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

C56H52IrN2OSi-2 — CID 166577311

IUPACiridium;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
SMILES[CH2-]c1cc(-c2ccccc2)ccc1-c1ccc([Si](C)(C)C)c[n+]1[CH2-].[CH2-]c1cc(C)c2c(oc3ccc(-c4ccccc4)cc32)c1-c1cc(C(C)c2ccccc2)cc[n+]1[CH2-].[Ir]
InChIInChI=1S/C34H28NO.C22H24NSi.Ir/c1-22-19-23(2)33(30-21-27(17-18-35(30)4)24(3)25-11-7-5-8-12-25)34-32(22)29-20-28(15-16-31(29)36-34)26-13-9-6-10-14-26;1-17-15-19(18-9-7-6-8-10-18)11-13-21(17)22-14-12-20(16-23(22)2)24(3,4)5;/h5-21,24H,2,4H2,1,3H3;6-16H,1-2H2,3-5H3;/q2*-1;
InChIKeyXJBHMTGFUXNHRM-UHFFFAOYSA-N
MW989.35 g/mol
LogP13.16
Rot. Bonds7

About 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

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 (PubChem CID 166577311) has the molecular formula C56H52IrN2OSi-2 and a molecular weight of 989.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameiridium;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
PubChem CID166577311
Molecular FormulaC56H52IrN2OSi-2
Molecular Weight989.35 g/mol
Exact Mass989.35
IUPAC Nameiridium;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
SMILES[CH2-]c1cc(-c2ccccc2)ccc1-c1ccc([Si](C)(C)C)c[n+]1[CH2-].[CH2-]c1cc(C)c2c(oc3ccc(-c4ccccc4)cc32)c1-c1cc(C(C)c2ccccc2)cc[n+]1[CH2-].[Ir]
InChIInChI=1S/C34H28NO.C22H24NSi.Ir/c1-22-19-23(2)33(30-21-27(17-18-35(30)4)24(3)25-11-7-5-8-12-25)34-32(22)29-20-28(15-16-31(29)36-34)26-13-9-6-10-14-26;1-17-15-19(18-9-7-6-8-10-18)11-13-21(17)22-14-12-20(16-23(22)2)24(3,4)5;/h5-21,24H,2,4H2,1,3H3;6-16H,1-2H2,3-5H3;/q2*-1;
InChIKeyXJBHMTGFUXNHRM-UHFFFAOYSA-N
XLogP13.16
TPSA20.90 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500989.35
LogP ≤ 513.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-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 with MolForge

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Related Compounds

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
4-(2,2-dimethylpropyl)-1-methanidyl-2-(3-methanidyl-7-phenyldibenzofuran-4-yl)pyridin-1-ium;iridium;[1-methanidyl-6-(2-methanidylphenyl)pyridin-1-ium-3-yl]-trimethylgermane
CID 166574463
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
4-(1-phenylethyl)-2-[8-(4-phenylphenyl)dibenzofuran-4-yl]pyridine
CID 166575689
2-[4-[1-(4-dibenzofuran-4-ylphenyl)ethyl]phenyl]dibenzofuran
CID 174178018
2-(1,3-dimethyldibenzofuran-4-yl)-1-methyl-4-propan-2-ylpyridin-1-ium
CID 140813540
[4-[4-[3-(4-dibenzofuran-2-ylphenyl)phenyl]phenyl]phenyl]-trimethylsilane
CID 171056465
4-[4-[1-(4-phenylphenyl)ethyl]phenyl]dibenzofuran
CID 174178014
(2-dibenzofuran-2-yl-4-phenylquinolin-6-yl)-trimethylsilane
CID 156675686
2-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-yl]-4,6-diphenylpyrimidine
CID 176787702
5-phenyl-16-(5-phenyl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaen-16-yl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene
CID 58004094
17-phenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 146440204

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [CH2-]c1cc(-c2ccccc2)ccc1-c1ccc([Si](C)(C)C)c[n+]1[CH2-].[CH2-]c1cc(C)c2c(oc3ccc(-c4ccccc4)cc32)c1-c1cc(C(C)c2ccccc2)cc[n+]1[CH2-].[Ir].
What is the InChIKey of 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?
The InChIKey is XJBHMTGFUXNHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28NO.C22H24NSi.Ir/c1-22-19-23(2)33(30-21-27(17-18-35(30)4)24(3)25-11-7-5-8-12-25)34-32(22)29-20-28(15-16-31(29)36-34)26-13-9-6-10-14-26;1-17-15-19(18-9-7-6-8-10-18)11-13-21(17)22-14-12-20(16-23(22)2)24(3,4)5;/h5-21,24H,2,4H2,1,3H3;6-16H,1-2H2,3-5H3;/q2*-1;.
What are the key properties of 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?
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 has a molecular weight of 989.35 g/mol, XLogP of 13.16, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166577311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).