[diphenyl-[(5S)-2-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]methoxy]-trimethylsilane tetrafluoroborate

C27H30BF4N3OSi — CID 24998754

IUPAC[diphenyl-[(5S)-2-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]methoxy]-trimethylsilane tetrafluoroborate
SMILESC[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1CCc2nn(-c3ccccc3)c[n+]21.F[B-](F)(F)F
InChIInChI=1S/C27H30N3OSi.BF4/c1-32(2,3)31-27(22-13-7-4-8-14-22,23-15-9-5-10-16-23)25-19-20-26-28-30(21-29(25)26)24-17-11-6-12-18-24;2-1(3,4)5/h4-18,21,25H,19-20H2,1-3H3;/q+1;-1/t25-;/m0./s1
InChIKeyKEOIBAIUDFKSPT-UQIIZPHYSA-N
MW527.45 g/mol
LogP6.74
Rot. Bonds6

About [diphenyl-[(5S)-2-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]methoxy]-trimethylsilane tetrafluoroborate

[diphenyl-[(5S)-2-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]methoxy]-trimethylsilane tetrafluoroborate (PubChem CID 24998754) has the molecular formula C27H30BF4N3OSi and a molecular weight of 527.45 g/mol. Its IUPAC name is [diphenyl-[(5S)-2-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]methoxy]-trimethylsilane tetrafluoroborate.

Molecular Properties

Compound Name[diphenyl-[(5S)-2-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]methoxy]-trimethylsilane tetrafluoroborate
PubChem CID24998754
Molecular FormulaC27H30BF4N3OSi
Molecular Weight527.45 g/mol
Exact Mass527.22
IUPAC Name[diphenyl-[(5S)-2-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]methoxy]-trimethylsilane tetrafluoroborate
SMILESC[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1CCc2nn(-c3ccccc3)c[n+]21.F[B-](F)(F)F
InChIInChI=1S/C27H30N3OSi.BF4/c1-32(2,3)31-27(22-13-7-4-8-14-22,23-15-9-5-10-16-23)25-19-20-26-28-30(21-29(25)26)24-17-11-6-12-18-24;2-1(3,4)5/h4-18,21,25H,19-20H2,1-3H3;/q+1;-1/t25-;/m0./s1
InChIKeyKEOIBAIUDFKSPT-UQIIZPHYSA-N
XLogP6.74
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.45
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [diphenyl-[(5S)-2-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]methoxy]-trimethylsilane tetrafluoroborate?
The IUPAC name of [diphenyl-[(5S)-2-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]methoxy]-trimethylsilane tetrafluoroborate (CID 24998754) is [diphenyl-[(5S)-2-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]methoxy]-trimethylsilane tetrafluoroborate.
What is the SMILES notation for [diphenyl-[(5S)-2-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]methoxy]-trimethylsilane tetrafluoroborate?
The canonical SMILES for [diphenyl-[(5S)-2-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]methoxy]-trimethylsilane tetrafluoroborate is C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1CCc2nn(-c3ccccc3)c[n+]21.F[B-](F)(F)F.
What is the InChIKey of [diphenyl-[(5S)-2-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]methoxy]-trimethylsilane tetrafluoroborate?
The InChIKey is KEOIBAIUDFKSPT-UQIIZPHYSA-N. The full InChI is InChI=1S/C27H30N3OSi.BF4/c1-32(2,3)31-27(22-13-7-4-8-14-22,23-15-9-5-10-16-23)25-19-20-26-28-30(21-29(25)26)24-17-11-6-12-18-24;2-1(3,4)5/h4-18,21,25H,19-20H2,1-3H3;/q+1;-1/t25-;/m0./s1.
What are the key properties of [diphenyl-[(5S)-2-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]methoxy]-trimethylsilane tetrafluoroborate?
[diphenyl-[(5S)-2-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]methoxy]-trimethylsilane tetrafluoroborate has a molecular weight of 527.45 g/mol, XLogP of 6.74, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [diphenyl-[(5S)-2-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]methoxy]-trimethylsilane tetrafluoroborate is sourced from PubChem (CID 24998754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).