iridium;1-methanidyl-2-(3-methanidyl-6-methyl-8-phenyldibenzofuran-4-yl)-5-methyl-4-propan-2-ylpyridin-1-ium;3-methanidyl-4-(1-methanidyl-4-propan-2-yl-5-trimethylsilylpyridin-1-ium-2-yl)benzonitrile

C50H53IrN3OSi-2 — CID 166577383

IUPACiridium;1-methanidyl-2-(3-methanidyl-6-methyl-8-phenyldibenzofuran-4-yl)-5-methyl-4-propan-2-ylpyridin-1-ium;3-methanidyl-4-(1-methanidyl-4-propan-2-yl-5-trimethylsilylpyridin-1-ium-2-yl)benzonitrile
SMILES[CH2-]c1cc(C#N)ccc1-c1cc(C(C)C)c([Si](C)(C)C)c[n+]1[CH2-].[CH2-]c1ccc2c(oc3c(C)cc(-c4ccccc4)cc32)c1-c1cc(C(C)C)c(C)c[n+]1[CH2-].[Ir]
InChIInChI=1S/C30H28NO.C20H25N2Si.Ir/c1-18(2)25-16-27(31(6)17-21(25)5)28-19(3)12-13-24-26-15-23(22-10-8-7-9-11-22)14-20(4)29(26)32-30(24)28;1-14(2)18-11-19(22(4)13-20(18)23(5,6)7)17-9-8-16(12-21)10-15(17)3;/h7-18H,3,6H2,1-2,4-5H3;8-11,13-14H,3-4H2,1-2,5-7H3;/q2*-1;
InChIKeyWSDVQXUUHFSHST-UHFFFAOYSA-N
MW932.30 g/mol
LogP11.77
Rot. Bonds6

About iridium;1-methanidyl-2-(3-methanidyl-6-methyl-8-phenyldibenzofuran-4-yl)-5-methyl-4-propan-2-ylpyridin-1-ium;3-methanidyl-4-(1-methanidyl-4-propan-2-yl-5-trimethylsilylpyridin-1-ium-2-yl)benzonitrile

iridium;1-methanidyl-2-(3-methanidyl-6-methyl-8-phenyldibenzofuran-4-yl)-5-methyl-4-propan-2-ylpyridin-1-ium;3-methanidyl-4-(1-methanidyl-4-propan-2-yl-5-trimethylsilylpyridin-1-ium-2-yl)benzonitrile (PubChem CID 166577383) has the molecular formula C50H53IrN3OSi-2 and a molecular weight of 932.30 g/mol. Its IUPAC name is iridium;1-methanidyl-2-(3-methanidyl-6-methyl-8-phenyldibenzofuran-4-yl)-5-methyl-4-propan-2-ylpyridin-1-ium;3-methanidyl-4-(1-methanidyl-4-propan-2-yl-5-trimethylsilylpyridin-1-ium-2-yl)benzonitrile.

Molecular Properties

Compound Nameiridium;1-methanidyl-2-(3-methanidyl-6-methyl-8-phenyldibenzofuran-4-yl)-5-methyl-4-propan-2-ylpyridin-1-ium;3-methanidyl-4-(1-methanidyl-4-propan-2-yl-5-trimethylsilylpyridin-1-ium-2-yl)benzonitrile
PubChem CID166577383
Molecular FormulaC50H53IrN3OSi-2
Molecular Weight932.30 g/mol
Exact Mass932.36
IUPAC Nameiridium;1-methanidyl-2-(3-methanidyl-6-methyl-8-phenyldibenzofuran-4-yl)-5-methyl-4-propan-2-ylpyridin-1-ium;3-methanidyl-4-(1-methanidyl-4-propan-2-yl-5-trimethylsilylpyridin-1-ium-2-yl)benzonitrile
SMILES[CH2-]c1cc(C#N)ccc1-c1cc(C(C)C)c([Si](C)(C)C)c[n+]1[CH2-].[CH2-]c1ccc2c(oc3c(C)cc(-c4ccccc4)cc32)c1-c1cc(C(C)C)c(C)c[n+]1[CH2-].[Ir]
InChIInChI=1S/C30H28NO.C20H25N2Si.Ir/c1-18(2)25-16-27(31(6)17-21(25)5)28-19(3)12-13-24-26-15-23(22-10-8-7-9-11-22)14-20(4)29(26)32-30(24)28;1-14(2)18-11-19(22(4)13-20(18)23(5,6)7)17-9-8-16(12-21)10-15(17)3;/h7-18H,3,6H2,1-2,4-5H3;8-11,13-14H,3-4H2,1-2,5-7H3;/q2*-1;
InChIKeyWSDVQXUUHFSHST-UHFFFAOYSA-N
XLogP11.77
TPSA44.69 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500932.30
LogP ≤ 511.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

Analyze iridium;1-methanidyl-2-(3-methanidyl-6-methyl-8-phenyldibenzofuran-4-yl)-5-methyl-4-propan-2-ylpyridin-1-ium;3-methanidyl-4-(1-methanidyl-4-propan-2-yl-5-trimethylsilylpyridin-1-ium-2-yl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(1,6-dimethyl-4-phenylpyridin-1-ium-2-yl)-7-methyl-4-phenyldibenzofuran-2-carbonitrile;6-(1,6-dimethyl-4-propan-2-yl-5-trimethylsilylpyridin-1-ium-2-yl)-7-methyl-4-phenyldibenzofuran-2-carbonitrile;6-(1,6-dimethyl-5-propan-2-yl-4-trimethylsilylpyridin-1-ium-2-yl)-7-methyl-4-phenyldibenzofuran-2-carbonitrile;7-methyl-4-phenyl-6-(1,4,6-trimethyl-5-trimethylsilylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile
CID 163961961
iridium;1-methanidyl-2-(3-methanidyl-1-methyl-8-phenyldibenzofuran-4-yl)-4-(1-phenylethyl)pyridin-1-ium;[1-methanidyl-6-(2-methanidyl-4-phenylphenyl)pyridin-1-ium-3-yl]-trimethylsilane
CID 166577311
2-(1,7-difluoro-3-methyl-6-phenyldibenzofuran-4-yl)-1,5-dimethyl-4-propan-2-ylpyridin-1-ium
CID 153464345
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-phenyl-2-propan-2-yldibenzofuran-4-carbonitrile
CID 170253674
4-(2,2-dimethylpropyl)-1-methanidyl-2-[3-methanidyl-8-(4-methylphenyl)dibenzofuran-4-yl]pyridin-1-ium;iridium;[1-methanidyl-6-(2-methanidyl-4-propan-2-ylphenyl)pyridin-1-ium-3-yl]-trimethylsilane
CID 166578900
iridium;1-methanidyl-2-[3-methanidyl-7-(2-phenylphenyl)dibenzofuran-2-yl]-4-(1-phenylethyl)pyridin-1-ium;[1-methanidyl-6-(2-methanidyl-4-phenylphenyl)-4-methylpyridin-1-ium-3-yl]-trimethylsilane
CID 166573324
iridium;1-methanidyl-2-(3-methanidyl-8-phenyldibenzofuran-4-yl)-4-(3-methylbutan-2-yl)pyridin-1-ium;[1-methanidyl-6-(2-methanidylphenyl)pyridin-1-ium-3-yl]-trimethylgermane
CID 166574458
6-[4-fluoro-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-4-(4-phenylphenyl)dibenzofuran-2-carbonitrile
CID 169283116
18-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]-7-(trideuteriomethyl)benzimidazol-2-yl]-15-(trideuteriomethyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene-7-carbonitrile
CID 176617875
7-methyl-3-phenyl-6-(1,4,5-trimethylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 165386213
4-methyl-2,6,8-triphenyldibenzofuran
CID 71273276
2-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1,4-dimethyl-5-propan-2-ylpyridin-1-ium
CID 167357630

Frequently Asked Questions

What is the IUPAC name of iridium;1-methanidyl-2-(3-methanidyl-6-methyl-8-phenyldibenzofuran-4-yl)-5-methyl-4-propan-2-ylpyridin-1-ium;3-methanidyl-4-(1-methanidyl-4-propan-2-yl-5-trimethylsilylpyridin-1-ium-2-yl)benzonitrile?
The IUPAC name of iridium;1-methanidyl-2-(3-methanidyl-6-methyl-8-phenyldibenzofuran-4-yl)-5-methyl-4-propan-2-ylpyridin-1-ium;3-methanidyl-4-(1-methanidyl-4-propan-2-yl-5-trimethylsilylpyridin-1-ium-2-yl)benzonitrile (CID 166577383) is iridium;1-methanidyl-2-(3-methanidyl-6-methyl-8-phenyldibenzofuran-4-yl)-5-methyl-4-propan-2-ylpyridin-1-ium;3-methanidyl-4-(1-methanidyl-4-propan-2-yl-5-trimethylsilylpyridin-1-ium-2-yl)benzonitrile.
What is the SMILES notation for iridium;1-methanidyl-2-(3-methanidyl-6-methyl-8-phenyldibenzofuran-4-yl)-5-methyl-4-propan-2-ylpyridin-1-ium;3-methanidyl-4-(1-methanidyl-4-propan-2-yl-5-trimethylsilylpyridin-1-ium-2-yl)benzonitrile?
The canonical SMILES for iridium;1-methanidyl-2-(3-methanidyl-6-methyl-8-phenyldibenzofuran-4-yl)-5-methyl-4-propan-2-ylpyridin-1-ium;3-methanidyl-4-(1-methanidyl-4-propan-2-yl-5-trimethylsilylpyridin-1-ium-2-yl)benzonitrile is [CH2-]c1cc(C#N)ccc1-c1cc(C(C)C)c([Si](C)(C)C)c[n+]1[CH2-].[CH2-]c1ccc2c(oc3c(C)cc(-c4ccccc4)cc32)c1-c1cc(C(C)C)c(C)c[n+]1[CH2-].[Ir].
What is the InChIKey of iridium;1-methanidyl-2-(3-methanidyl-6-methyl-8-phenyldibenzofuran-4-yl)-5-methyl-4-propan-2-ylpyridin-1-ium;3-methanidyl-4-(1-methanidyl-4-propan-2-yl-5-trimethylsilylpyridin-1-ium-2-yl)benzonitrile?
The InChIKey is WSDVQXUUHFSHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28NO.C20H25N2Si.Ir/c1-18(2)25-16-27(31(6)17-21(25)5)28-19(3)12-13-24-26-15-23(22-10-8-7-9-11-22)14-20(4)29(26)32-30(24)28;1-14(2)18-11-19(22(4)13-20(18)23(5,6)7)17-9-8-16(12-21)10-15(17)3;/h7-18H,3,6H2,1-2,4-5H3;8-11,13-14H,3-4H2,1-2,5-7H3;/q2*-1;.
What are the key properties of iridium;1-methanidyl-2-(3-methanidyl-6-methyl-8-phenyldibenzofuran-4-yl)-5-methyl-4-propan-2-ylpyridin-1-ium;3-methanidyl-4-(1-methanidyl-4-propan-2-yl-5-trimethylsilylpyridin-1-ium-2-yl)benzonitrile?
iridium;1-methanidyl-2-(3-methanidyl-6-methyl-8-phenyldibenzofuran-4-yl)-5-methyl-4-propan-2-ylpyridin-1-ium;3-methanidyl-4-(1-methanidyl-4-propan-2-yl-5-trimethylsilylpyridin-1-ium-2-yl)benzonitrile has a molecular weight of 932.30 g/mol, XLogP of 11.77, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;1-methanidyl-2-(3-methanidyl-6-methyl-8-phenyldibenzofuran-4-yl)-5-methyl-4-propan-2-ylpyridin-1-ium;3-methanidyl-4-(1-methanidyl-4-propan-2-yl-5-trimethylsilylpyridin-1-ium-2-yl)benzonitrile is sourced from PubChem (CID 166577383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).