3-methyl-1-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-phenylimidazol-2-imine

C23H28BN3O2 — CID 144664518

IUPAC3-methyl-1-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-phenylimidazol-2-imine
SMILES[H]/N=c1/n(-c2cccc(B3OC(C)(C)C(C)(C)O3)c2C)cc(-c2ccccc2)n1C
InChIInChI=1S/C23H28BN3O2/c1-16-18(24-28-22(2,3)23(4,5)29-24)13-10-14-19(16)27-15-20(26(6)21(27)25)17-11-8-7-9-12-17/h7-15,25H,1-6H3/b25-21+
InChIKeyLERPULPJGWPODL-NJNXFGOHSA-N
MW389.31 g/mol
LogP3.57
Rot. Bonds3

About 3-methyl-1-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-phenylimidazol-2-imine

3-methyl-1-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-phenylimidazol-2-imine (PubChem CID 144664518) has the molecular formula C23H28BN3O2 and a molecular weight of 389.31 g/mol. Its IUPAC name is 3-methyl-1-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-phenylimidazol-2-imine.

Molecular Properties

Compound Name3-methyl-1-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-phenylimidazol-2-imine
PubChem CID144664518
Molecular FormulaC23H28BN3O2
Molecular Weight389.31 g/mol
Exact Mass389.23
IUPAC Name3-methyl-1-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-phenylimidazol-2-imine
SMILES[H]/N=c1/n(-c2cccc(B3OC(C)(C)C(C)(C)O3)c2C)cc(-c2ccccc2)n1C
InChIInChI=1S/C23H28BN3O2/c1-16-18(24-28-22(2,3)23(4,5)29-24)13-10-14-19(16)27-15-20(26(6)21(27)25)17-11-8-7-9-12-17/h7-15,25H,1-6H3/b25-21+
InChIKeyLERPULPJGWPODL-NJNXFGOHSA-N
XLogP3.57
TPSA52.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.31
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-phenylimidazol-2-imine?
The IUPAC name of 3-methyl-1-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-phenylimidazol-2-imine (CID 144664518) is 3-methyl-1-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-phenylimidazol-2-imine.
What is the SMILES notation for 3-methyl-1-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-phenylimidazol-2-imine?
The canonical SMILES for 3-methyl-1-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-phenylimidazol-2-imine is [H]/N=c1/n(-c2cccc(B3OC(C)(C)C(C)(C)O3)c2C)cc(-c2ccccc2)n1C.
What is the InChIKey of 3-methyl-1-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-phenylimidazol-2-imine?
The InChIKey is LERPULPJGWPODL-NJNXFGOHSA-N. The full InChI is InChI=1S/C23H28BN3O2/c1-16-18(24-28-22(2,3)23(4,5)29-24)13-10-14-19(16)27-15-20(26(6)21(27)25)17-11-8-7-9-12-17/h7-15,25H,1-6H3/b25-21+.
What are the key properties of 3-methyl-1-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-phenylimidazol-2-imine?
3-methyl-1-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-phenylimidazol-2-imine has a molecular weight of 389.31 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-phenylimidazol-2-imine is sourced from PubChem (CID 144664518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).