(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

C28H33BNO+ — CID 101174990

IUPAC(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
SMILESCc1cc(C)cc(C2(c3cc(C)cc(C)c3)OB(c3ccccc3C)[NH+]3CCC[C@H]32)c1
InChIInChI=1S/C28H32BNO/c1-19-13-20(2)16-24(15-19)28(25-17-21(3)14-22(4)18-25)27-11-8-12-30(27)29(31-28)26-10-7-6-9-23(26)5/h6-7,9-10,13-18,27H,8,11-12H2,1-5H3/p+1/t27-/m0/s1
InChIKeyLYTFKTJBOMUAIR-MHZLTWQESA-O
MW410.39 g/mol
LogP3.95
Rot. Bonds3

About (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

(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 (PubChem CID 101174990) has the molecular formula C28H33BNO+ and a molecular weight of 410.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID101174990
Molecular FormulaC28H33BNO+
Molecular Weight410.39 g/mol
Exact Mass410.26
IUPAC Name(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
SMILESCc1cc(C)cc(C2(c3cc(C)cc(C)c3)OB(c3ccccc3C)[NH+]3CCC[C@H]32)c1
InChIInChI=1S/C28H32BNO/c1-19-13-20(2)16-24(15-19)28(25-17-21(3)14-22(4)18-25)27-11-8-12-30(27)29(31-28)26-10-7-6-9-23(26)5/h6-7,9-10,13-18,27H,8,11-12H2,1-5H3/p+1/t27-/m0/s1
InChIKeyLYTFKTJBOMUAIR-MHZLTWQESA-O
XLogP3.95
TPSA13.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.39
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3aS)-1-methyl-3,3-diphenyl-hexahydropyrrolo(1,2-c)(1,3,2)oxazaborole
CID 2734713
(R)-2-Methyl-CBS-oxazaborolidine
CID 9838490
(R)-Tetrahydro-1,3,3-triphenyl-1H,3H-pyrrolo[1,2-c][1,3,2]oxaborole
CID 9997300
(R)-(+)-o-Tolyl-CBS-oxazaborolidine solution
CID 11505543
1-Methyl-3,3-diphenyltetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaborole
CID 551090
(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
(3aS)-5,5-difluoro-1-(2-methylphenyl)-3,3-diphenyl-4,6-dihydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborole;tribromoalumane
CID 134846544
(3aS)-1-(2,5-difluorophenyl)-5,5-difluoro-3,3-diphenyl-4,6-dihydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborole;tribromoalumane
CID 134846589
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(C)cc(C2(c3cc(C)cc(C)c3)OB(c3ccccc3C)[NH+]3CCC[C@H]32)c1.
What is the InChIKey of (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?
The InChIKey is LYTFKTJBOMUAIR-MHZLTWQESA-O. The full InChI is InChI=1S/C28H32BNO/c1-19-13-20(2)16-24(15-19)28(25-17-21(3)14-22(4)18-25)27-11-8-12-30(27)29(31-28)26-10-7-6-9-23(26)5/h6-7,9-10,13-18,27H,8,11-12H2,1-5H3/p+1/t27-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 410.39 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 101174990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).