3-cyclopentyloxy-1,3-thiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C40H24BF24NOS — CID 139746015

IUPAC3-cyclopentyloxy-1,3-thiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESFC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.c1c[n+](OC2CCCC2)cs1
InChIInChI=1S/C32H12BF24.C8H12NOS/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;1-2-4-8(3-1)10-9-5-6-11-7-9/h1-12H;5-8H,1-4H2/q-1;+1
InChIKeyIWCWIRBNWPQCRD-UHFFFAOYSA-N
MW1033.47 g/mol
LogP12.62
Rot. Bonds6

About 3-cyclopentyloxy-1,3-thiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

3-cyclopentyloxy-1,3-thiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139746015) has the molecular formula C40H24BF24NOS and a molecular weight of 1033.47 g/mol. Its IUPAC name is 3-cyclopentyloxy-1,3-thiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name3-cyclopentyloxy-1,3-thiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139746015
Molecular FormulaC40H24BF24NOS
Molecular Weight1033.47 g/mol
Exact Mass1033.13
IUPAC Name3-cyclopentyloxy-1,3-thiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESFC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.c1c[n+](OC2CCCC2)cs1
InChIInChI=1S/C32H12BF24.C8H12NOS/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;1-2-4-8(3-1)10-9-5-6-11-7-9/h1-12H;5-8H,1-4H2/q-1;+1
InChIKeyIWCWIRBNWPQCRD-UHFFFAOYSA-N
XLogP12.62
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001033.47
LogP ≤ 512.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-(2-fluorophenoxy)-1,3-thiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139746084
dicyclohexylazanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 18441196
silver tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 24773254
sodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;dihydrate
CID 140670256
1-methoxypyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139732149
CID 11722197
CID 11722197
2-(2-cyclopentyloxypyrazin-1-ium-1-yl)-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139738387
cyclohexyl 4-benzylpyrazin-4-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139738521
2-[1-oxo-1-phenyl-3-(1,3-thiazol-3-ium-3-yl)propan-2-ylidene]propanedinitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139746082
CID 53476010
CID 53476010
cyclohexyl 2-phenacylisoquinolin-2-ium-1-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139739180
bis(5-chlorothiophen-2-yl)iodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139729236

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyloxy-1,3-thiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of 3-cyclopentyloxy-1,3-thiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139746015) is 3-cyclopentyloxy-1,3-thiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for 3-cyclopentyloxy-1,3-thiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for 3-cyclopentyloxy-1,3-thiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.c1c[n+](OC2CCCC2)cs1.
What is the InChIKey of 3-cyclopentyloxy-1,3-thiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is IWCWIRBNWPQCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C8H12NOS/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;1-2-4-8(3-1)10-9-5-6-11-7-9/h1-12H;5-8H,1-4H2/q-1;+1.
What are the key properties of 3-cyclopentyloxy-1,3-thiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
3-cyclopentyloxy-1,3-thiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1033.47 g/mol, XLogP of 12.62, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyloxy-1,3-thiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139746015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).