(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

C29H28BF9N2O5S2 — CID 162405670

IUPAC(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
SMILESCc1cc(C)cc(C2(c3cc(C)cc(C)c3)OB(c3c(F)cc(F)cc3F)[NH+]3CCC[C@H]32)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C27H27BF3NO.C2F6NO4S2/c1-16-8-17(2)11-20(10-16)27(21-12-18(3)9-19(4)13-21)25-6-5-7-32(25)28(33-27)26-23(30)14-22(29)15-24(26)31;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h8-15,25H,5-7H2,1-4H3;/q;-1/p+1/t25-;/m0./s1
InChIKeySIADQSDPYUZEBP-UQIIZPHYSA-O
MW730.48 g/mol
LogP5.11
Rot. Bonds5

About (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

(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 (PubChem CID 162405670) has the molecular formula C29H28BF9N2O5S2 and a molecular weight of 730.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162405670
Molecular FormulaC29H28BF9N2O5S2
Molecular Weight730.48 g/mol
Exact Mass730.14
IUPAC Name(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
SMILESCc1cc(C)cc(C2(c3cc(C)cc(C)c3)OB(c3c(F)cc(F)cc3F)[NH+]3CCC[C@H]32)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C27H27BF3NO.C2F6NO4S2/c1-16-8-17(2)11-20(10-16)27(21-12-18(3)9-19(4)13-21)25-6-5-7-32(25)28(33-27)26-23(30)14-22(29)15-24(26)31;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h8-15,25H,5-7H2,1-4H3;/q;-1/p+1/t25-;/m0./s1
InChIKeySIADQSDPYUZEBP-UQIIZPHYSA-O
XLogP5.11
TPSA96.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.48
LogP ≤ 55.11
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)-1-(2,5-difluorophenyl)-5,5-difluoro-3,3-diphenyl-3a,4,6,7-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborol-7-ium
CID 155937309
(3aR)-3,3-bis[3,5-bis(trifluoromethyl)phenyl]-1-(2-methylphenyl)-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium
CID 164667243
(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
(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
(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)-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
CID 101174990
(3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2,4,6-trifluorophenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
CID 162405671

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(C)cc(C2(c3cc(C)cc(C)c3)OB(c3c(F)cc(F)cc3F)[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-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?
The InChIKey is SIADQSDPYUZEBP-UQIIZPHYSA-O. The full InChI is InChI=1S/C27H27BF3NO.C2F6NO4S2/c1-16-8-17(2)11-20(10-16)27(21-12-18(3)9-19(4)13-21)25-6-5-7-32(25)28(33-27)26-23(30)14-22(29)15-24(26)31;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h8-15,25H,5-7H2,1-4H3;/q;-1/p+1/t25-;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 730.48 g/mol, XLogP of 5.11, 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-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 is sourced from PubChem (CID 162405670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).