4-(2-cyclopentylpropan-2-yl)-2-[9-fluoro-7-(2,3,4,5,6-pentadeuteriophenyl)-3H-dibenzothiophen-3-id-2-yl]pyridine;iridium;trimethyl-[6-(2H-naphthalen-2-id-1-yl)-3-pyridinyl]germane

C49H45FGeIrN2S-2 — CID 166577120

IUPAC4-(2-cyclopentylpropan-2-yl)-2-[9-fluoro-7-(2,3,4,5,6-pentadeuteriophenyl)-3H-dibenzothiophen-3-id-2-yl]pyridine;iridium;trimethyl-[6-(2H-naphthalen-2-id-1-yl)-3-pyridinyl]germane
SMILESC[Ge](C)(C)c1ccc(-c2[c-]ccc3ccccc23)nc1.[2H]c1c([2H])c([2H])c(-c2cc(F)c3c(c2)sc2c[c-]c(-c4cc(C(C)(C)C5CCCC5)ccn4)cc23)c([2H])c1[2H].[Ir]
InChIInChI=1S/C31H27FNS.C18H18GeN.Ir/c1-31(2,23-10-6-7-11-23)24-14-15-33-27(19-24)21-12-13-28-25(16-21)30-26(32)17-22(18-29(30)34-28)20-8-4-3-5-9-20;1-19(2,3)15-11-12-18(20-13-15)17-10-6-8-14-7-4-5-9-16(14)17;/h3-5,8-9,13-19,23H,6-7,10-11H2,1-2H3;4-9,11-13H,1-3H3;/q2*-1;/i3D,4D,5D,8D,9D;;
InChIKeyOXTOPTABSONVGM-SPMXZUAZSA-N
MW982.84 g/mol
LogP13.44
Rot. Bonds6

About 4-(2-cyclopentylpropan-2-yl)-2-[9-fluoro-7-(2,3,4,5,6-pentadeuteriophenyl)-3H-dibenzothiophen-3-id-2-yl]pyridine;iridium;trimethyl-[6-(2H-naphthalen-2-id-1-yl)-3-pyridinyl]germane

4-(2-cyclopentylpropan-2-yl)-2-[9-fluoro-7-(2,3,4,5,6-pentadeuteriophenyl)-3H-dibenzothiophen-3-id-2-yl]pyridine;iridium;trimethyl-[6-(2H-naphthalen-2-id-1-yl)-3-pyridinyl]germane (PubChem CID 166577120) has the molecular formula C49H45FGeIrN2S-2 and a molecular weight of 982.84 g/mol. Its IUPAC name is 4-(2-cyclopentylpropan-2-yl)-2-[9-fluoro-7-(2,3,4,5,6-pentadeuteriophenyl)-3H-dibenzothiophen-3-id-2-yl]pyridine;iridium;trimethyl-[6-(2H-naphthalen-2-id-1-yl)-3-pyridinyl]germane.

Molecular Properties

Compound Name4-(2-cyclopentylpropan-2-yl)-2-[9-fluoro-7-(2,3,4,5,6-pentadeuteriophenyl)-3H-dibenzothiophen-3-id-2-yl]pyridine;iridium;trimethyl-[6-(2H-naphthalen-2-id-1-yl)-3-pyridinyl]germane
PubChem CID166577120
Molecular FormulaC49H45FGeIrN2S-2
Molecular Weight982.84 g/mol
Exact Mass984.25
IUPAC Name4-(2-cyclopentylpropan-2-yl)-2-[9-fluoro-7-(2,3,4,5,6-pentadeuteriophenyl)-3H-dibenzothiophen-3-id-2-yl]pyridine;iridium;trimethyl-[6-(2H-naphthalen-2-id-1-yl)-3-pyridinyl]germane
SMILESC[Ge](C)(C)c1ccc(-c2[c-]ccc3ccccc23)nc1.[2H]c1c([2H])c([2H])c(-c2cc(F)c3c(c2)sc2c[c-]c(-c4cc(C(C)(C)C5CCCC5)ccn4)cc23)c([2H])c1[2H].[Ir]
InChIInChI=1S/C31H27FNS.C18H18GeN.Ir/c1-31(2,23-10-6-7-11-23)24-14-15-33-27(19-24)21-12-13-28-25(16-21)30-26(32)17-22(18-29(30)34-28)20-8-4-3-5-9-20;1-19(2,3)15-11-12-18(20-13-15)17-10-6-8-14-7-4-5-9-16(14)17;/h3-5,8-9,13-19,23H,6-7,10-11H2,1-2H3;4-9,11-13H,1-3H3;/q2*-1;/i3D,4D,5D,8D,9D;;
InChIKeyOXTOPTABSONVGM-SPMXZUAZSA-N
XLogP13.44
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500982.84
LogP ≤ 513.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(2-cyclopentylpropan-2-yl)-2-[9-fluoro-7-(2,3,4,5,6-pentadeuteriophenyl)-3H-dibenzothiophen-3-id-2-yl]pyridine;iridium;trimethyl-[6-(2H-naphthalen-2-id-1-yl)-3-pyridinyl]germane with MolForge

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Related Compounds

4-(2-cyclopentylpropan-2-yl)-2-(9-fluoro-7-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;trimethyl-[4-methyl-6-(2H-naphthalen-2-id-1-yl)-3-pyridinyl]silane
CID 169039275
4-(cyclopentylmethyl)-2-(9-fluoro-3H-dibenzothiophen-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 164712443
4-(2-cyclopentylpropan-2-yl)-2-(7-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium
CID 155610439
4-tert-butyl-2-(9-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 166577225
4-(2,2-dimethylpropyl)-2-[7-(4-fluorophenyl)-2H-dibenzofuran-2-id-3-yl]pyridine;iridium;trimethyl-[6-(2H-naphthalen-2-id-1-yl)-3-pyridinyl]germane
CID 169038685
4-(2-cyclopentylpropan-2-yl)-2-[1-(4-fluoro-3,5-dimethylphenyl)-4H-dibenzofuran-4-id-3-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 166576531
4-(2-cyclopentylpropan-2-yl)-2-[7-(2-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166573768
4-(2-cyclopentylpropan-2-yl)-2-(1-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane
CID 166577448
iridium;2-(9-phenyl-3H-dibenzothiophen-3-id-2-yl)-4-propan-2-ylpyridine;trimethyl-[6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]germane
CID 166574198
4-(cyclohexylmethyl)-2-(8-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 169038565
4-(2-cyclopentylpropan-2-yl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-[6-(2H-naphthalen-2-id-1-yl)-4-propan-2-yl-3-pyridinyl]silane
CID 166576131
4-(2-cyclopentylpropan-2-yl)-2-(1-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 166575437

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclopentylpropan-2-yl)-2-[9-fluoro-7-(2,3,4,5,6-pentadeuteriophenyl)-3H-dibenzothiophen-3-id-2-yl]pyridine;iridium;trimethyl-[6-(2H-naphthalen-2-id-1-yl)-3-pyridinyl]germane?
The IUPAC name of 4-(2-cyclopentylpropan-2-yl)-2-[9-fluoro-7-(2,3,4,5,6-pentadeuteriophenyl)-3H-dibenzothiophen-3-id-2-yl]pyridine;iridium;trimethyl-[6-(2H-naphthalen-2-id-1-yl)-3-pyridinyl]germane (CID 166577120) is 4-(2-cyclopentylpropan-2-yl)-2-[9-fluoro-7-(2,3,4,5,6-pentadeuteriophenyl)-3H-dibenzothiophen-3-id-2-yl]pyridine;iridium;trimethyl-[6-(2H-naphthalen-2-id-1-yl)-3-pyridinyl]germane.
What is the SMILES notation for 4-(2-cyclopentylpropan-2-yl)-2-[9-fluoro-7-(2,3,4,5,6-pentadeuteriophenyl)-3H-dibenzothiophen-3-id-2-yl]pyridine;iridium;trimethyl-[6-(2H-naphthalen-2-id-1-yl)-3-pyridinyl]germane?
The canonical SMILES for 4-(2-cyclopentylpropan-2-yl)-2-[9-fluoro-7-(2,3,4,5,6-pentadeuteriophenyl)-3H-dibenzothiophen-3-id-2-yl]pyridine;iridium;trimethyl-[6-(2H-naphthalen-2-id-1-yl)-3-pyridinyl]germane is C[Ge](C)(C)c1ccc(-c2[c-]ccc3ccccc23)nc1.[2H]c1c([2H])c([2H])c(-c2cc(F)c3c(c2)sc2c[c-]c(-c4cc(C(C)(C)C5CCCC5)ccn4)cc23)c([2H])c1[2H].[Ir].
What is the InChIKey of 4-(2-cyclopentylpropan-2-yl)-2-[9-fluoro-7-(2,3,4,5,6-pentadeuteriophenyl)-3H-dibenzothiophen-3-id-2-yl]pyridine;iridium;trimethyl-[6-(2H-naphthalen-2-id-1-yl)-3-pyridinyl]germane?
The InChIKey is OXTOPTABSONVGM-SPMXZUAZSA-N. The full InChI is InChI=1S/C31H27FNS.C18H18GeN.Ir/c1-31(2,23-10-6-7-11-23)24-14-15-33-27(19-24)21-12-13-28-25(16-21)30-26(32)17-22(18-29(30)34-28)20-8-4-3-5-9-20;1-19(2,3)15-11-12-18(20-13-15)17-10-6-8-14-7-4-5-9-16(14)17;/h3-5,8-9,13-19,23H,6-7,10-11H2,1-2H3;4-9,11-13H,1-3H3;/q2*-1;/i3D,4D,5D,8D,9D;;.
What are the key properties of 4-(2-cyclopentylpropan-2-yl)-2-[9-fluoro-7-(2,3,4,5,6-pentadeuteriophenyl)-3H-dibenzothiophen-3-id-2-yl]pyridine;iridium;trimethyl-[6-(2H-naphthalen-2-id-1-yl)-3-pyridinyl]germane?
4-(2-cyclopentylpropan-2-yl)-2-[9-fluoro-7-(2,3,4,5,6-pentadeuteriophenyl)-3H-dibenzothiophen-3-id-2-yl]pyridine;iridium;trimethyl-[6-(2H-naphthalen-2-id-1-yl)-3-pyridinyl]germane has a molecular weight of 982.84 g/mol, XLogP of 13.44, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclopentylpropan-2-yl)-2-[9-fluoro-7-(2,3,4,5,6-pentadeuteriophenyl)-3H-dibenzothiophen-3-id-2-yl]pyridine;iridium;trimethyl-[6-(2H-naphthalen-2-id-1-yl)-3-pyridinyl]germane is sourced from PubChem (CID 166577120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).