cyclohexyl(diphenyl)borane;5-phenyl-1-(3-propan-2-yloxypropyl)imidazole

C33H41BN2O — CID 67927620

IUPACcyclohexyl(diphenyl)borane;5-phenyl-1-(3-propan-2-yloxypropyl)imidazole
SMILESCC(C)OCCCn1cncc1-c1ccccc1.c1ccc(B(c2ccccc2)C2CCCCC2)cc1
InChIInChI=1S/C18H21B.C15H20N2O/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13(2)18-10-6-9-17-12-16-11-15(17)14-7-4-3-5-8-14/h1-2,4-7,10-13,18H,3,8-9,14-15H2;3-5,7-8,11-13H,6,9-10H2,1-2H3
InChIKeyPLKQYMSFANABSX-UHFFFAOYSA-N
MW492.52 g/mol
LogP7.00
Rot. Bonds9

About cyclohexyl(diphenyl)borane;5-phenyl-1-(3-propan-2-yloxypropyl)imidazole

cyclohexyl(diphenyl)borane;5-phenyl-1-(3-propan-2-yloxypropyl)imidazole (PubChem CID 67927620) has the molecular formula C33H41BN2O and a molecular weight of 492.52 g/mol. Its IUPAC name is cyclohexyl(diphenyl)borane;5-phenyl-1-(3-propan-2-yloxypropyl)imidazole.

Molecular Properties

Compound Namecyclohexyl(diphenyl)borane;5-phenyl-1-(3-propan-2-yloxypropyl)imidazole
PubChem CID67927620
Molecular FormulaC33H41BN2O
Molecular Weight492.52 g/mol
Exact Mass492.33
IUPAC Namecyclohexyl(diphenyl)borane;5-phenyl-1-(3-propan-2-yloxypropyl)imidazole
SMILESCC(C)OCCCn1cncc1-c1ccccc1.c1ccc(B(c2ccccc2)C2CCCCC2)cc1
InChIInChI=1S/C18H21B.C15H20N2O/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13(2)18-10-6-9-17-12-16-11-15(17)14-7-4-3-5-8-14/h1-2,4-7,10-13,18H,3,8-9,14-15H2;3-5,7-8,11-13H,6,9-10H2,1-2H3
InChIKeyPLKQYMSFANABSX-UHFFFAOYSA-N
XLogP7.00
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.52
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl(diphenyl)borane;5-phenyl-1-(3-propan-2-yloxypropyl)imidazole?
The IUPAC name of cyclohexyl(diphenyl)borane;5-phenyl-1-(3-propan-2-yloxypropyl)imidazole (CID 67927620) is cyclohexyl(diphenyl)borane;5-phenyl-1-(3-propan-2-yloxypropyl)imidazole.
What is the SMILES notation for cyclohexyl(diphenyl)borane;5-phenyl-1-(3-propan-2-yloxypropyl)imidazole?
The canonical SMILES for cyclohexyl(diphenyl)borane;5-phenyl-1-(3-propan-2-yloxypropyl)imidazole is CC(C)OCCCn1cncc1-c1ccccc1.c1ccc(B(c2ccccc2)C2CCCCC2)cc1.
What is the InChIKey of cyclohexyl(diphenyl)borane;5-phenyl-1-(3-propan-2-yloxypropyl)imidazole?
The InChIKey is PLKQYMSFANABSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21B.C15H20N2O/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13(2)18-10-6-9-17-12-16-11-15(17)14-7-4-3-5-8-14/h1-2,4-7,10-13,18H,3,8-9,14-15H2;3-5,7-8,11-13H,6,9-10H2,1-2H3.
What are the key properties of cyclohexyl(diphenyl)borane;5-phenyl-1-(3-propan-2-yloxypropyl)imidazole?
cyclohexyl(diphenyl)borane;5-phenyl-1-(3-propan-2-yloxypropyl)imidazole has a molecular weight of 492.52 g/mol, XLogP of 7.00, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl(diphenyl)borane;5-phenyl-1-(3-propan-2-yloxypropyl)imidazole is sourced from PubChem (CID 67927620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).