trimethyl-[[(5R)-2-(2,3,4,5,6-pentafluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]-diphenylmethoxy]silane

C27H25F5N3OSi+ — CID 166025052

IUPACtrimethyl-[[(5R)-2-(2,3,4,5,6-pentafluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]-diphenylmethoxy]silane
SMILESC[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@H]1CCc2nn(-c3c(F)c(F)c(F)c(F)c3F)c[n+]21
InChIInChI=1S/C27H25F5N3OSi/c1-37(2,3)36-27(17-10-6-4-7-11-17,18-12-8-5-9-13-18)19-14-15-20-33-35(16-34(19)20)26-24(31)22(29)21(28)23(30)25(26)32/h4-13,16,19H,14-15H2,1-3H3/q+1/t19-/m1/s1
InChIKeyVRBYLYRTZYAPIG-LJQANCHMSA-N
MW530.59 g/mol
LogP6.14
Rot. Bonds6

About trimethyl-[[(5R)-2-(2,3,4,5,6-pentafluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]-diphenylmethoxy]silane

trimethyl-[[(5R)-2-(2,3,4,5,6-pentafluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]-diphenylmethoxy]silane (PubChem CID 166025052) has the molecular formula C27H25F5N3OSi+ and a molecular weight of 530.59 g/mol. Its IUPAC name is trimethyl-[[(5R)-2-(2,3,4,5,6-pentafluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]-diphenylmethoxy]silane.

Molecular Properties

Compound Nametrimethyl-[[(5R)-2-(2,3,4,5,6-pentafluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]-diphenylmethoxy]silane
PubChem CID166025052
Molecular FormulaC27H25F5N3OSi+
Molecular Weight530.59 g/mol
Exact Mass530.17
IUPAC Nametrimethyl-[[(5R)-2-(2,3,4,5,6-pentafluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]-diphenylmethoxy]silane
SMILESC[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@H]1CCc2nn(-c3c(F)c(F)c(F)c(F)c3F)c[n+]21
InChIInChI=1S/C27H25F5N3OSi/c1-37(2,3)36-27(17-10-6-4-7-11-17,18-12-8-5-9-13-18)19-14-15-20-33-35(16-34(19)20)26-24(31)22(29)21(28)23(30)25(26)32/h4-13,16,19H,14-15H2,1-3H3/q+1/t19-/m1/s1
InChIKeyVRBYLYRTZYAPIG-LJQANCHMSA-N
XLogP6.14
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.59
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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 trimethyl-[[(5R)-2-(2,3,4,5,6-pentafluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]-diphenylmethoxy]silane?
The IUPAC name of trimethyl-[[(5R)-2-(2,3,4,5,6-pentafluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]-diphenylmethoxy]silane (CID 166025052) is trimethyl-[[(5R)-2-(2,3,4,5,6-pentafluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]-diphenylmethoxy]silane.
What is the SMILES notation for trimethyl-[[(5R)-2-(2,3,4,5,6-pentafluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]-diphenylmethoxy]silane?
The canonical SMILES for trimethyl-[[(5R)-2-(2,3,4,5,6-pentafluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]-diphenylmethoxy]silane is C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@H]1CCc2nn(-c3c(F)c(F)c(F)c(F)c3F)c[n+]21.
What is the InChIKey of trimethyl-[[(5R)-2-(2,3,4,5,6-pentafluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]-diphenylmethoxy]silane?
The InChIKey is VRBYLYRTZYAPIG-LJQANCHMSA-N. The full InChI is InChI=1S/C27H25F5N3OSi/c1-37(2,3)36-27(17-10-6-4-7-11-17,18-12-8-5-9-13-18)19-14-15-20-33-35(16-34(19)20)26-24(31)22(29)21(28)23(30)25(26)32/h4-13,16,19H,14-15H2,1-3H3/q+1/t19-/m1/s1.
What are the key properties of trimethyl-[[(5R)-2-(2,3,4,5,6-pentafluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]-diphenylmethoxy]silane?
trimethyl-[[(5R)-2-(2,3,4,5,6-pentafluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]-diphenylmethoxy]silane has a molecular weight of 530.59 g/mol, XLogP of 6.14, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[[(5R)-2-(2,3,4,5,6-pentafluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]-diphenylmethoxy]silane is sourced from PubChem (CID 166025052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).