bis(4-tert-butylthiophen-2-yl)-(5,5,5-trifluoropent-3-enyl)borane;1-(4-methylpentoxy)imidazole

C30H44BF3N2OS2 — CID 67927108

IUPACbis(4-tert-butylthiophen-2-yl)-(5,5,5-trifluoropent-3-enyl)borane;1-(4-methylpentoxy)imidazole
SMILESCC(C)(C)c1csc(B(CCC=CC(F)(F)F)c2cc(C(C)(C)C)cs2)c1.CC(C)CCCOn1ccnc1
InChIInChI=1S/C21H28BF3S2.C9H16N2O/c1-19(2,3)15-11-17(26-13-15)22(10-8-7-9-21(23,24)25)18-12-16(14-27-18)20(4,5)6;1-9(2)4-3-7-12-11-6-5-10-8-11/h7,9,11-14H,8,10H2,1-6H3;5-6,8-9H,3-4,7H2,1-2H3
InChIKeyQKSVMQLHXFKFOJ-UHFFFAOYSA-N
MW580.64 g/mol
LogP8.27
Rot. Bonds10

About bis(4-tert-butylthiophen-2-yl)-(5,5,5-trifluoropent-3-enyl)borane;1-(4-methylpentoxy)imidazole

bis(4-tert-butylthiophen-2-yl)-(5,5,5-trifluoropent-3-enyl)borane;1-(4-methylpentoxy)imidazole (PubChem CID 67927108) has the molecular formula C30H44BF3N2OS2 and a molecular weight of 580.64 g/mol. Its IUPAC name is bis(4-tert-butylthiophen-2-yl)-(5,5,5-trifluoropent-3-enyl)borane;1-(4-methylpentoxy)imidazole.

Molecular Properties

Compound Namebis(4-tert-butylthiophen-2-yl)-(5,5,5-trifluoropent-3-enyl)borane;1-(4-methylpentoxy)imidazole
PubChem CID67927108
Molecular FormulaC30H44BF3N2OS2
Molecular Weight580.64 g/mol
Exact Mass580.29
IUPAC Namebis(4-tert-butylthiophen-2-yl)-(5,5,5-trifluoropent-3-enyl)borane;1-(4-methylpentoxy)imidazole
SMILESCC(C)(C)c1csc(B(CCC=CC(F)(F)F)c2cc(C(C)(C)C)cs2)c1.CC(C)CCCOn1ccnc1
InChIInChI=1S/C21H28BF3S2.C9H16N2O/c1-19(2,3)15-11-17(26-13-15)22(10-8-7-9-21(23,24)25)18-12-16(14-27-18)20(4,5)6;1-9(2)4-3-7-12-11-6-5-10-8-11/h7,9,11-14H,8,10H2,1-6H3;5-6,8-9H,3-4,7H2,1-2H3
InChIKeyQKSVMQLHXFKFOJ-UHFFFAOYSA-N
XLogP8.27
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.64
LogP ≤ 58.27
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(4-tert-butylthiophen-2-yl)-(5,5,5-trifluoropent-3-enyl)borane;1-(4-methylpentoxy)imidazole?
The IUPAC name of bis(4-tert-butylthiophen-2-yl)-(5,5,5-trifluoropent-3-enyl)borane;1-(4-methylpentoxy)imidazole (CID 67927108) is bis(4-tert-butylthiophen-2-yl)-(5,5,5-trifluoropent-3-enyl)borane;1-(4-methylpentoxy)imidazole.
What is the SMILES notation for bis(4-tert-butylthiophen-2-yl)-(5,5,5-trifluoropent-3-enyl)borane;1-(4-methylpentoxy)imidazole?
The canonical SMILES for bis(4-tert-butylthiophen-2-yl)-(5,5,5-trifluoropent-3-enyl)borane;1-(4-methylpentoxy)imidazole is CC(C)(C)c1csc(B(CCC=CC(F)(F)F)c2cc(C(C)(C)C)cs2)c1.CC(C)CCCOn1ccnc1.
What is the InChIKey of bis(4-tert-butylthiophen-2-yl)-(5,5,5-trifluoropent-3-enyl)borane;1-(4-methylpentoxy)imidazole?
The InChIKey is QKSVMQLHXFKFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BF3S2.C9H16N2O/c1-19(2,3)15-11-17(26-13-15)22(10-8-7-9-21(23,24)25)18-12-16(14-27-18)20(4,5)6;1-9(2)4-3-7-12-11-6-5-10-8-11/h7,9,11-14H,8,10H2,1-6H3;5-6,8-9H,3-4,7H2,1-2H3.
What are the key properties of bis(4-tert-butylthiophen-2-yl)-(5,5,5-trifluoropent-3-enyl)borane;1-(4-methylpentoxy)imidazole?
bis(4-tert-butylthiophen-2-yl)-(5,5,5-trifluoropent-3-enyl)borane;1-(4-methylpentoxy)imidazole has a molecular weight of 580.64 g/mol, XLogP of 8.27, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-tert-butylthiophen-2-yl)-(5,5,5-trifluoropent-3-enyl)borane;1-(4-methylpentoxy)imidazole is sourced from PubChem (CID 67927108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).