[3-[3-(6-bromo-9-phenylcarbazol-2-yl)propyl]-6-(9-phenylcarbazol-3-yl)dibenzofuran-4-yl]boronic acid

C51H36BBrN2O3 — CID 147931454

IUPAC[3-[3-(6-bromo-9-phenylcarbazol-2-yl)propyl]-6-(9-phenylcarbazol-3-yl)dibenzofuran-4-yl]boronic acid
SMILESOB(O)c1c(CCCc2ccc3c4cc(Br)ccc4n(-c4ccccc4)c3c2)ccc2c1oc1c(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cccc12
InChIInChI=1S/C51H36BBrN2O3/c53-35-24-28-47-44(31-35)40-25-21-32(29-48(40)55(47)37-15-5-2-6-16-37)11-9-12-33-22-26-42-41-19-10-18-38(50(41)58-51(42)49(33)52(56)57)34-23-27-46-43(30-34)39-17-7-8-20-45(39)54(46)36-13-3-1-4-14-36/h1-8,10,13-31,56-57H,9,11-12H2
InChIKeyIJYKLETZPVAIPU-UHFFFAOYSA-N
MW815.58 g/mol
LogP12.06
Rot. Bonds8

About [3-[3-(6-bromo-9-phenylcarbazol-2-yl)propyl]-6-(9-phenylcarbazol-3-yl)dibenzofuran-4-yl]boronic acid

[3-[3-(6-bromo-9-phenylcarbazol-2-yl)propyl]-6-(9-phenylcarbazol-3-yl)dibenzofuran-4-yl]boronic acid (PubChem CID 147931454) has the molecular formula C51H36BBrN2O3 and a molecular weight of 815.58 g/mol. Its IUPAC name is [3-[3-(6-bromo-9-phenylcarbazol-2-yl)propyl]-6-(9-phenylcarbazol-3-yl)dibenzofuran-4-yl]boronic acid.

Molecular Properties

Compound Name[3-[3-(6-bromo-9-phenylcarbazol-2-yl)propyl]-6-(9-phenylcarbazol-3-yl)dibenzofuran-4-yl]boronic acid
PubChem CID147931454
Molecular FormulaC51H36BBrN2O3
Molecular Weight815.58 g/mol
Exact Mass814.20
IUPAC Name[3-[3-(6-bromo-9-phenylcarbazol-2-yl)propyl]-6-(9-phenylcarbazol-3-yl)dibenzofuran-4-yl]boronic acid
SMILESOB(O)c1c(CCCc2ccc3c4cc(Br)ccc4n(-c4ccccc4)c3c2)ccc2c1oc1c(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cccc12
InChIInChI=1S/C51H36BBrN2O3/c53-35-24-28-47-44(31-35)40-25-21-32(29-48(40)55(47)37-15-5-2-6-16-37)11-9-12-33-22-26-42-41-19-10-18-38(50(41)58-51(42)49(33)52(56)57)34-23-27-46-43(30-34)39-17-7-8-20-45(39)54(46)36-13-3-1-4-14-36/h1-8,10,13-31,56-57H,9,11-12H2
InChIKeyIJYKLETZPVAIPU-UHFFFAOYSA-N
XLogP12.06
TPSA63.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.58
LogP ≤ 512.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-6-dibenzofuran-4-yl-9-phenylcarbazole
CID 90089515
3-dibenzofuran-4-yl-9-(9-phenylcarbazol-3-yl)carbazole
CID 170132775
2-dibenzofuran-4-yl-5,7-diphenylindolo[2,3-b]carbazole;5-(4-dibenzofuran-4-ylphenyl)-7-phenylindolo[2,3-b]carbazole;5,7-diphenyl-2-(9-phenylcarbazol-3-yl)indolo[2,3-b]carbazole
CID 160885475
3-dibenzofuran-4-yl-9-(3-dibenzofuran-4-ylphenyl)-6-(9-phenylcarbazol-3-yl)carbazole
CID 121449361
N,N-diphenyl-4-[6-(9-phenylcarbazol-3-yl)dibenzofuran-4-yl]aniline
CID 90125795
3-bromo-9-phenyl-6-[3-(9-phenylcarbazol-3-yl)phenyl]carbazole
CID 141339082
9-[4-(4-bromophenyl)phenyl]-3,6-di(dibenzofuran-4-yl)carbazole
CID 58536218
9-phenyl-3-[3-(6-phenyldibenzofuran-4-yl)-5-(3-phenylphenyl)phenyl]carbazole;9-phenyl-3-[3-(6-phenyldibenzofuran-4-yl)-5-(4-phenylphenyl)phenyl]carbazole
CID 159217991
9-(4-methylphenyl)-2-(6-phenyldibenzofuran-4-yl)carbazole
CID 118509061
4-(4-bromophenyl)dibenzofuran;3-[9-(4-dibenzofuran-4-ylphenyl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 158714965
3-dibenzofuran-4-yl-9-(2-dibenzofuran-4-ylphenyl)-6-(9-phenylcarbazol-3-yl)carbazole
CID 177209647
3-bromo-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole;dibenzothiophen-4-ylboronic acid;3-dibenzothiophen-4-yl-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole
CID 160899446

Frequently Asked Questions

What is the IUPAC name of [3-[3-(6-bromo-9-phenylcarbazol-2-yl)propyl]-6-(9-phenylcarbazol-3-yl)dibenzofuran-4-yl]boronic acid?
The IUPAC name of [3-[3-(6-bromo-9-phenylcarbazol-2-yl)propyl]-6-(9-phenylcarbazol-3-yl)dibenzofuran-4-yl]boronic acid (CID 147931454) is [3-[3-(6-bromo-9-phenylcarbazol-2-yl)propyl]-6-(9-phenylcarbazol-3-yl)dibenzofuran-4-yl]boronic acid.
What is the SMILES notation for [3-[3-(6-bromo-9-phenylcarbazol-2-yl)propyl]-6-(9-phenylcarbazol-3-yl)dibenzofuran-4-yl]boronic acid?
The canonical SMILES for [3-[3-(6-bromo-9-phenylcarbazol-2-yl)propyl]-6-(9-phenylcarbazol-3-yl)dibenzofuran-4-yl]boronic acid is OB(O)c1c(CCCc2ccc3c4cc(Br)ccc4n(-c4ccccc4)c3c2)ccc2c1oc1c(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cccc12.
What is the InChIKey of [3-[3-(6-bromo-9-phenylcarbazol-2-yl)propyl]-6-(9-phenylcarbazol-3-yl)dibenzofuran-4-yl]boronic acid?
The InChIKey is IJYKLETZPVAIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H36BBrN2O3/c53-35-24-28-47-44(31-35)40-25-21-32(29-48(40)55(47)37-15-5-2-6-16-37)11-9-12-33-22-26-42-41-19-10-18-38(50(41)58-51(42)49(33)52(56)57)34-23-27-46-43(30-34)39-17-7-8-20-45(39)54(46)36-13-3-1-4-14-36/h1-8,10,13-31,56-57H,9,11-12H2.
What are the key properties of [3-[3-(6-bromo-9-phenylcarbazol-2-yl)propyl]-6-(9-phenylcarbazol-3-yl)dibenzofuran-4-yl]boronic acid?
[3-[3-(6-bromo-9-phenylcarbazol-2-yl)propyl]-6-(9-phenylcarbazol-3-yl)dibenzofuran-4-yl]boronic acid has a molecular weight of 815.58 g/mol, XLogP of 12.06, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(6-bromo-9-phenylcarbazol-2-yl)propyl]-6-(9-phenylcarbazol-3-yl)dibenzofuran-4-yl]boronic acid is sourced from PubChem (CID 147931454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).