tert-butyl-[1-(5-cyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-diphenylsilane

C39H44NSi+ — CID 155637999

IUPACtert-butyl-[1-(5-cyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-diphenylsilane
SMILESCc1ccc(C2CCCCC2)cc1-c1c2ccc([Si](c3ccccc3)(c3ccccc3)C(C)(C)C)cc2cc[n+]1C
InChIInChI=1S/C39H44NSi/c1-29-21-22-31(30-15-9-6-10-16-30)28-37(29)38-36-24-23-35(27-32(36)25-26-40(38)5)41(39(2,3)4,33-17-11-7-12-18-33)34-19-13-8-14-20-34/h7-8,11-14,17-28,30H,6,9-10,15-16H2,1-5H3/q+1
InChIKeyXNASSPXYLGDUKJ-UHFFFAOYSA-N
MW554.87 g/mol
LogP7.96
Rot. Bonds5

About tert-butyl-[1-(5-cyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-diphenylsilane

tert-butyl-[1-(5-cyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-diphenylsilane (PubChem CID 155637999) has the molecular formula C39H44NSi+ and a molecular weight of 554.87 g/mol. Its IUPAC name is tert-butyl-[1-(5-cyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[1-(5-cyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-diphenylsilane
PubChem CID155637999
Molecular FormulaC39H44NSi+
Molecular Weight554.87 g/mol
Exact Mass554.32
IUPAC Nametert-butyl-[1-(5-cyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-diphenylsilane
SMILESCc1ccc(C2CCCCC2)cc1-c1c2ccc([Si](c3ccccc3)(c3ccccc3)C(C)(C)C)cc2cc[n+]1C
InChIInChI=1S/C39H44NSi/c1-29-21-22-31(30-15-9-6-10-16-30)28-37(29)38-36-24-23-35(27-32(36)25-26-40(38)5)41(39(2,3)4,33-17-11-7-12-18-33)34-19-13-8-14-20-34/h7-8,11-14,17-28,30H,6,9-10,15-16H2,1-5H3/q+1
InChIKeyXNASSPXYLGDUKJ-UHFFFAOYSA-N
XLogP7.96
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.87
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

[1-(5-cyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-(2-phenylpropan-2-yl)silane
CID 155637912
tert-butyl-[1-(5-cyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-diethylsilane
CID 155638086
6-cyclohexyl-1-(5-cyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium
CID 155638520
[1-(5-cyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-cyclopropyl-dimethylsilane
CID 155637786
tert-butyl-[1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium-6-yl]-diphenylsilane;tert-butyl-[2-methyl-1-(2-methylphenyl)isoquinolin-2-ium-6-yl]-diphenylsilane;tert-butyl-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-6-yl]-diphenylsilane
CID 160584594
1-(5-cyclohexyl-2-methylphenyl)-2-methyl-6-pyridin-3-ylisoquinolin-2-ium
CID 155638753
1-(5-cyclopentyl-2-methylphenyl)-6-isocyano-2-methylisoquinolin-2-ium
CID 155639093
1-(5-cyclopentyl-2-methylphenyl)-2-methyl-6-pyridin-3-ylisoquinolin-2-ium
CID 155638801
6-cyclohexyl-1-(5-cyclohexyl-2,3-dimethylphenyl)-2-methylisoquinolin-2-ium;6-cyclohexyl-1-(5-cyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium;6-cyclohexyl-1-(3,5-dicyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium;6-cyclohexyl-2-methyl-1-(2-methyl-5-phenylphenyl)isoquinolin-2-ium
CID 159379464
cyclohexyl-dimethyl-[2-methyl-1-(2-methyl-5-phenylphenyl)isoquinolin-2-ium-6-yl]silane
CID 155638337
6-(1-adamantyl)-1-(5-cyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium
CID 155638546
cyclopentyl-dimethyl-[2-methyl-1-(2-methyl-5-phenylphenyl)isoquinolin-2-ium-6-yl]silane
CID 155637545

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-(5-cyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-diphenylsilane?
The IUPAC name of tert-butyl-[1-(5-cyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-diphenylsilane (CID 155637999) is tert-butyl-[1-(5-cyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-diphenylsilane.
What is the SMILES notation for tert-butyl-[1-(5-cyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-diphenylsilane?
The canonical SMILES for tert-butyl-[1-(5-cyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-diphenylsilane is Cc1ccc(C2CCCCC2)cc1-c1c2ccc([Si](c3ccccc3)(c3ccccc3)C(C)(C)C)cc2cc[n+]1C.
What is the InChIKey of tert-butyl-[1-(5-cyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-diphenylsilane?
The InChIKey is XNASSPXYLGDUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44NSi/c1-29-21-22-31(30-15-9-6-10-16-30)28-37(29)38-36-24-23-35(27-32(36)25-26-40(38)5)41(39(2,3)4,33-17-11-7-12-18-33)34-19-13-8-14-20-34/h7-8,11-14,17-28,30H,6,9-10,15-16H2,1-5H3/q+1.
What are the key properties of tert-butyl-[1-(5-cyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-diphenylsilane?
tert-butyl-[1-(5-cyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-diphenylsilane has a molecular weight of 554.87 g/mol, XLogP of 7.96, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-(5-cyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-diphenylsilane is sourced from PubChem (CID 155637999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).