[3-[1-[4-(ethoxymethyl)-2,6-dimethylphenyl]imidazol-2-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane

C38H43BN2O — CID 140712823

IUPAC[3-[1-[4-(ethoxymethyl)-2,6-dimethylphenyl]imidazol-2-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane
SMILESCCOCc1cc(C)c(-n2ccnc2-c2cccc(B(c3c(C)cc(C)cc3C)c3c(C)cc(C)cc3C)c2)c(C)c1
InChIInChI=1S/C38H43BN2O/c1-10-42-23-32-20-30(8)37(31(9)21-32)41-15-14-40-38(41)33-12-11-13-34(22-33)39(35-26(4)16-24(2)17-27(35)5)36-28(6)18-25(3)19-29(36)7/h11-22H,10,23H2,1-9H3
InChIKeyPGBGJZRMOCLQDY-UHFFFAOYSA-N
MW554.59 g/mol
LogP7.06
Rot. Bonds8

About [3-[1-[4-(ethoxymethyl)-2,6-dimethylphenyl]imidazol-2-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane

[3-[1-[4-(ethoxymethyl)-2,6-dimethylphenyl]imidazol-2-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane (PubChem CID 140712823) has the molecular formula C38H43BN2O and a molecular weight of 554.59 g/mol. Its IUPAC name is [3-[1-[4-(ethoxymethyl)-2,6-dimethylphenyl]imidazol-2-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane.

Molecular Properties

Compound Name[3-[1-[4-(ethoxymethyl)-2,6-dimethylphenyl]imidazol-2-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane
PubChem CID140712823
Molecular FormulaC38H43BN2O
Molecular Weight554.59 g/mol
Exact Mass554.35
IUPAC Name[3-[1-[4-(ethoxymethyl)-2,6-dimethylphenyl]imidazol-2-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane
SMILESCCOCc1cc(C)c(-n2ccnc2-c2cccc(B(c3c(C)cc(C)cc3C)c3c(C)cc(C)cc3C)c2)c(C)c1
InChIInChI=1S/C38H43BN2O/c1-10-42-23-32-20-30(8)37(31(9)21-32)41-15-14-40-38(41)33-12-11-13-34(22-33)39(35-26(4)16-24(2)17-27(35)5)36-28(6)18-25(3)19-29(36)7/h11-22H,10,23H2,1-9H3
InChIKeyPGBGJZRMOCLQDY-UHFFFAOYSA-N
XLogP7.06
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.59
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-(1-phenylimidazol-2-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane
CID 140712995
1-(2,6-dimethylphenyl)-2-[4-[[3-[[3-[1-(2,6-dimethylphenyl)imidazol-2-yl]phenoxy]methyl]-5-[[4-[1-(2,6-dimethylphenyl)imidazol-2-yl]phenoxy]methyl]phenyl]methoxy]phenyl]imidazole
CID 58059176
1-(4-butyl-2,6-dimethylphenyl)-2-phenylimidazole;ethane;2-methylpropane
CID 144549338
[3-[2-(2-methylphenyl)-1,2,4-triazol-3-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane
CID 140712954
3-[1-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]imidazol-2-yl]pyridine
CID 140811429
2-[2-(2-methylbutan-2-yl)phenyl]-1-(2,4,6-trimethylphenyl)imidazole
CID 143943961
ethyl N-[4-[2-(3-hydroxyphenyl)imidazol-1-yl]phenyl]carbamate
CID 70718477
2-(1H-imidazol-2-yl)-1-(2,4,6-trimethylphenyl)imidazole
CID 140703360
1-[2-methyl-6-(trideuteriomethyl)phenyl]-2-phenylimidazole
CID 158537931
1-(2,6-ditert-butyl-4-methylphenyl)-2-phenylimidazole
CID 140703322
1-[4-cyclopentyl-2,6-di(propan-2-yl)phenyl]-2-[3-[[3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]methoxymethyl]phenyl]imidazole
CID 140723590
2-(2,3-dimethyl-1-benzothiophen-7-yl)-1-(2,4,6-trimethylphenyl)imidazole
CID 159306749

Frequently Asked Questions

What is the IUPAC name of [3-[1-[4-(ethoxymethyl)-2,6-dimethylphenyl]imidazol-2-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane?
The IUPAC name of [3-[1-[4-(ethoxymethyl)-2,6-dimethylphenyl]imidazol-2-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane (CID 140712823) is [3-[1-[4-(ethoxymethyl)-2,6-dimethylphenyl]imidazol-2-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane.
What is the SMILES notation for [3-[1-[4-(ethoxymethyl)-2,6-dimethylphenyl]imidazol-2-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane?
The canonical SMILES for [3-[1-[4-(ethoxymethyl)-2,6-dimethylphenyl]imidazol-2-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane is CCOCc1cc(C)c(-n2ccnc2-c2cccc(B(c3c(C)cc(C)cc3C)c3c(C)cc(C)cc3C)c2)c(C)c1.
What is the InChIKey of [3-[1-[4-(ethoxymethyl)-2,6-dimethylphenyl]imidazol-2-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane?
The InChIKey is PGBGJZRMOCLQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43BN2O/c1-10-42-23-32-20-30(8)37(31(9)21-32)41-15-14-40-38(41)33-12-11-13-34(22-33)39(35-26(4)16-24(2)17-27(35)5)36-28(6)18-25(3)19-29(36)7/h11-22H,10,23H2,1-9H3.
What are the key properties of [3-[1-[4-(ethoxymethyl)-2,6-dimethylphenyl]imidazol-2-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane?
[3-[1-[4-(ethoxymethyl)-2,6-dimethylphenyl]imidazol-2-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane has a molecular weight of 554.59 g/mol, XLogP of 7.06, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-[4-(ethoxymethyl)-2,6-dimethylphenyl]imidazol-2-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane is sourced from PubChem (CID 140712823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).