[6-(3H-dibenzothiophen-3-id-2-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]-trimethylgermane;iridium;8-(5,5,8,8-tetradeuterio-6,7-dihydroisoquinolin-3-yl)-2,5-bis(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide

C47H47GeIrN3OS-2 — CID 155612010

IUPAC[6-(3H-dibenzothiophen-3-id-2-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]-trimethylgermane;iridium;8-(5,5,8,8-tetradeuterio-6,7-dihydroisoquinolin-3-yl)-2,5-bis(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
SMILES[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc4c(cn3)C([2H])([2H])CCC4([2H])[2H])[c-]cc(C([2H])([2H])[2H])c12.[2H]C([2H])(c1cc(-c2[c-]cc3sc4ccccc4c3c2)ncc1[Ge](C)(C)C)C(C)(C)C.[Ir]
InChIInChI=1S/C25H28GeNS.C22H19N2O.Ir/c1-25(2,3)15-18-14-22(27-16-21(18)26(4,5)6)17-11-12-24-20(13-17)19-9-7-8-10-23(19)28-24;1-13-7-9-17(19-11-15-5-3-4-6-16(15)12-23-19)21-20(13)18-10-8-14(2)24-22(18)25-21;/h7-10,12-14,16H,15H2,1-6H3;7-8,10-12H,3-6H2,1-2H3;/q2*-1;/i15D2;1D3,2D3,5D2,6D2;
InChIKeySQWZHVPBBWPMQZ-LVESKWHBSA-N
MW978.88 g/mol
LogP12.39
Rot. Bonds6

About [6-(3H-dibenzothiophen-3-id-2-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]-trimethylgermane;iridium;8-(5,5,8,8-tetradeuterio-6,7-dihydroisoquinolin-3-yl)-2,5-bis(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide

[6-(3H-dibenzothiophen-3-id-2-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]-trimethylgermane;iridium;8-(5,5,8,8-tetradeuterio-6,7-dihydroisoquinolin-3-yl)-2,5-bis(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide (PubChem CID 155612010) has the molecular formula C47H47GeIrN3OS-2 and a molecular weight of 978.88 g/mol. Its IUPAC name is [6-(3H-dibenzothiophen-3-id-2-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]-trimethylgermane;iridium;8-(5,5,8,8-tetradeuterio-6,7-dihydroisoquinolin-3-yl)-2,5-bis(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide.

Molecular Properties

Compound Name[6-(3H-dibenzothiophen-3-id-2-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]-trimethylgermane;iridium;8-(5,5,8,8-tetradeuterio-6,7-dihydroisoquinolin-3-yl)-2,5-bis(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
PubChem CID155612010
Molecular FormulaC47H47GeIrN3OS-2
Molecular Weight978.88 g/mol
Exact Mass980.30
IUPAC Name[6-(3H-dibenzothiophen-3-id-2-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]-trimethylgermane;iridium;8-(5,5,8,8-tetradeuterio-6,7-dihydroisoquinolin-3-yl)-2,5-bis(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
SMILES[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc4c(cn3)C([2H])([2H])CCC4([2H])[2H])[c-]cc(C([2H])([2H])[2H])c12.[2H]C([2H])(c1cc(-c2[c-]cc3sc4ccccc4c3c2)ncc1[Ge](C)(C)C)C(C)(C)C.[Ir]
InChIInChI=1S/C25H28GeNS.C22H19N2O.Ir/c1-25(2,3)15-18-14-22(27-16-21(18)26(4,5)6)17-11-12-24-20(13-17)19-9-7-8-10-23(19)28-24;1-13-7-9-17(19-11-15-5-3-4-6-16(15)12-23-19)21-20(13)18-10-8-14(2)24-22(18)25-21;/h7-10,12-14,16H,15H2,1-6H3;7-8,10-12H,3-6H2,1-2H3;/q2*-1;/i15D2;1D3,2D3,5D2,6D2;
InChIKeySQWZHVPBBWPMQZ-LVESKWHBSA-N
XLogP12.39
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500978.88
LogP ≤ 512.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [6-(3H-dibenzothiophen-3-id-2-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]-trimethylgermane;iridium;8-(5,5,8,8-tetradeuterio-6,7-dihydroisoquinolin-3-yl)-2,5-bis(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide with MolForge

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Related Compounds

6-[4-(11H-[1]benzothiolo[2,3-a]indolizin-10-ium-11-yloxy)pentan-2-yloxy]-6,7-dihydro-[1]benzothiolo[2,3-a]quinolizin-5-ium
CID 123281644
2-(4-Tert-butylphenyl)-7-[3-[3-[2-(4-tert-butylphenyl)thieno[2,3-c]pyridin-7-yl]-5-(5-methylthiophen-2-yl)phenoxy]-5-(5-methylthiophen-2-yl)phenyl]thieno[2,3-c]pyridine
CID 137538122
1-[5-[3-(9-Pyridin-2-ylfluoren-9-yl)phenoxy]thiophen-3-yl]isoquinoline
CID 139363747
5-[(2S)-1-(5-propan-2-ylthiophen-2-yl)propan-2-yl]-2-[(2S)-2-quinolin-3-ylpropyl]-2,3-dihydrofuro[2,3-b]pyridine
CID 139423374
2-(2H-dibenzothiophen-2-id-3-yl)-6-[2,7-ditert-butyl-9-[6-(2H-dibenzothiophen-2-id-3-yl)-2-pyridinyl]xanthen-9-yl]pyridine;platinum(2+)
CID 140824200
8-[6-[[6-(phenoxy)-2-pyridinyl]oxy]-2-pyridinyl]-7H-[1]benzothiolo[2,3-c]pyridin-7-ide;platinum(2+)
CID 145840032
2-(2H-dibenzothiophen-2-id-3-yl)-6-[[6-(2H-dibenzothiophen-2-id-3-yl)-2-pyridinyl]oxy]pyridine;platinum(2+)
CID 145840046
10-[[6-(3H-dibenzothiophen-3-id-4-yl)-2-pyridinyl]oxy]-11H-pyrazolo[1,5-f]phenanthridin-11-ide;platinum(2+)
CID 145840073
2-(3H-dibenzothiophen-3-id-2-yl)-6-[[6-(3H-dibenzothiophen-3-id-2-yl)-2-pyridinyl]oxy]pyridine;platinum(2+)
CID 145840081
7-[6-[(6-phenyl-2-pyridinyl)oxy]-2-pyridinyl]-6H-[1]benzothiolo[2,3-c]pyridin-6-ide;platinum(2+)
CID 145840095
2-(3H-dibenzothiophen-3-id-2-yl)-6-[(6-phenyl-2-pyridinyl)oxy]pyridine;platinum(2+)
CID 145840097
2-(3H-dibenzothiophen-3-id-4-yl)-6-[[6-(3H-dibenzothiophen-3-id-4-yl)-4-propan-2-yl-2-pyridinyl]oxy]-4-propan-2-ylpyridine;platinum(2+)
CID 145840099

Frequently Asked Questions

What is the IUPAC name of [6-(3H-dibenzothiophen-3-id-2-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]-trimethylgermane;iridium;8-(5,5,8,8-tetradeuterio-6,7-dihydroisoquinolin-3-yl)-2,5-bis(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide?
The IUPAC name of [6-(3H-dibenzothiophen-3-id-2-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]-trimethylgermane;iridium;8-(5,5,8,8-tetradeuterio-6,7-dihydroisoquinolin-3-yl)-2,5-bis(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide (CID 155612010) is [6-(3H-dibenzothiophen-3-id-2-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]-trimethylgermane;iridium;8-(5,5,8,8-tetradeuterio-6,7-dihydroisoquinolin-3-yl)-2,5-bis(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide.
What is the SMILES notation for [6-(3H-dibenzothiophen-3-id-2-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]-trimethylgermane;iridium;8-(5,5,8,8-tetradeuterio-6,7-dihydroisoquinolin-3-yl)-2,5-bis(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide?
The canonical SMILES for [6-(3H-dibenzothiophen-3-id-2-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]-trimethylgermane;iridium;8-(5,5,8,8-tetradeuterio-6,7-dihydroisoquinolin-3-yl)-2,5-bis(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide is [2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc4c(cn3)C([2H])([2H])CCC4([2H])[2H])[c-]cc(C([2H])([2H])[2H])c12.[2H]C([2H])(c1cc(-c2[c-]cc3sc4ccccc4c3c2)ncc1[Ge](C)(C)C)C(C)(C)C.[Ir].
What is the InChIKey of [6-(3H-dibenzothiophen-3-id-2-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]-trimethylgermane;iridium;8-(5,5,8,8-tetradeuterio-6,7-dihydroisoquinolin-3-yl)-2,5-bis(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide?
The InChIKey is SQWZHVPBBWPMQZ-LVESKWHBSA-N. The full InChI is InChI=1S/C25H28GeNS.C22H19N2O.Ir/c1-25(2,3)15-18-14-22(27-16-21(18)26(4,5)6)17-11-12-24-20(13-17)19-9-7-8-10-23(19)28-24;1-13-7-9-17(19-11-15-5-3-4-6-16(15)12-23-19)21-20(13)18-10-8-14(2)24-22(18)25-21;/h7-10,12-14,16H,15H2,1-6H3;7-8,10-12H,3-6H2,1-2H3;/q2*-1;/i15D2;1D3,2D3,5D2,6D2;.
What are the key properties of [6-(3H-dibenzothiophen-3-id-2-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]-trimethylgermane;iridium;8-(5,5,8,8-tetradeuterio-6,7-dihydroisoquinolin-3-yl)-2,5-bis(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide?
[6-(3H-dibenzothiophen-3-id-2-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]-trimethylgermane;iridium;8-(5,5,8,8-tetradeuterio-6,7-dihydroisoquinolin-3-yl)-2,5-bis(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide has a molecular weight of 978.88 g/mol, XLogP of 12.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3H-dibenzothiophen-3-id-2-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]-trimethylgermane;iridium;8-(5,5,8,8-tetradeuterio-6,7-dihydroisoquinolin-3-yl)-2,5-bis(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide is sourced from PubChem (CID 155612010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).