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

C25H25BN2O2 — CID 59629070

IUPAC1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole
SMILESCC1(C)OB(c2ccc(-c3nc4ccccc4n3-c3ccccc3)cc2)OC1(C)C
InChIInChI=1S/C25H25BN2O2/c1-24(2)25(3,4)30-26(29-24)19-16-14-18(15-17-19)23-27-21-12-8-9-13-22(21)28(23)20-10-6-5-7-11-20/h5-17H,1-4H3
InChIKeyPEYQCEFPKMIOFP-UHFFFAOYSA-N
MW396.30 g/mol
LogP4.99
Rot. Bonds3

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

1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole (PubChem CID 59629070) has the molecular formula C25H25BN2O2 and a molecular weight of 396.30 g/mol. Its IUPAC name is 1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole.

Molecular Properties

Compound Name1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole
PubChem CID59629070
Molecular FormulaC25H25BN2O2
Molecular Weight396.30 g/mol
Exact Mass396.20
IUPAC Name1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole
SMILESCC1(C)OB(c2ccc(-c3nc4ccccc4n3-c3ccccc3)cc2)OC1(C)C
InChIInChI=1S/C25H25BN2O2/c1-24(2)25(3,4)30-26(29-24)19-16-14-18(15-17-19)23-27-21-12-8-9-13-22(21)28(23)20-10-6-5-7-11-20/h5-17H,1-4H3
InChIKeyPEYQCEFPKMIOFP-UHFFFAOYSA-N
XLogP4.99
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.30
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole?
The IUPAC name of 1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole (CID 59629070) is 1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole.
What is the SMILES notation for 1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole?
The canonical SMILES for 1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole is CC1(C)OB(c2ccc(-c3nc4ccccc4n3-c3ccccc3)cc2)OC1(C)C.
What is the InChIKey of 1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole?
The InChIKey is PEYQCEFPKMIOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BN2O2/c1-24(2)25(3,4)30-26(29-24)19-16-14-18(15-17-19)23-27-21-12-8-9-13-22(21)28(23)20-10-6-5-7-11-20/h5-17H,1-4H3.
What are the key properties of 1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole?
1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole has a molecular weight of 396.30 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole is sourced from PubChem (CID 59629070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).