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

C19H25BN2O2 — CID 163845555

IUPAC1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]benzimidazole
SMILESCC1(C)OB(C2=CCC(n3cnc4ccccc43)CC2)OC1(C)C
InChIInChI=1S/C19H25BN2O2/c1-18(2)19(3,4)24-20(23-18)14-9-11-15(12-10-14)22-13-21-16-7-5-6-8-17(16)22/h5-9,13,15H,10-12H2,1-4H3
InChIKeyOPVBDPARRKZRIV-UHFFFAOYSA-N
MW324.23 g/mol
LogP4.32
Rot. Bonds2

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

1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]benzimidazole (PubChem CID 163845555) has the molecular formula C19H25BN2O2 and a molecular weight of 324.23 g/mol. Its IUPAC name is 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]benzimidazole.

Molecular Properties

Compound Name1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]benzimidazole
PubChem CID163845555
Molecular FormulaC19H25BN2O2
Molecular Weight324.23 g/mol
Exact Mass324.20
IUPAC Name1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]benzimidazole
SMILESCC1(C)OB(C2=CCC(n3cnc4ccccc43)CC2)OC1(C)C
InChIInChI=1S/C19H25BN2O2/c1-18(2)19(3,4)24-20(23-18)14-9-11-15(12-10-14)22-13-21-16-7-5-6-8-17(16)22/h5-9,13,15H,10-12H2,1-4H3
InChIKeyOPVBDPARRKZRIV-UHFFFAOYSA-N
XLogP4.32
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.23
LogP ≤ 54.32
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-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]benzimidazole?
The IUPAC name of 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]benzimidazole (CID 163845555) is 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]benzimidazole.
What is the SMILES notation for 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]benzimidazole?
The canonical SMILES for 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]benzimidazole is CC1(C)OB(C2=CCC(n3cnc4ccccc43)CC2)OC1(C)C.
What is the InChIKey of 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]benzimidazole?
The InChIKey is OPVBDPARRKZRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BN2O2/c1-18(2)19(3,4)24-20(23-18)14-9-11-15(12-10-14)22-13-21-16-7-5-6-8-17(16)22/h5-9,13,15H,10-12H2,1-4H3.
What are the key properties of 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]benzimidazole?
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]benzimidazole has a molecular weight of 324.23 g/mol, XLogP of 4.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]benzimidazole is sourced from PubChem (CID 163845555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).