tert-butyl-diphenyl-[[(5S)-2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]methoxy]silane

C31H38N3OSi+ — CID 122212995

IUPACtert-butyl-diphenyl-[[(5S)-2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]methoxy]silane
SMILESCc1cc(C)c(-n2c[n+]3c(n2)CC[C@H]3CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c(C)c1
InChIInChI=1S/C31H38N3OSi/c1-23-19-24(2)30(25(3)20-23)34-22-33-26(17-18-29(33)32-34)21-35-36(31(4,5)6,27-13-9-7-10-14-27)28-15-11-8-12-16-28/h7-16,19-20,22,26H,17-18,21H2,1-6H3/q+1/t26-/m0/s1
InChIKeyHVQJBLUDDACHLZ-SANMLTNESA-N
MW496.75 g/mol
LogP5.15
Rot. Bonds6

About tert-butyl-diphenyl-[[(5S)-2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]methoxy]silane

tert-butyl-diphenyl-[[(5S)-2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]methoxy]silane (PubChem CID 122212995) has the molecular formula C31H38N3OSi+ and a molecular weight of 496.75 g/mol. Its IUPAC name is tert-butyl-diphenyl-[[(5S)-2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]methoxy]silane.

Molecular Properties

Compound Nametert-butyl-diphenyl-[[(5S)-2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]methoxy]silane
PubChem CID122212995
Molecular FormulaC31H38N3OSi+
Molecular Weight496.75 g/mol
Exact Mass496.28
IUPAC Nametert-butyl-diphenyl-[[(5S)-2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]methoxy]silane
SMILESCc1cc(C)c(-n2c[n+]3c(n2)CC[C@H]3CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c(C)c1
InChIInChI=1S/C31H38N3OSi/c1-23-19-24(2)30(25(3)20-23)34-22-33-26(17-18-29(33)32-34)21-35-36(31(4,5)6,27-13-9-7-10-14-27)28-15-11-8-12-16-28/h7-16,19-20,22,26H,17-18,21H2,1-6H3/q+1/t26-/m0/s1
InChIKeyHVQJBLUDDACHLZ-SANMLTNESA-N
XLogP5.15
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.75
LogP ≤ 55.15
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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Related Compounds

5-benzyl-2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium tetrafluoroborate
CID 146157270
(5R)-5-benzyl-2-(2,4,6-trimethylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium
CID 154730291
2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutan-1-one
CID 14862243
(5R)-5-benzyl-2-(2,4,6-trimethylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium tetrafluoroborate
CID 163201318
tert-butyl-[(4-cyclohexylidenecyclohexyl)methoxy]-diphenylsilane
CID 175936274
(5R)-5-phenyl-2-(2,4,6-trimethylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium
CID 71568245
(5R,6S)-5,6-diphenyl-2-(2,4,6-trimethylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium
CID 23628601
(2R,3R,4S,5R)-4-bis(2,4-dimethylphenyl)phosphanyloxy-2,5-bis[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-ol
CID 10056504
(9R)-4-(2,4,6-trimethylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene chloride
CID 135085330
2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutan-1-ol
CID 74035630
(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutan-1-ol
CID 174251063
tert-butyl-[[(2S)-oxolan-2-yl]methoxy]-diphenylsilane
CID 56616386

Frequently Asked Questions

What is the IUPAC name of tert-butyl-diphenyl-[[(5S)-2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]methoxy]silane?
The IUPAC name of tert-butyl-diphenyl-[[(5S)-2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]methoxy]silane (CID 122212995) is tert-butyl-diphenyl-[[(5S)-2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]methoxy]silane.
What is the SMILES notation for tert-butyl-diphenyl-[[(5S)-2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]methoxy]silane?
The canonical SMILES for tert-butyl-diphenyl-[[(5S)-2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]methoxy]silane is Cc1cc(C)c(-n2c[n+]3c(n2)CC[C@H]3CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c(C)c1.
What is the InChIKey of tert-butyl-diphenyl-[[(5S)-2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]methoxy]silane?
The InChIKey is HVQJBLUDDACHLZ-SANMLTNESA-N. The full InChI is InChI=1S/C31H38N3OSi/c1-23-19-24(2)30(25(3)20-23)34-22-33-26(17-18-29(33)32-34)21-35-36(31(4,5)6,27-13-9-7-10-14-27)28-15-11-8-12-16-28/h7-16,19-20,22,26H,17-18,21H2,1-6H3/q+1/t26-/m0/s1.
What are the key properties of tert-butyl-diphenyl-[[(5S)-2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]methoxy]silane?
tert-butyl-diphenyl-[[(5S)-2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]methoxy]silane has a molecular weight of 496.75 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-diphenyl-[[(5S)-2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]methoxy]silane is sourced from PubChem (CID 122212995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).