tert-butyl-(1,5-dimethyl-2-phenylpyrazol-2-ium-3-yl)-diphenylsilane iodide

C27H31IN2Si — CID 11663829

IUPACtert-butyl-(1,5-dimethyl-2-phenylpyrazol-2-ium-3-yl)-diphenylsilane iodide
SMILESCc1cc([Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[n+](-c2ccccc2)n1C.[I-]
InChIInChI=1S/C27H31N2Si.HI/c1-22-21-26(29(28(22)5)23-15-9-6-10-16-23)30(27(2,3)4,24-17-11-7-12-18-24)25-19-13-8-14-20-25;/h6-21H,1-5H3;1H/q+1;/p-1
InChIKeySONQRUVDHPJYKI-UHFFFAOYSA-M
MW538.55 g/mol
LogP0.88
Rot. Bonds4

About tert-butyl-(1,5-dimethyl-2-phenylpyrazol-2-ium-3-yl)-diphenylsilane iodide

tert-butyl-(1,5-dimethyl-2-phenylpyrazol-2-ium-3-yl)-diphenylsilane iodide (PubChem CID 11663829) has the molecular formula C27H31IN2Si and a molecular weight of 538.55 g/mol. Its IUPAC name is tert-butyl-(1,5-dimethyl-2-phenylpyrazol-2-ium-3-yl)-diphenylsilane iodide.

Molecular Properties

Compound Nametert-butyl-(1,5-dimethyl-2-phenylpyrazol-2-ium-3-yl)-diphenylsilane iodide
PubChem CID11663829
Molecular FormulaC27H31IN2Si
Molecular Weight538.55 g/mol
Exact Mass538.13
IUPAC Nametert-butyl-(1,5-dimethyl-2-phenylpyrazol-2-ium-3-yl)-diphenylsilane iodide
SMILESCc1cc([Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[n+](-c2ccccc2)n1C.[I-]
InChIInChI=1S/C27H31N2Si.HI/c1-22-21-26(29(28(22)5)23-15-9-6-10-16-23)30(27(2,3)4,24-17-11-7-12-18-24)25-19-13-8-14-20-25;/h6-21H,1-5H3;1H/q+1;/p-1
InChIKeySONQRUVDHPJYKI-UHFFFAOYSA-M
XLogP0.88
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.55
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-(4-methylphenyl)-diphenylsilane
CID 140525033
tert-butyl-(3-methyl-1,2-oxazol-5-yl)-diphenylsilane
CID 11716759
1,1-bis(triphenylsilyl)ethanamine
CID 174310291
tert-butyl-(2,3-dimethyl-1-phenyl-3H-pyrazol-5-yl)-diphenylsilane
CID 101481600
tert-butyl-(2-methoxyphenyl)-diphenylsilane
CID 134946104
tert-butyl-diphenyl-quinolin-2-ylsilane
CID 175037436
2-[tert-butyl(diphenyl)silyl]benzoic acid
CID 174945369
2-(4-tert-butylphenyl)propan-2-yl-triphenylsilane
CID 164928453
tert-butyl-(tert-butyl-phenyl-sulfanylsilyl)-phenyl-sulfanylsilane
CID 11146477
(amino-tert-butyl-phenylsilyl)benzene
CID 14007717
tert-butyl-(cyclohexen-1-yl)-diphenylsilane
CID 11301658
tert-butyl-diphenyl-trimethylsilyloxysilane
CID 3876189

Frequently Asked Questions

What is the IUPAC name of tert-butyl-(1,5-dimethyl-2-phenylpyrazol-2-ium-3-yl)-diphenylsilane iodide?
The IUPAC name of tert-butyl-(1,5-dimethyl-2-phenylpyrazol-2-ium-3-yl)-diphenylsilane iodide (CID 11663829) is tert-butyl-(1,5-dimethyl-2-phenylpyrazol-2-ium-3-yl)-diphenylsilane iodide.
What is the SMILES notation for tert-butyl-(1,5-dimethyl-2-phenylpyrazol-2-ium-3-yl)-diphenylsilane iodide?
The canonical SMILES for tert-butyl-(1,5-dimethyl-2-phenylpyrazol-2-ium-3-yl)-diphenylsilane iodide is Cc1cc([Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[n+](-c2ccccc2)n1C.[I-].
What is the InChIKey of tert-butyl-(1,5-dimethyl-2-phenylpyrazol-2-ium-3-yl)-diphenylsilane iodide?
The InChIKey is SONQRUVDHPJYKI-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H31N2Si.HI/c1-22-21-26(29(28(22)5)23-15-9-6-10-16-23)30(27(2,3)4,24-17-11-7-12-18-24)25-19-13-8-14-20-25;/h6-21H,1-5H3;1H/q+1;/p-1.
What are the key properties of tert-butyl-(1,5-dimethyl-2-phenylpyrazol-2-ium-3-yl)-diphenylsilane iodide?
tert-butyl-(1,5-dimethyl-2-phenylpyrazol-2-ium-3-yl)-diphenylsilane iodide has a molecular weight of 538.55 g/mol, XLogP of 0.88, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-(1,5-dimethyl-2-phenylpyrazol-2-ium-3-yl)-diphenylsilane iodide is sourced from PubChem (CID 11663829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).