(3aS)-3,3-bis[3,5-bis(trifluoromethyl)phenyl]-1-(2,4-dichlorophenyl)-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;bis(trifluoromethylsulfonyl)azanide

C29H17BCl2F18N2O5S2 — CID 164672628

IUPAC(3aS)-3,3-bis[3,5-bis(trifluoromethyl)phenyl]-1-(2,4-dichlorophenyl)-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;bis(trifluoromethylsulfonyl)azanide
SMILESFC(F)(F)c1cc(C(F)(F)F)cc(C2(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)OB(c3ccc(Cl)cc3Cl)[NH+]3CCC[C@H]32)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C27H16BCl2F12NO.C2F6NO4S2/c29-19-3-4-20(21(30)12-19)28-43-5-1-2-22(43)23(44-28,13-6-15(24(31,32)33)10-16(7-13)25(34,35)36)14-8-17(26(37,38)39)11-18(9-14)27(40,41)42;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-4,6-12,22H,1-2,5H2;/q;-1/p+1/t22-;/m0./s1
InChIKeyOULQLDNHHBHZTK-FTBISJDPSA-O
MW961.28 g/mol
LogP8.84
Rot. Bonds5

About (3aS)-3,3-bis[3,5-bis(trifluoromethyl)phenyl]-1-(2,4-dichlorophenyl)-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;bis(trifluoromethylsulfonyl)azanide

(3aS)-3,3-bis[3,5-bis(trifluoromethyl)phenyl]-1-(2,4-dichlorophenyl)-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;bis(trifluoromethylsulfonyl)azanide (PubChem CID 164672628) has the molecular formula C29H17BCl2F18N2O5S2 and a molecular weight of 961.28 g/mol. Its IUPAC name is (3aS)-3,3-bis[3,5-bis(trifluoromethyl)phenyl]-1-(2,4-dichlorophenyl)-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;bis(trifluoromethylsulfonyl)azanide.

Molecular Properties

Compound Name(3aS)-3,3-bis[3,5-bis(trifluoromethyl)phenyl]-1-(2,4-dichlorophenyl)-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;bis(trifluoromethylsulfonyl)azanide
PubChem CID164672628
Molecular FormulaC29H17BCl2F18N2O5S2
Molecular Weight961.28 g/mol
Exact Mass959.98
IUPAC Name(3aS)-3,3-bis[3,5-bis(trifluoromethyl)phenyl]-1-(2,4-dichlorophenyl)-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;bis(trifluoromethylsulfonyl)azanide
SMILESFC(F)(F)c1cc(C(F)(F)F)cc(C2(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)OB(c3ccc(Cl)cc3Cl)[NH+]3CCC[C@H]32)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C27H16BCl2F12NO.C2F6NO4S2/c29-19-3-4-20(21(30)12-19)28-43-5-1-2-22(43)23(44-28,13-6-15(24(31,32)33)10-16(7-13)25(34,35)36)14-8-17(26(37,38)39)11-18(9-14)27(40,41)42;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-4,6-12,22H,1-2,5H2;/q;-1/p+1/t22-;/m0./s1
InChIKeyOULQLDNHHBHZTK-FTBISJDPSA-O
XLogP8.84
TPSA96.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500961.28
LogP ≤ 58.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2-methylphenyl)-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;bis(trifluoromethylsulfonyl)azanide
CID 11388377
(3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2-methylphenyl)-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;trifluoromethanesulfonate
CID 11753296
(3aS)-1-(2-methylphenyl)-3,3-diphenyl-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;trifluoromethanesulfonate
CID 56651396
1,3,3-Tri-phenyltetrahydro-3h-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium trifluoromethanesulfonate
CID 129740174
(3aR)-1-(4-methylphenyl)-3,3-diphenyl-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;bis(trifluoromethylsulfonyl)azanide
CID 134991561
(3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2,4,6-trifluorophenyl)-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;bis(trifluoromethylsulfonyl)azanide
CID 162405670
(3aS)-1-[4-chloro-2-(trifluoromethyl)phenyl]-3,3-diphenyl-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;bis(trifluoromethylsulfonyl)azanide
CID 164672627
(3aR)-3,3-bis[3,5-bis(trifluoromethyl)phenyl]-1-[4-chloro-2-(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
CID 164673032
(3aS)-3,3-bis(2,3-dimethylphenyl)-1-phenyl-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;bis(trifluoromethylsulfonyl)azanide
CID 176428959
(3aS)-1-(2-methylphenyl)-3,3-diphenyl-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;bis(trifluoromethylsulfonyl)azanide
CID 11204434
(3aS)-3,3-diphenyl-1-(2-propan-2-ylphenyl)-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;bis(trifluoromethylsulfonyl)azanide
CID 11331295
(3aR)-1-(2-methylphenyl)-3,3-diphenyl-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;bis(trifluoromethylsulfonyl)azanide
CID 11505542

Frequently Asked Questions

What is the IUPAC name of (3aS)-3,3-bis[3,5-bis(trifluoromethyl)phenyl]-1-(2,4-dichlorophenyl)-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;bis(trifluoromethylsulfonyl)azanide?
The IUPAC name of (3aS)-3,3-bis[3,5-bis(trifluoromethyl)phenyl]-1-(2,4-dichlorophenyl)-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;bis(trifluoromethylsulfonyl)azanide (CID 164672628) is (3aS)-3,3-bis[3,5-bis(trifluoromethyl)phenyl]-1-(2,4-dichlorophenyl)-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;bis(trifluoromethylsulfonyl)azanide.
What is the SMILES notation for (3aS)-3,3-bis[3,5-bis(trifluoromethyl)phenyl]-1-(2,4-dichlorophenyl)-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;bis(trifluoromethylsulfonyl)azanide?
The canonical SMILES for (3aS)-3,3-bis[3,5-bis(trifluoromethyl)phenyl]-1-(2,4-dichlorophenyl)-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;bis(trifluoromethylsulfonyl)azanide is FC(F)(F)c1cc(C(F)(F)F)cc(C2(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)OB(c3ccc(Cl)cc3Cl)[NH+]3CCC[C@H]32)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of (3aS)-3,3-bis[3,5-bis(trifluoromethyl)phenyl]-1-(2,4-dichlorophenyl)-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;bis(trifluoromethylsulfonyl)azanide?
The InChIKey is OULQLDNHHBHZTK-FTBISJDPSA-O. The full InChI is InChI=1S/C27H16BCl2F12NO.C2F6NO4S2/c29-19-3-4-20(21(30)12-19)28-43-5-1-2-22(43)23(44-28,13-6-15(24(31,32)33)10-16(7-13)25(34,35)36)14-8-17(26(37,38)39)11-18(9-14)27(40,41)42;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-4,6-12,22H,1-2,5H2;/q;-1/p+1/t22-;/m0./s1.
What are the key properties of (3aS)-3,3-bis[3,5-bis(trifluoromethyl)phenyl]-1-(2,4-dichlorophenyl)-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;bis(trifluoromethylsulfonyl)azanide?
(3aS)-3,3-bis[3,5-bis(trifluoromethyl)phenyl]-1-(2,4-dichlorophenyl)-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;bis(trifluoromethylsulfonyl)azanide has a molecular weight of 961.28 g/mol, XLogP of 8.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-3,3-bis[3,5-bis(trifluoromethyl)phenyl]-1-(2,4-dichlorophenyl)-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;bis(trifluoromethylsulfonyl)azanide is sourced from PubChem (CID 164672628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).