZAYERVYMMZ-UHFFFAOYSA-N
MW821.28 g/mol
LogP9.97
Rot. Bonds2

About 4-bromo-9-methylcarbazole;9-methyl-4-(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

4-bromo-9-methylcarbazole;9-methyl-4-(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 158986043) has the molecular formula C44H56B3BrN2O6 and a molecular weight of 821.28 g/mol. Its IUPAC name is 4-bromo-9-methylcarbazole;9-methyl-4-(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 Name4-bromo-9-methylcarbazole;9-methyl-4-(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 CID158986043
Molecular FormulaC44H56B3BrN2O6
Molecular Weight821.28 g/mol
Exact Mass820.36
IUPAC Name4-bromo-9-methylcarbazole;9-methyl-4-(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
SMILESCC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cn1c2ccccc2c2c(B3OC(C)(C)C(C)(C)O3)cccc21.Cn1c2ccccc2c2c(Br)cccc21
InChIInChI=1S/C19H22BNO2.C13H10BrN.C12H24B2O4/c1-18(2)19(3,4)23-20(22-18)14-10-8-12-16-17(14)13-9-6-7-11-15(13)21(16)5;1-15-11-7-3-2-5-9(11)13-10(14)6-4-8-12(13)15;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h6-12H,1-5H3;2-8H,1H3;1-8H3
InChIKeyJPOSZAYERVYMMZ-UHFFFAOYSA-N
XLogP9.97
TPSA65.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.28
LogP ≤ 59.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-bromo-9-methylcarbazole;9-methyl-4-(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 with MolForge

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Related Compounds

4-bromo-1-ethyl-6-fluoroindole;4-bromo-6-fluoro-1H-indene;1-ethyl-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,1,1-trifluoro-2-iodoethane
CID 157397912
N-[3-bromo-2-(bromomethyl)phenyl]-2,2,2-trifluoroacetamide;3-bromo-2-methylaniline;4-bromo-2-(trifluoromethyl)-1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)-1H-indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 159085296
9-(6-Bromo-hexyl)-3,6-bis-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-9h-carbazole
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9,9'-Dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9h,9'h-2,2'-bicarbazole
CID 134693621
9-[(E)-2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-9H-carbazole
CID 139082734
CID 168340020
CID 168340020
N-[4-[4-[4-(6,9-diphenylcarbazol-3-yl)-N-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]anilino]phenyl]phenyl]-N-[4-(6,9-diphenylcarbazol-3-yl)phenyl]-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 58113384
9-Ethyl-3-[9-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-3-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 58323989
9-Decyl-3-[9-decyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-3-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 58609307
9-Methyl-3-[9-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-3-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 58620849
9-[3-[3,5-Bis[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]phenyl]propyl]carbazole
CID 67539927
9-[3-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]-1-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexa-2,4-dien-1-yl]carbazole
CID 89232618

Frequently Asked Questions

What is the IUPAC name of 4-bromo-9-methylcarbazole;9-methyl-4-(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 4-bromo-9-methylcarbazole;9-methyl-4-(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 158986043) is 4-bromo-9-methylcarbazole;9-methyl-4-(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 4-bromo-9-methylcarbazole;9-methyl-4-(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 4-bromo-9-methylcarbazole;9-methyl-4-(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 CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cn1c2ccccc2c2c(B3OC(C)(C)C(C)(C)O3)cccc21.Cn1c2ccccc2c2c(Br)cccc21.
What is the InChIKey of 4-bromo-9-methylcarbazole;9-methyl-4-(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 JPOSZAYERVYMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BNO2.C13H10BrN.C12H24B2O4/c1-18(2)19(3,4)23-20(22-18)14-10-8-12-16-17(14)13-9-6-7-11-15(13)21(16)5;1-15-11-7-3-2-5-9(11)13-10(14)6-4-8-12(13)15;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h6-12H,1-5H3;2-8H,1H3;1-8H3.
What are the key properties of 4-bromo-9-methylcarbazole;9-methyl-4-(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?
4-bromo-9-methylcarbazole;9-methyl-4-(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 821.28 g/mol, XLogP of 9.97, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-9-methylcarbazole;9-methyl-4-(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 158986043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).