bis(4-butylsulfanylphenyl)-cyclohexylborane;5-methyl-1-(3-propan-2-yloxypropyl)imidazole

C36H55BN2OS2 — CID 67927158

IUPACbis(4-butylsulfanylphenyl)-cyclohexylborane;5-methyl-1-(3-propan-2-yloxypropyl)imidazole
SMILESCCCCSc1ccc(B(c2ccc(SCCCC)cc2)C2CCCCC2)cc1.Cc1cncn1CCCOC(C)C
InChIInChI=1S/C26H37BS2.C10H18N2O/c1-3-5-20-28-25-16-12-23(13-17-25)27(22-10-8-7-9-11-22)24-14-18-26(19-15-24)29-21-6-4-2;1-9(2)13-6-4-5-12-8-11-7-10(12)3/h12-19,22H,3-11,20-21H2,1-2H3;7-9H,4-6H2,1-3H3
InChIKeyBLGIQNPZWQXMRF-UHFFFAOYSA-N
MW606.80 g/mol
LogP9.42
Rot. Bonds16

About bis(4-butylsulfanylphenyl)-cyclohexylborane;5-methyl-1-(3-propan-2-yloxypropyl)imidazole

bis(4-butylsulfanylphenyl)-cyclohexylborane;5-methyl-1-(3-propan-2-yloxypropyl)imidazole (PubChem CID 67927158) has the molecular formula C36H55BN2OS2 and a molecular weight of 606.80 g/mol. Its IUPAC name is bis(4-butylsulfanylphenyl)-cyclohexylborane;5-methyl-1-(3-propan-2-yloxypropyl)imidazole.

Molecular Properties

Compound Namebis(4-butylsulfanylphenyl)-cyclohexylborane;5-methyl-1-(3-propan-2-yloxypropyl)imidazole
PubChem CID67927158
Molecular FormulaC36H55BN2OS2
Molecular Weight606.80 g/mol
Exact Mass606.38
IUPAC Namebis(4-butylsulfanylphenyl)-cyclohexylborane;5-methyl-1-(3-propan-2-yloxypropyl)imidazole
SMILESCCCCSc1ccc(B(c2ccc(SCCCC)cc2)C2CCCCC2)cc1.Cc1cncn1CCCOC(C)C
InChIInChI=1S/C26H37BS2.C10H18N2O/c1-3-5-20-28-25-16-12-23(13-17-25)27(22-10-8-7-9-11-22)24-14-18-26(19-15-24)29-21-6-4-2;1-9(2)13-6-4-5-12-8-11-7-10(12)3/h12-19,22H,3-11,20-21H2,1-2H3;7-9H,4-6H2,1-3H3
InChIKeyBLGIQNPZWQXMRF-UHFFFAOYSA-N
XLogP9.42
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.80
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 bis(4-butylsulfanylphenyl)-cyclohexylborane;5-methyl-1-(3-propan-2-yloxypropyl)imidazole?
The IUPAC name of bis(4-butylsulfanylphenyl)-cyclohexylborane;5-methyl-1-(3-propan-2-yloxypropyl)imidazole (CID 67927158) is bis(4-butylsulfanylphenyl)-cyclohexylborane;5-methyl-1-(3-propan-2-yloxypropyl)imidazole.
What is the SMILES notation for bis(4-butylsulfanylphenyl)-cyclohexylborane;5-methyl-1-(3-propan-2-yloxypropyl)imidazole?
The canonical SMILES for bis(4-butylsulfanylphenyl)-cyclohexylborane;5-methyl-1-(3-propan-2-yloxypropyl)imidazole is CCCCSc1ccc(B(c2ccc(SCCCC)cc2)C2CCCCC2)cc1.Cc1cncn1CCCOC(C)C.
What is the InChIKey of bis(4-butylsulfanylphenyl)-cyclohexylborane;5-methyl-1-(3-propan-2-yloxypropyl)imidazole?
The InChIKey is BLGIQNPZWQXMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37BS2.C10H18N2O/c1-3-5-20-28-25-16-12-23(13-17-25)27(22-10-8-7-9-11-22)24-14-18-26(19-15-24)29-21-6-4-2;1-9(2)13-6-4-5-12-8-11-7-10(12)3/h12-19,22H,3-11,20-21H2,1-2H3;7-9H,4-6H2,1-3H3.
What are the key properties of bis(4-butylsulfanylphenyl)-cyclohexylborane;5-methyl-1-(3-propan-2-yloxypropyl)imidazole?
bis(4-butylsulfanylphenyl)-cyclohexylborane;5-methyl-1-(3-propan-2-yloxypropyl)imidazole has a molecular weight of 606.80 g/mol, XLogP of 9.42, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-butylsulfanylphenyl)-cyclohexylborane;5-methyl-1-(3-propan-2-yloxypropyl)imidazole is sourced from PubChem (CID 67927158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).