4-bromobenzonitrile;4-(9-phenylcarbazol-3-yl)benzonitrile;(9-phenylcarbazol-3-yl)boronic acid

C50H34BBrN4O2 — CID 157177412

IUPAC4-bromobenzonitrile;4-(9-phenylcarbazol-3-yl)benzonitrile;(9-phenylcarbazol-3-yl)boronic acid
SMILESN#Cc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)cc1.N#Cc1ccc(Br)cc1.OB(O)c1ccc2c(c1)c1ccccc1n2-c1ccccc1
InChIInChI=1S/C25H16N2.C18H14BNO2.C7H4BrN/c26-17-18-10-12-19(13-11-18)20-14-15-25-23(16-20)22-8-4-5-9-24(22)27(25)21-6-2-1-3-7-21;21-19(22)13-10-11-18-16(12-13)15-8-4-5-9-17(15)20(18)14-6-2-1-3-7-14;8-7-3-1-6(5-9)2-4-7/h1-16H;1-12,21-22H;1-4H
InChIKeyAOEDWKOPRPFSGD-UHFFFAOYSA-N
MW813.56 g/mol
LogP11.11
Rot. Bonds4

About 4-bromobenzonitrile;4-(9-phenylcarbazol-3-yl)benzonitrile;(9-phenylcarbazol-3-yl)boronic acid

4-bromobenzonitrile;4-(9-phenylcarbazol-3-yl)benzonitrile;(9-phenylcarbazol-3-yl)boronic acid (PubChem CID 157177412) has the molecular formula C50H34BBrN4O2 and a molecular weight of 813.56 g/mol. Its IUPAC name is 4-bromobenzonitrile;4-(9-phenylcarbazol-3-yl)benzonitrile;(9-phenylcarbazol-3-yl)boronic acid.

Molecular Properties

Compound Name4-bromobenzonitrile;4-(9-phenylcarbazol-3-yl)benzonitrile;(9-phenylcarbazol-3-yl)boronic acid
PubChem CID157177412
Molecular FormulaC50H34BBrN4O2
Molecular Weight813.56 g/mol
Exact Mass812.20
IUPAC Name4-bromobenzonitrile;4-(9-phenylcarbazol-3-yl)benzonitrile;(9-phenylcarbazol-3-yl)boronic acid
SMILESN#Cc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)cc1.N#Cc1ccc(Br)cc1.OB(O)c1ccc2c(c1)c1ccccc1n2-c1ccccc1
InChIInChI=1S/C25H16N2.C18H14BNO2.C7H4BrN/c26-17-18-10-12-19(13-11-18)20-14-15-25-23(16-20)22-8-4-5-9-24(22)27(25)21-6-2-1-3-7-21;21-19(22)13-10-11-18-16(12-13)15-8-4-5-9-17(15)20(18)14-6-2-1-3-7-14;8-7-3-1-6(5-9)2-4-7/h1-16H;1-12,21-22H;1-4H
InChIKeyAOEDWKOPRPFSGD-UHFFFAOYSA-N
XLogP11.11
TPSA97.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.56
LogP ≤ 511.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-bromobenzonitrile;4-(9-phenylcarbazol-3-yl)benzonitrile;(9-phenylcarbazol-3-yl)boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-[3-[9-(4-phenylphenyl)carbazol-3-yl]carbazol-9-yl]phenyl]benzonitrile
CID 129065173
N-(4-bromophenyl)-4-naphthalen-2-yl-N-(4-naphthalen-2-ylphenyl)aniline;4-naphthalen-2-yl-N-(4-naphthalen-2-ylphenyl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline;(9-phenylcarbazol-3-yl)boronic acid;uranium
CID 162231058
3-[4-(6,9-diphenylcarbazol-3-yl)phenyl]-6,9-diphenylcarbazole;9-phenyl-6-[4-(9-phenylcarbazol-3-yl)phenyl]carbazole-3-carbonitrile
CID 159170044
4-[4-[3-[9-(3-phenylphenyl)carbazol-3-yl]carbazol-9-yl]phenyl]benzonitrile
CID 126747004
6-(4-carbazol-9-ylphenyl)-9-phenylcarbazole-2-carbonitrile
CID 126690271
(6,9-diphenylcarbazol-2-yl)boronic acid
CID 86770794
4-[4-[2-[9-(4-cyanophenyl)carbazol-3-yl]carbazol-9-yl]phenyl]benzonitrile
CID 153301946
[8-(9-phenylcarbazol-3-yl)dibenzofuran-2-yl]boronic acid
CID 70661114
4-[4-[3,6-bis(4-phenylphenyl)carbazol-9-yl]phenyl]benzonitrile
CID 118632433
3-bromo-9-(4-bromophenyl)-6-(9-phenylcarbazol-3-yl)carbazole
CID 90347872
4-[2,4,6-tri(carbazol-9-yl)-3,5-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzonitrile
CID 155138603
N-(4-bromophenyl)-N-phenyl-4-(9-phenylcarbazol-3-yl)aniline
CID 66584191

Frequently Asked Questions

What is the IUPAC name of 4-bromobenzonitrile;4-(9-phenylcarbazol-3-yl)benzonitrile;(9-phenylcarbazol-3-yl)boronic acid?
The IUPAC name of 4-bromobenzonitrile;4-(9-phenylcarbazol-3-yl)benzonitrile;(9-phenylcarbazol-3-yl)boronic acid (CID 157177412) is 4-bromobenzonitrile;4-(9-phenylcarbazol-3-yl)benzonitrile;(9-phenylcarbazol-3-yl)boronic acid.
What is the SMILES notation for 4-bromobenzonitrile;4-(9-phenylcarbazol-3-yl)benzonitrile;(9-phenylcarbazol-3-yl)boronic acid?
The canonical SMILES for 4-bromobenzonitrile;4-(9-phenylcarbazol-3-yl)benzonitrile;(9-phenylcarbazol-3-yl)boronic acid is N#Cc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)cc1.N#Cc1ccc(Br)cc1.OB(O)c1ccc2c(c1)c1ccccc1n2-c1ccccc1.
What is the InChIKey of 4-bromobenzonitrile;4-(9-phenylcarbazol-3-yl)benzonitrile;(9-phenylcarbazol-3-yl)boronic acid?
The InChIKey is AOEDWKOPRPFSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16N2.C18H14BNO2.C7H4BrN/c26-17-18-10-12-19(13-11-18)20-14-15-25-23(16-20)22-8-4-5-9-24(22)27(25)21-6-2-1-3-7-21;21-19(22)13-10-11-18-16(12-13)15-8-4-5-9-17(15)20(18)14-6-2-1-3-7-14;8-7-3-1-6(5-9)2-4-7/h1-16H;1-12,21-22H;1-4H.
What are the key properties of 4-bromobenzonitrile;4-(9-phenylcarbazol-3-yl)benzonitrile;(9-phenylcarbazol-3-yl)boronic acid?
4-bromobenzonitrile;4-(9-phenylcarbazol-3-yl)benzonitrile;(9-phenylcarbazol-3-yl)boronic acid has a molecular weight of 813.56 g/mol, XLogP of 11.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromobenzonitrile;4-(9-phenylcarbazol-3-yl)benzonitrile;(9-phenylcarbazol-3-yl)boronic acid is sourced from PubChem (CID 157177412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).