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

C46H48GeIrN2O-2 — CID 166574463

IUPAC4-(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
SMILES[CH2-]c1ccc2c(oc3cc(-c4ccccc4)ccc32)c1-c1cc(CC(C)(C)C)cc[n+]1[CH2-].[CH2-]c1ccccc1-c1ccc([Ge](C)(C)C)c[n+]1[CH2-].[Ir]
InChIInChI=1S/C30H28NO.C16H20GeN.Ir/c1-20-11-13-25-24-14-12-23(22-9-7-6-8-10-22)18-27(24)32-29(25)28(20)26-17-21(15-16-31(26)5)19-30(2,3)4;1-13-8-6-7-9-15(13)16-11-10-14(12-18(16)5)17(2,3)4;/h6-18H,1,5,19H2,2-4H3;6-12H,1,5H2,2-4H3;/q2*-1;
InChIKeyNPZJGXPGQRRSEZ-UHFFFAOYSA-N
MW909.73 g/mol
LogP10.62
Rot. Bonds5

About 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

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 (PubChem CID 166574463) has the molecular formula C46H48GeIrN2O-2 and a molecular weight of 909.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID166574463
Molecular FormulaC46H48GeIrN2O-2
Molecular Weight909.73 g/mol
Exact Mass911.26
IUPAC Name4-(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
SMILES[CH2-]c1ccc2c(oc3cc(-c4ccccc4)ccc32)c1-c1cc(CC(C)(C)C)cc[n+]1[CH2-].[CH2-]c1ccccc1-c1ccc([Ge](C)(C)C)c[n+]1[CH2-].[Ir]
InChIInChI=1S/C30H28NO.C16H20GeN.Ir/c1-20-11-13-25-24-14-12-23(22-9-7-6-8-10-22)18-27(24)32-29(25)28(20)26-17-21(15-16-31(26)5)19-30(2,3)4;1-13-8-6-7-9-15(13)16-11-10-14(12-18(16)5)17(2,3)4;/h6-18H,1,5,19H2,2-4H3;6-12H,1,5H2,2-4H3;/q2*-1;
InChIKeyNPZJGXPGQRRSEZ-UHFFFAOYSA-N
XLogP10.62
TPSA20.90 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500909.73
LogP ≤ 510.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 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 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-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
6-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-3-(4-phenylphenyl)dibenzofuran-4-carbonitrile
CID 164849720
5-tert-butyl-1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)-4-(4-phenylphenyl)pyridin-1-ium
CID 171723653
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
4-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,6-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium
CID 171724036
5-(2,2-dimethylpropyl)-1-methyl-2-(3-methyl-6-phenyldibenzofuran-4-yl)pyridin-1-ium
CID 167357424
4-(2,2-dimethylpropyl)-1-methyl-2-(3,11,11-trimethylfluoreno[3,2-b][1]benzofuran-4-yl)pyridin-1-ium
CID 167357812
4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)pyridin-1-ium
CID 169301286
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
4-[2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium
CID 171723679
3-[3-(2,2-dimethylpropyl)phenyl]dibenzofuran
CID 156573505

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [CH2-]c1ccc2c(oc3cc(-c4ccccc4)ccc32)c1-c1cc(CC(C)(C)C)cc[n+]1[CH2-].[CH2-]c1ccccc1-c1ccc([Ge](C)(C)C)c[n+]1[CH2-].[Ir].
What is the InChIKey of 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?
The InChIKey is NPZJGXPGQRRSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28NO.C16H20GeN.Ir/c1-20-11-13-25-24-14-12-23(22-9-7-6-8-10-22)18-27(24)32-29(25)28(20)26-17-21(15-16-31(26)5)19-30(2,3)4;1-13-8-6-7-9-15(13)16-11-10-14(12-18(16)5)17(2,3)4;/h6-18H,1,5,19H2,2-4H3;6-12H,1,5H2,2-4H3;/q2*-1;.
What are the key properties of 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?
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 has a molecular weight of 909.73 g/mol, XLogP of 10.62, 5 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-7-phenyldibenzofuran-4-yl)pyridin-1-ium;iridium;[1-methanidyl-6-(2-methanidylphenyl)pyridin-1-ium-3-yl]-trimethylgermane is sourced from PubChem (CID 166574463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).