[4-(cyclohexylmethyl)-1-methanidyl-6-(2-methanidyl-5-methoxyphenyl)pyridin-1-ium-3-yl]-trimethylsilane;iridium;4-[7-methanidyl-8-(2-methanidylisoquinolin-2-ium-3-yl)dibenzothiophen-3-yl]benzonitrile

C54H53IrN3OSSi-2 — CID 166574072

IUPAC[4-(cyclohexylmethyl)-1-methanidyl-6-(2-methanidyl-5-methoxyphenyl)pyridin-1-ium-3-yl]-trimethylsilane;iridium;4-[7-methanidyl-8-(2-methanidylisoquinolin-2-ium-3-yl)dibenzothiophen-3-yl]benzonitrile
SMILES[CH2-]c1cc2sc3cc(-c4ccc(C#N)cc4)ccc3c2cc1-c1cc2ccccc2c[n+]1[CH2-].[CH2-]c1ccc(OC)cc1-c1cc(CC2CCCCC2)c([Si](C)(C)C)c[n+]1[CH2-].[Ir]
InChIInChI=1S/C30H19N2S.C24H34NOSi.Ir/c1-19-13-29-27(16-26(19)28-14-22-5-3-4-6-24(22)18-32(28)2)25-12-11-23(15-30(25)33-29)21-9-7-20(17-31)8-10-21;1-18-12-13-21(26-3)16-22(18)23-15-20(14-19-10-8-7-9-11-19)24(17-25(23)2)27(4,5)6;/h3-16,18H,1-2H2;12-13,15-17,19H,1-2,7-11,14H2,3-6H3;/q2*-1;
InChIKeyIQEDGGDXWAPCEK-UHFFFAOYSA-N
MW1012.41 g/mol
LogP12.66
Rot. Bonds7

About [4-(cyclohexylmethyl)-1-methanidyl-6-(2-methanidyl-5-methoxyphenyl)pyridin-1-ium-3-yl]-trimethylsilane;iridium;4-[7-methanidyl-8-(2-methanidylisoquinolin-2-ium-3-yl)dibenzothiophen-3-yl]benzonitrile

[4-(cyclohexylmethyl)-1-methanidyl-6-(2-methanidyl-5-methoxyphenyl)pyridin-1-ium-3-yl]-trimethylsilane;iridium;4-[7-methanidyl-8-(2-methanidylisoquinolin-2-ium-3-yl)dibenzothiophen-3-yl]benzonitrile (PubChem CID 166574072) has the molecular formula C54H53IrN3OSSi-2 and a molecular weight of 1012.41 g/mol. Its IUPAC name is [4-(cyclohexylmethyl)-1-methanidyl-6-(2-methanidyl-5-methoxyphenyl)pyridin-1-ium-3-yl]-trimethylsilane;iridium;4-[7-methanidyl-8-(2-methanidylisoquinolin-2-ium-3-yl)dibenzothiophen-3-yl]benzonitrile.

Molecular Properties

Compound Name[4-(cyclohexylmethyl)-1-methanidyl-6-(2-methanidyl-5-methoxyphenyl)pyridin-1-ium-3-yl]-trimethylsilane;iridium;4-[7-methanidyl-8-(2-methanidylisoquinolin-2-ium-3-yl)dibenzothiophen-3-yl]benzonitrile
PubChem CID166574072
Molecular FormulaC54H53IrN3OSSi-2
Molecular Weight1012.41 g/mol
Exact Mass1012.33
IUPAC Name[4-(cyclohexylmethyl)-1-methanidyl-6-(2-methanidyl-5-methoxyphenyl)pyridin-1-ium-3-yl]-trimethylsilane;iridium;4-[7-methanidyl-8-(2-methanidylisoquinolin-2-ium-3-yl)dibenzothiophen-3-yl]benzonitrile
SMILES[CH2-]c1cc2sc3cc(-c4ccc(C#N)cc4)ccc3c2cc1-c1cc2ccccc2c[n+]1[CH2-].[CH2-]c1ccc(OC)cc1-c1cc(CC2CCCCC2)c([Si](C)(C)C)c[n+]1[CH2-].[Ir]
InChIInChI=1S/C30H19N2S.C24H34NOSi.Ir/c1-19-13-29-27(16-26(19)28-14-22-5-3-4-6-24(22)18-32(28)2)25-12-11-23(15-30(25)33-29)21-9-7-20(17-31)8-10-21;1-18-12-13-21(26-3)16-22(18)23-15-20(14-19-10-8-7-9-11-19)24(17-25(23)2)27(4,5)6;/h3-16,18H,1-2H2;12-13,15-17,19H,1-2,7-11,14H2,3-6H3;/q2*-1;
InChIKeyIQEDGGDXWAPCEK-UHFFFAOYSA-N
XLogP12.66
TPSA40.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001012.41
LogP ≤ 512.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(cyclopentylmethyl)-1-methanidyl-6-(2-methanidyl-5-phenylphenyl)pyridin-1-ium-3-yl]-trimethylsilane;iridium;1-methanidyl-2-(3-methanidyl-7-naphthalen-1-yldibenzofuran-2-yl)-4-phenylpyridin-1-ium
CID 166578618
[4-(cyclopentylmethyl)-1-methanidyl-6-(2-methanidyl-5-methyl-4-phenylphenyl)pyridin-1-ium-3-yl]-trimethylsilane;2-[7-(2,6-dimethyl-4-pyridinyl)-3-methanidyldibenzofuran-2-yl]-1-methanidyl-4-methyl-5-phenylpyridin-1-ium;iridium
CID 166577638
4-[4-(cyclopentylmethoxy)phenyl]benzonitrile
CID 10039177
1-(cyclononylmethyl)anthracene
CID 173272600
17,35-bis(4-methoxyphenyl)-7,25-dithianonacyclo[19.15.0.03,19.04,16.06,14.08,13.022,34.024,32.026,31]hexatriaconta-1,3,5,8,10,12,14,16,18,20,22(34),23,26,28,30,32,35-heptadecaene
CID 89417541
3-chloro-N-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-N-cyclohexyl-1-benzothiophene-2-carboxamide
CID 71097289
4-(4-cyanophenyl)-2,6-di(dibenzothiophen-3-yl)benzonitrile
CID 146354659
5-cyclohexyl-4-(7-cyclohexyldibenzothiophen-3-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140830106
2,7-bis(4-methoxyphenyl)-[1]benzothiolo[3,2-b][1]benzothiole
CID 126549760
2-(cyclopentylmethoxymethyl)-2-[4-(3-methoxyphenyl)phenyl]imidazolidine;hydrochloride
CID 68568507
[4-(cyclohexylmethyl)-6-[4-(2,6-dimethyl-4-pyridinyl)phenyl]-3-pyridinyl]-trimethylsilane
CID 166576367
2-(cyclohexylmethylsulfanyl)-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile
CID 3131140

Frequently Asked Questions

What is the IUPAC name of [4-(cyclohexylmethyl)-1-methanidyl-6-(2-methanidyl-5-methoxyphenyl)pyridin-1-ium-3-yl]-trimethylsilane;iridium;4-[7-methanidyl-8-(2-methanidylisoquinolin-2-ium-3-yl)dibenzothiophen-3-yl]benzonitrile?
The IUPAC name of [4-(cyclohexylmethyl)-1-methanidyl-6-(2-methanidyl-5-methoxyphenyl)pyridin-1-ium-3-yl]-trimethylsilane;iridium;4-[7-methanidyl-8-(2-methanidylisoquinolin-2-ium-3-yl)dibenzothiophen-3-yl]benzonitrile (CID 166574072) is [4-(cyclohexylmethyl)-1-methanidyl-6-(2-methanidyl-5-methoxyphenyl)pyridin-1-ium-3-yl]-trimethylsilane;iridium;4-[7-methanidyl-8-(2-methanidylisoquinolin-2-ium-3-yl)dibenzothiophen-3-yl]benzonitrile.
What is the SMILES notation for [4-(cyclohexylmethyl)-1-methanidyl-6-(2-methanidyl-5-methoxyphenyl)pyridin-1-ium-3-yl]-trimethylsilane;iridium;4-[7-methanidyl-8-(2-methanidylisoquinolin-2-ium-3-yl)dibenzothiophen-3-yl]benzonitrile?
The canonical SMILES for [4-(cyclohexylmethyl)-1-methanidyl-6-(2-methanidyl-5-methoxyphenyl)pyridin-1-ium-3-yl]-trimethylsilane;iridium;4-[7-methanidyl-8-(2-methanidylisoquinolin-2-ium-3-yl)dibenzothiophen-3-yl]benzonitrile is [CH2-]c1cc2sc3cc(-c4ccc(C#N)cc4)ccc3c2cc1-c1cc2ccccc2c[n+]1[CH2-].[CH2-]c1ccc(OC)cc1-c1cc(CC2CCCCC2)c([Si](C)(C)C)c[n+]1[CH2-].[Ir].
What is the InChIKey of [4-(cyclohexylmethyl)-1-methanidyl-6-(2-methanidyl-5-methoxyphenyl)pyridin-1-ium-3-yl]-trimethylsilane;iridium;4-[7-methanidyl-8-(2-methanidylisoquinolin-2-ium-3-yl)dibenzothiophen-3-yl]benzonitrile?
The InChIKey is IQEDGGDXWAPCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19N2S.C24H34NOSi.Ir/c1-19-13-29-27(16-26(19)28-14-22-5-3-4-6-24(22)18-32(28)2)25-12-11-23(15-30(25)33-29)21-9-7-20(17-31)8-10-21;1-18-12-13-21(26-3)16-22(18)23-15-20(14-19-10-8-7-9-11-19)24(17-25(23)2)27(4,5)6;/h3-16,18H,1-2H2;12-13,15-17,19H,1-2,7-11,14H2,3-6H3;/q2*-1;.
What are the key properties of [4-(cyclohexylmethyl)-1-methanidyl-6-(2-methanidyl-5-methoxyphenyl)pyridin-1-ium-3-yl]-trimethylsilane;iridium;4-[7-methanidyl-8-(2-methanidylisoquinolin-2-ium-3-yl)dibenzothiophen-3-yl]benzonitrile?
[4-(cyclohexylmethyl)-1-methanidyl-6-(2-methanidyl-5-methoxyphenyl)pyridin-1-ium-3-yl]-trimethylsilane;iridium;4-[7-methanidyl-8-(2-methanidylisoquinolin-2-ium-3-yl)dibenzothiophen-3-yl]benzonitrile has a molecular weight of 1012.41 g/mol, XLogP of 12.66, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyclohexylmethyl)-1-methanidyl-6-(2-methanidyl-5-methoxyphenyl)pyridin-1-ium-3-yl]-trimethylsilane;iridium;4-[7-methanidyl-8-(2-methanidylisoquinolin-2-ium-3-yl)dibenzothiophen-3-yl]benzonitrile is sourced from PubChem (CID 166574072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).