2-(3-bromophenyl)-1-phenylbenzimidazole;1-phenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C56H62B3BrN4O6 — CID 158955243

IUPAC2-(3-bromophenyl)-1-phenylbenzimidazole;1-phenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESBrc1cccc(-c2nc3ccccc3n2-c2ccccc2)c1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cccc(-c3nc4ccccc4n3-c3ccccc3)c2)OC1(C)C
InChIInChI=1S/C25H25BN2O2.C19H13BrN2.C12H24B2O4/c1-24(2)25(3,4)30-26(29-24)19-12-10-11-18(17-19)23-27-21-15-8-9-16-22(21)28(23)20-13-6-5-7-14-20;20-15-8-6-7-14(13-15)19-21-17-11-4-5-12-18(17)22(19)16-9-2-1-3-10-16;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h5-17H,1-4H3;1-13H;1-8H3
InChIKeyJLXPIXWCUKOZQP-UHFFFAOYSA-N
MW999.47 g/mol
LogP12.70
Rot. Bonds6

About 2-(3-bromophenyl)-1-phenylbenzimidazole;1-phenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

2-(3-bromophenyl)-1-phenylbenzimidazole;1-phenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 158955243) has the molecular formula C56H62B3BrN4O6 and a molecular weight of 999.47 g/mol. Its IUPAC name is 2-(3-bromophenyl)-1-phenylbenzimidazole;1-phenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(3-bromophenyl)-1-phenylbenzimidazole;1-phenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
PubChem CID158955243
Molecular FormulaC56H62B3BrN4O6
Molecular Weight999.47 g/mol
Exact Mass998.41
IUPAC Name2-(3-bromophenyl)-1-phenylbenzimidazole;1-phenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESBrc1cccc(-c2nc3ccccc3n2-c2ccccc2)c1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cccc(-c3nc4ccccc4n3-c3ccccc3)c2)OC1(C)C
InChIInChI=1S/C25H25BN2O2.C19H13BrN2.C12H24B2O4/c1-24(2)25(3,4)30-26(29-24)19-12-10-11-18(17-19)23-27-21-15-8-9-16-22(21)28(23)20-13-6-5-7-14-20;20-15-8-6-7-14(13-15)19-21-17-11-4-5-12-18(17)22(19)16-9-2-1-3-10-16;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h5-17H,1-4H3;1-13H;1-8H3
InChIKeyJLXPIXWCUKOZQP-UHFFFAOYSA-N
XLogP12.70
TPSA91.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500999.47
LogP ≤ 512.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-(3-bromophenyl)-1-phenylbenzimidazole;1-phenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-1-phenylbenzimidazole;1-phenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The IUPAC name of 2-(3-bromophenyl)-1-phenylbenzimidazole;1-phenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 158955243) is 2-(3-bromophenyl)-1-phenylbenzimidazole;1-phenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(3-bromophenyl)-1-phenylbenzimidazole;1-phenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The canonical SMILES for 2-(3-bromophenyl)-1-phenylbenzimidazole;1-phenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is Brc1cccc(-c2nc3ccccc3n2-c2ccccc2)c1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cccc(-c3nc4ccccc4n3-c3ccccc3)c2)OC1(C)C.
What is the InChIKey of 2-(3-bromophenyl)-1-phenylbenzimidazole;1-phenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The InChIKey is JLXPIXWCUKOZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BN2O2.C19H13BrN2.C12H24B2O4/c1-24(2)25(3,4)30-26(29-24)19-12-10-11-18(17-19)23-27-21-15-8-9-16-22(21)28(23)20-13-6-5-7-14-20;20-15-8-6-7-14(13-15)19-21-17-11-4-5-12-18(17)22(19)16-9-2-1-3-10-16;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h5-17H,1-4H3;1-13H;1-8H3.
What are the key properties of 2-(3-bromophenyl)-1-phenylbenzimidazole;1-phenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
2-(3-bromophenyl)-1-phenylbenzimidazole;1-phenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 999.47 g/mol, XLogP of 12.70, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-1-phenylbenzimidazole;1-phenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 158955243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).