[1-(3-cyclopentyl-4-fluoro-2-methyl-5-phenylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane

C36H37FNSi+ — CID 155637662

IUPAC[1-(3-cyclopentyl-4-fluoro-2-methyl-5-phenylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane
SMILESCc1c(-c2c3ccc([Si](C)(C)c4ccccc4)cc3cc[n+]2C)cc(-c2ccccc2)c(F)c1C1CCCC1
InChIInChI=1S/C36H37FNSi/c1-25-32(24-33(26-13-7-5-8-14-26)35(37)34(25)27-15-11-12-16-27)36-31-20-19-30(23-28(31)21-22-38(36)2)39(3,4)29-17-9-6-10-18-29/h5-10,13-14,17-24,27H,11-12,15-16H2,1-4H3/q+1
InChIKeyYFNUMXXYSAJZJU-UHFFFAOYSA-N
MW530.78 g/mol
LogP7.93
Rot. Bonds5

About [1-(3-cyclopentyl-4-fluoro-2-methyl-5-phenylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane

[1-(3-cyclopentyl-4-fluoro-2-methyl-5-phenylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane (PubChem CID 155637662) has the molecular formula C36H37FNSi+ and a molecular weight of 530.78 g/mol. Its IUPAC name is [1-(3-cyclopentyl-4-fluoro-2-methyl-5-phenylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane.

Molecular Properties

Compound Name[1-(3-cyclopentyl-4-fluoro-2-methyl-5-phenylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane
PubChem CID155637662
Molecular FormulaC36H37FNSi+
Molecular Weight530.78 g/mol
Exact Mass530.27
IUPAC Name[1-(3-cyclopentyl-4-fluoro-2-methyl-5-phenylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane
SMILESCc1c(-c2c3ccc([Si](C)(C)c4ccccc4)cc3cc[n+]2C)cc(-c2ccccc2)c(F)c1C1CCCC1
InChIInChI=1S/C36H37FNSi/c1-25-32(24-33(26-13-7-5-8-14-26)35(37)34(25)27-15-11-12-16-27)36-31-20-19-30(23-28(31)21-22-38(36)2)39(3,4)29-17-9-6-10-18-29/h5-10,13-14,17-24,27H,11-12,15-16H2,1-4H3/q+1
InChIKeyYFNUMXXYSAJZJU-UHFFFAOYSA-N
XLogP7.93
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.78
LogP ≤ 57.93
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'}

Analyze [1-(3-cyclopentyl-4-fluoro-2-methyl-5-phenylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane with MolForge

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Launch Full Analysis

Related Compounds

[1-(3-cyclopentyl-2-methyl-5-phenylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane
CID 155638011
[1-(4-fluoro-2,3-dimethyl-5-phenylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-propan-2-ylsilane
CID 155637944
[3-deuterio-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane
CID 155639280
cyclopentyl-dimethyl-[2-methyl-1-(2-methyl-5-phenylphenyl)isoquinolin-2-ium-6-yl]silane
CID 155637545
[1-(5-cyclopentyl-2,3-dimethylphenyl)-2,3-dimethylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane
CID 162077271
cyclohexyl-dimethyl-[2-methyl-1-(2-methyl-5-phenylphenyl)isoquinolin-2-ium-6-yl]silane
CID 155638337
[3,4-dideuterio-1-(3,5-dicyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane
CID 157157752
[1-(2,3-dimethyl-5-phenylphenyl)-2-methylisoquinolin-2-ium-6-yl]-trimethylsilane
CID 155637585
[1-(5-cyclopentyl-2,3-dimethylphenyl)-2-methylisoquinolin-2-ium-6-yl]-cyclopropyl-dimethylsilane
CID 155638049
tert-butyl-[1-(5-cyclohexyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-diphenylsilane
CID 155637999
[1-(5-cyclopentyl-2-methylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-(2-phenylpropan-2-yl)silane
CID 155637912
[1-(2,3-dimethyl-5-phenylphenyl)-2-methylisoquinolin-2-ium-6-yl]-tri(propan-2-yl)silane
CID 155637953

Frequently Asked Questions

What is the IUPAC name of [1-(3-cyclopentyl-4-fluoro-2-methyl-5-phenylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane?
The IUPAC name of [1-(3-cyclopentyl-4-fluoro-2-methyl-5-phenylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane (CID 155637662) is [1-(3-cyclopentyl-4-fluoro-2-methyl-5-phenylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane.
What is the SMILES notation for [1-(3-cyclopentyl-4-fluoro-2-methyl-5-phenylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane?
The canonical SMILES for [1-(3-cyclopentyl-4-fluoro-2-methyl-5-phenylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane is Cc1c(-c2c3ccc([Si](C)(C)c4ccccc4)cc3cc[n+]2C)cc(-c2ccccc2)c(F)c1C1CCCC1.
What is the InChIKey of [1-(3-cyclopentyl-4-fluoro-2-methyl-5-phenylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane?
The InChIKey is YFNUMXXYSAJZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37FNSi/c1-25-32(24-33(26-13-7-5-8-14-26)35(37)34(25)27-15-11-12-16-27)36-31-20-19-30(23-28(31)21-22-38(36)2)39(3,4)29-17-9-6-10-18-29/h5-10,13-14,17-24,27H,11-12,15-16H2,1-4H3/q+1.
What are the key properties of [1-(3-cyclopentyl-4-fluoro-2-methyl-5-phenylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane?
[1-(3-cyclopentyl-4-fluoro-2-methyl-5-phenylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane has a molecular weight of 530.78 g/mol, XLogP of 7.93, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-cyclopentyl-4-fluoro-2-methyl-5-phenylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane is sourced from PubChem (CID 155637662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).