2-ethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole

C21H25BN2O2 — CID 142719530

IUPAC2-ethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole
SMILESCCc1nc2ccccc2n1-c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C21H25BN2O2/c1-6-19-23-17-9-7-8-10-18(17)24(19)16-13-11-15(12-14-16)22-25-20(2,3)21(4,5)26-22/h7-14H,6H2,1-5H3
InChIKeyPCRSCYDISUTZTG-UHFFFAOYSA-N
MW348.26 g/mol
LogP3.89
Rot. Bonds3

About 2-ethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole

2-ethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole (PubChem CID 142719530) has the molecular formula C21H25BN2O2 and a molecular weight of 348.26 g/mol. Its IUPAC name is 2-ethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole.

Molecular Properties

Compound Name2-ethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole
PubChem CID142719530
Molecular FormulaC21H25BN2O2
Molecular Weight348.26 g/mol
Exact Mass348.20
IUPAC Name2-ethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole
SMILESCCc1nc2ccccc2n1-c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C21H25BN2O2/c1-6-19-23-17-9-7-8-10-18(17)24(19)16-13-11-15(12-14-16)22-25-20(2,3)21(4,5)26-22/h7-14H,6H2,1-5H3
InChIKeyPCRSCYDISUTZTG-UHFFFAOYSA-N
XLogP3.89
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.26
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[9,9-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-2-ethylbenzimidazole
CID 162768111
1-(3,5-difluorophenyl)-2-ethylbenzimidazole
CID 155179234
1-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole
CID 123164452
2-ethyl-1-propyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
CID 141417897
3,6-dibromophenanthrene;1-phenyl-2-[4-[6-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenanthren-3-yl]phenyl]benzimidazole;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole
CID 161262634
2,4-dimethyl-6-phenyl-1,3,5-triazine;methane;2-[4-[4-phenyl-6-[4-(1-pyridin-4-ylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-pyridin-4-ylbenzimidazole;1-pyridin-4-yl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole
CID 161484378
2-ethyl-1-[4-[10-(4-pyridin-3-ylphenyl)anthracen-9-yl]phenyl]benzimidazole
CID 153433793
2-ethyl-1-[4-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]phenyl]benzimidazole
CID 169071344
1-[4-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl]phenyl]-2-ethylbenzimidazole
CID 169070890
ethyl 2-[4-(2-ethylbenzimidazol-1-yl)phenyl]propanoate
CID 91163967
22-[4-(2-ethylbenzimidazol-1-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 121475087
5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyrido[3,2-b]indole
CID 142725070

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole?
The IUPAC name of 2-ethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole (CID 142719530) is 2-ethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole.
What is the SMILES notation for 2-ethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole?
The canonical SMILES for 2-ethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole is CCc1nc2ccccc2n1-c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of 2-ethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole?
The InChIKey is PCRSCYDISUTZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BN2O2/c1-6-19-23-17-9-7-8-10-18(17)24(19)16-13-11-15(12-14-16)22-25-20(2,3)21(4,5)26-22/h7-14H,6H2,1-5H3.
What are the key properties of 2-ethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole?
2-ethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole has a molecular weight of 348.26 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole is sourced from PubChem (CID 142719530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).