[3-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]boronic acid

C27H22BNO2 — CID 123843821

IUPAC[3-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]boronic acid
SMILESCC1(C)c2ccccc2-c2ccc3c4ccccc4n(-c4cccc(B(O)O)c4)c3c21
InChIInChI=1S/C27H22BNO2/c1-27(2)23-12-5-3-10-19(23)21-14-15-22-20-11-4-6-13-24(20)29(26(22)25(21)27)18-9-7-8-17(16-18)28(30)31/h3-16,30-31H,1-2H3
InChIKeyWAQOPGZUZCQESG-UHFFFAOYSA-N
MW403.29 g/mol
LogP4.77
Rot. Bonds2

About [3-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]boronic acid

[3-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]boronic acid (PubChem CID 123843821) has the molecular formula C27H22BNO2 and a molecular weight of 403.29 g/mol. Its IUPAC name is [3-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]boronic acid.

Molecular Properties

Compound Name[3-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]boronic acid
PubChem CID123843821
Molecular FormulaC27H22BNO2
Molecular Weight403.29 g/mol
Exact Mass403.17
IUPAC Name[3-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]boronic acid
SMILESCC1(C)c2ccccc2-c2ccc3c4ccccc4n(-c4cccc(B(O)O)c4)c3c21
InChIInChI=1S/C27H22BNO2/c1-27(2)23-12-5-3-10-19(23)21-14-15-22-20-11-4-6-13-24(20)29(26(22)25(21)27)18-9-7-8-17(16-18)28(30)31/h3-16,30-31H,1-2H3
InChIKeyWAQOPGZUZCQESG-UHFFFAOYSA-N
XLogP4.77
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.29
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

12,12-dimethyl-11-[3-(4,5,6-trimethylpyrimidin-2-yl)phenyl]indeno[2,1-a]carbazole
CID 139516699
8-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-12,12-dimethyl-11-phenylindeno[2,1-a]carbazole
CID 130289398
12,12-dimethyl-8-(9-naphthalen-2-ylcarbazol-3-yl)-11-phenylindeno[2,1-a]carbazole
CID 121343398
11'-(9,9-dimethylfluoren-2-yl)spiro[fluorene-9,12'-indeno[2,1-a]carbazole]
CID 123926035
[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]boronic acid
CID 90219546
12,12-dimethyl-11-naphthalen-1-yl-8-[9-(3-phenylphenyl)carbazol-3-yl]indeno[2,1-a]carbazole
CID 121344070
11-[4-[2,6-bis[3-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]pyrimidin-4-yl]phenyl]-12,12-dimethylindeno[2,1-a]carbazole
CID 126630778
2-carbazol-9-yl-5-[2,5-dicyano-4-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]benzene-1,4-dicarbonitrile
CID 129290887
12,12-dimethyl-11-(1-phenylbenzimidazol-5-yl)indeno[2,1-a]carbazole
CID 118502264
11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12-dimethylindeno[2,1-a]carbazole
CID 58059187
2-[4-(12,12-dimethyl-11-phenylindeno[2,1-a]carbazol-2-yl)phenyl]-12,12-dimethyl-11-phenylindeno[2,1-a]carbazole
CID 67473689
3,3-dimethyl-16-(9-phenylcarbazol-1-yl)-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaene
CID 126718273

Frequently Asked Questions

What is the IUPAC name of [3-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]boronic acid?
The IUPAC name of [3-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]boronic acid (CID 123843821) is [3-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]boronic acid.
What is the SMILES notation for [3-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]boronic acid?
The canonical SMILES for [3-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]boronic acid is CC1(C)c2ccccc2-c2ccc3c4ccccc4n(-c4cccc(B(O)O)c4)c3c21.
What is the InChIKey of [3-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]boronic acid?
The InChIKey is WAQOPGZUZCQESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22BNO2/c1-27(2)23-12-5-3-10-19(23)21-14-15-22-20-11-4-6-13-24(20)29(26(22)25(21)27)18-9-7-8-17(16-18)28(30)31/h3-16,30-31H,1-2H3.
What are the key properties of [3-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]boronic acid?
[3-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]boronic acid has a molecular weight of 403.29 g/mol, XLogP of 4.77, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]boronic acid is sourced from PubChem (CID 123843821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).