[1-(4-fluoro-2,3-dimethyl-5-phenylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-propan-2-ylsilane

C29H33FNSi+ — CID 155637944

IUPAC[1-(4-fluoro-2,3-dimethyl-5-phenylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-propan-2-ylsilane
SMILESCc1c(-c2c3ccc([Si](C)(C)C(C)C)cc3cc[n+]2C)cc(-c2ccccc2)c(F)c1C
InChIInChI=1S/C29H33FNSi/c1-19(2)32(6,7)24-13-14-25-23(17-24)15-16-31(5)29(25)26-18-27(22-11-9-8-10-12-22)28(30)21(4)20(26)3/h8-19H,1-7H3/q+1
InChIKeyDKAUUGIDVDTJDQ-UHFFFAOYSA-N
MW442.67 g/mol
LogP7.08
Rot. Bonds4

About [1-(4-fluoro-2,3-dimethyl-5-phenylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-propan-2-ylsilane

[1-(4-fluoro-2,3-dimethyl-5-phenylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-propan-2-ylsilane (PubChem CID 155637944) has the molecular formula C29H33FNSi+ and a molecular weight of 442.67 g/mol. Its IUPAC name is [1-(4-fluoro-2,3-dimethyl-5-phenylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-propan-2-ylsilane.

Molecular Properties

Compound Name[1-(4-fluoro-2,3-dimethyl-5-phenylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-propan-2-ylsilane
PubChem CID155637944
Molecular FormulaC29H33FNSi+
Molecular Weight442.67 g/mol
Exact Mass442.24
IUPAC Name[1-(4-fluoro-2,3-dimethyl-5-phenylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-propan-2-ylsilane
SMILESCc1c(-c2c3ccc([Si](C)(C)C(C)C)cc3cc[n+]2C)cc(-c2ccccc2)c(F)c1C
InChIInChI=1S/C29H33FNSi/c1-19(2)32(6,7)24-13-14-25-23(17-24)15-16-31(5)29(25)26-18-27(22-11-9-8-10-12-22)28(30)21(4)20(26)3/h8-19H,1-7H3/q+1
InChIKeyDKAUUGIDVDTJDQ-UHFFFAOYSA-N
XLogP7.08
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.67
LogP ≤ 57.08
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-(4-fluoro-2,3-dimethyl-5-phenylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-propan-2-ylsilane with MolForge

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Launch Full Analysis

Related Compounds

dimethyl-[2-methyl-1-[2,3,5-trimethyl-4-(trifluoromethyl)phenyl]isoquinolin-2-ium-6-yl]-propan-2-ylsilane
CID 176592494
[1-(3-cyclopentyl-4-fluoro-2-methyl-5-phenylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane
CID 155637662
[1-(2,3-dimethyl-5-phenylphenyl)-2-methylisoquinolin-2-ium-6-yl]-tri(propan-2-yl)silane
CID 155637953
[1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2-methylisoquinolin-2-ium-6-yl]-dimethyl-propan-2-ylsilane
CID 155637689
[1-(2,3-dimethyl-5-phenylphenyl)-2-methylisoquinolin-2-ium-6-yl]-trimethylsilane
CID 155637585
6-(2,4-dimethylpentan-3-yl)-1-(4-fluoro-2-methyl-5-phenylphenyl)-2-methylisoquinolin-2-ium
CID 155639228
triethyl-[2-methyl-1-(2-methyl-5-phenyl-3-propan-2-ylphenyl)isoquinolin-2-ium-6-yl]silane
CID 155638144
[2-methyl-1-(2-methyl-5-phenylphenyl)isoquinolin-2-ium-6-yl]-tris(2-methylpropyl)silane
CID 155637749
[1-(3-cyclopentyl-2-methyl-5-phenylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-phenylsilane
CID 155638011
1-(2-fluoro-3,5,6-trimethylphenyl)-2-methyl-6-phenylisoquinolin-2-ium
CID 155638774
cyclopentyl-dimethyl-[2-methyl-1-(2-methyl-5-phenylphenyl)isoquinolin-2-ium-6-yl]silane
CID 155637545
[1-[2,3-dimethyl-5-(2,2,2-trifluoroethyl)phenyl]-2-methylisoquinolin-2-ium-6-yl]-methyl-diphenylsilane
CID 155638176

Frequently Asked Questions

What is the IUPAC name of [1-(4-fluoro-2,3-dimethyl-5-phenylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-propan-2-ylsilane?
The IUPAC name of [1-(4-fluoro-2,3-dimethyl-5-phenylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-propan-2-ylsilane (CID 155637944) is [1-(4-fluoro-2,3-dimethyl-5-phenylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-propan-2-ylsilane.
What is the SMILES notation for [1-(4-fluoro-2,3-dimethyl-5-phenylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-propan-2-ylsilane?
The canonical SMILES for [1-(4-fluoro-2,3-dimethyl-5-phenylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-propan-2-ylsilane is Cc1c(-c2c3ccc([Si](C)(C)C(C)C)cc3cc[n+]2C)cc(-c2ccccc2)c(F)c1C.
What is the InChIKey of [1-(4-fluoro-2,3-dimethyl-5-phenylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-propan-2-ylsilane?
The InChIKey is DKAUUGIDVDTJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FNSi/c1-19(2)32(6,7)24-13-14-25-23(17-24)15-16-31(5)29(25)26-18-27(22-11-9-8-10-12-22)28(30)21(4)20(26)3/h8-19H,1-7H3/q+1.
What are the key properties of [1-(4-fluoro-2,3-dimethyl-5-phenylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-propan-2-ylsilane?
[1-(4-fluoro-2,3-dimethyl-5-phenylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-propan-2-ylsilane has a molecular weight of 442.67 g/mol, XLogP of 7.08, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluoro-2,3-dimethyl-5-phenylphenyl)-2-methylisoquinolin-2-ium-6-yl]-dimethyl-propan-2-ylsilane is sourced from PubChem (CID 155637944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).