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

C50H56IrN2OSi-2 — CID 166578900

IUPAC4-(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
SMILES[CH2-]c1cc(C(C)C)ccc1-c1ccc([Si](C)(C)C)c[n+]1[CH2-].[CH2-]c1ccc2c(oc3ccc(-c4ccc(C)cc4)cc32)c1-c1cc(CC(C)(C)C)cc[n+]1[CH2-].[Ir]
InChIInChI=1S/C31H30NO.C19H26NSi.Ir/c1-20-7-10-23(11-8-20)24-12-14-28-26(18-24)25-13-9-21(2)29(30(25)33-28)27-17-22(15-16-32(27)6)19-31(3,4)5;1-14(2)16-8-10-18(15(3)12-16)19-11-9-17(13-20(19)4)21(5,6)7;/h7-18H,2,6,19H2,1,3-5H3;8-14H,3-4H2,1-2,5-7H3;/q2*-1;
InChIKeyKLBIPLJFPKFRPW-UHFFFAOYSA-N
MW921.31 g/mol
LogP12.06
Rot. Bonds6

About 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

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 (PubChem CID 166578900) has the molecular formula C50H56IrN2OSi-2 and a molecular weight of 921.31 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID166578900
Molecular FormulaC50H56IrN2OSi-2
Molecular Weight921.31 g/mol
Exact Mass921.38
IUPAC Name4-(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
SMILES[CH2-]c1cc(C(C)C)ccc1-c1ccc([Si](C)(C)C)c[n+]1[CH2-].[CH2-]c1ccc2c(oc3ccc(-c4ccc(C)cc4)cc32)c1-c1cc(CC(C)(C)C)cc[n+]1[CH2-].[Ir]
InChIInChI=1S/C31H30NO.C19H26NSi.Ir/c1-20-7-10-23(11-8-20)24-12-14-28-26(18-24)25-13-9-21(2)29(30(25)33-28)27-17-22(15-16-32(27)6)19-31(3,4)5;1-14(2)16-8-10-18(15(3)12-16)19-11-9-17(13-20(19)4)21(5,6)7;/h7-18H,2,6,19H2,1,3-5H3;8-14H,3-4H2,1-2,5-7H3;/q2*-1;
InChIKeyKLBIPLJFPKFRPW-UHFFFAOYSA-N
XLogP12.06
TPSA20.90 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.31
LogP ≤ 512.06
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 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 with MolForge

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Related Compounds

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-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
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
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
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
6-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-3-(4-phenylphenyl)dibenzofuran-4-carbonitrile
CID 164849720
6-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-3-naphthalen-2-yldibenzofuran-4-carbonitrile
CID 164850024
trimethyl-[6-(5-propan-2-yl-2-pyridinyl)dibenzofuran-2-yl]silane
CID 155608254
4-(2,2-dimethylpropyl)-1-methyl-2-(3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)pyridin-1-ium
CID 167357541
4-(2,2-dimethylpropyl)-1-methyl-2-(3,11,11-trimethylfluoreno[3,2-b][1]benzofuran-4-yl)pyridin-1-ium
CID 167357812
4-(2,2-dimethylpropyl)-2-[7-(4-methylphenyl)-3H-dibenzofuran-3-id-2-yl]pyridine;iridium;trimethyl-[6-(4-propan-2-ylbenzene-6-id-1-yl)-3-pyridinyl]germane
CID 166576333
8-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-4-fluoro-7-methyl-2-(4-phenylphenyl)-[1]benzofuro[2,3-b]pyridine
CID 164849883

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [CH2-]c1cc(C(C)C)ccc1-c1ccc([Si](C)(C)C)c[n+]1[CH2-].[CH2-]c1ccc2c(oc3ccc(-c4ccc(C)cc4)cc32)c1-c1cc(CC(C)(C)C)cc[n+]1[CH2-].[Ir].
What is the InChIKey of 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?
The InChIKey is KLBIPLJFPKFRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30NO.C19H26NSi.Ir/c1-20-7-10-23(11-8-20)24-12-14-28-26(18-24)25-13-9-21(2)29(30(25)33-28)27-17-22(15-16-32(27)6)19-31(3,4)5;1-14(2)16-8-10-18(15(3)12-16)19-11-9-17(13-20(19)4)21(5,6)7;/h7-18H,2,6,19H2,1,3-5H3;8-14H,3-4H2,1-2,5-7H3;/q2*-1;.
What are the key properties of 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?
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 has a molecular weight of 921.31 g/mol, XLogP of 12.06, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166578900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).