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

C44H26BF24NOS — CID 139744214

IUPAC3-cyclopentyloxy-1,3-benzothiazol-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.c1ccc2c(c1)sc[n+]2OC1CCCC1
InChIInChI=1S/C32H12BF24.C12H14NOS/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;1-2-6-10(5-1)14-13-9-15-12-8-4-3-7-11(12)13/h1-12H;3-4,7-10H,1-2,5-6H2/q-1;+1
InChIKeyGQEJPKDFJGJRPW-UHFFFAOYSA-N
MW1083.53 g/mol
LogP13.77
Rot. Bonds6

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

3-cyclopentyloxy-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139744214) has the molecular formula C44H26BF24NOS and a molecular weight of 1083.53 g/mol. Its IUPAC name is 3-cyclopentyloxy-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name3-cyclopentyloxy-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139744214
Molecular FormulaC44H26BF24NOS
Molecular Weight1083.53 g/mol
Exact Mass1083.14
IUPAC Name3-cyclopentyloxy-1,3-benzothiazol-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.c1ccc2c(c1)sc[n+]2OC1CCCC1
InChIInChI=1S/C32H12BF24.C12H14NOS/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;1-2-6-10(5-1)14-13-9-15-12-8-4-3-7-11(12)13/h1-12H;3-4,7-10H,1-2,5-6H2/q-1;+1
InChIKeyGQEJPKDFJGJRPW-UHFFFAOYSA-N
XLogP13.77
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001083.53
LogP ≤ 513.77
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-Benzyl-2-(1,2,2-trifluoroethenyl)-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139744023
3-Benzyl-7-fluoro-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139744033
3-Benzyl-7-phenyl-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139744038
3-Benzyl-2-(trifluoromethoxy)-1,3-benzothiazol-3-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139744044
3-Benzyl-5-phenyl-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139744064
2-[2-(1,3-Benzothiazol-3-ium-3-yl)-1-phenylethylidene]propanedinitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139744076
1,3-Benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139744080
3-Benzyl-5-octyl-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139744084
3-(8-Nitrooctoxy)-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139744088
3-Benzyl-2-fluoro-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139744094
3-(Naphthalen-1-ylmethyl)-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139744096
4-(1,3-Benzothiazol-3-ium-3-ylmethyl)benzonitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139744101

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyloxy-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of 3-cyclopentyloxy-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139744214) is 3-cyclopentyloxy-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for 3-cyclopentyloxy-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for 3-cyclopentyloxy-1,3-benzothiazol-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.c1ccc2c(c1)sc[n+]2OC1CCCC1.
What is the InChIKey of 3-cyclopentyloxy-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is GQEJPKDFJGJRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C12H14NOS/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;1-2-6-10(5-1)14-13-9-15-12-8-4-3-7-11(12)13/h1-12H;3-4,7-10H,1-2,5-6H2/q-1;+1.
What are the key properties of 3-cyclopentyloxy-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
3-cyclopentyloxy-1,3-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1083.53 g/mol, XLogP of 13.77, 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-benzothiazol-3-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139744214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).