3-[1,7-bis(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]-5,5,8,8-tetradeuterio-6,7-dihydroisoquinoline;[6-(3H-dibenzothiophen-3-id-2-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]-trimethylgermane;iridium

C48H48GeIrN2OS-2 — CID 155612382

IUPAC3-[1,7-bis(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]-5,5,8,8-tetradeuterio-6,7-dihydroisoquinoline;[6-(3H-dibenzothiophen-3-id-2-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]-trimethylgermane;iridium
SMILES[2H]C([2H])([2H])c1ccc2c(c1)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.C23H20NO.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;1-14-7-9-19-21(11-14)25-23-18(10-8-15(2)22(19)23)20-12-16-5-3-4-6-17(16)13-24-20;/h7-10,12-14,16H,15H2,1-6H3;7-9,11-13H,3-6H2,1-2H3;/q2*-1;/i15D2;1D3,2D3,5D2,6D2;
InChIKeyPZGYWDLYSYMYCF-LVESKWHBSA-N
MW977.89 g/mol
LogP12.99
Rot. Bonds6

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

3-[1,7-bis(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]-5,5,8,8-tetradeuterio-6,7-dihydroisoquinoline;[6-(3H-dibenzothiophen-3-id-2-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]-trimethylgermane;iridium (PubChem CID 155612382) has the molecular formula C48H48GeIrN2OS-2 and a molecular weight of 977.89 g/mol. Its IUPAC name is 3-[1,7-bis(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]-5,5,8,8-tetradeuterio-6,7-dihydroisoquinoline;[6-(3H-dibenzothiophen-3-id-2-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]-trimethylgermane;iridium.

Molecular Properties

Compound Name3-[1,7-bis(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]-5,5,8,8-tetradeuterio-6,7-dihydroisoquinoline;[6-(3H-dibenzothiophen-3-id-2-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]-trimethylgermane;iridium
PubChem CID155612382
Molecular FormulaC48H48GeIrN2OS-2
Molecular Weight977.89 g/mol
Exact Mass979.31
IUPAC Name3-[1,7-bis(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]-5,5,8,8-tetradeuterio-6,7-dihydroisoquinoline;[6-(3H-dibenzothiophen-3-id-2-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]-trimethylgermane;iridium
SMILES[2H]C([2H])([2H])c1ccc2c(c1)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.C23H20NO.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;1-14-7-9-19-21(11-14)25-23-18(10-8-15(2)22(19)23)20-12-16-5-3-4-6-17(16)13-24-20;/h7-10,12-14,16H,15H2,1-6H3;7-9,11-13H,3-6H2,1-2H3;/q2*-1;/i15D2;1D3,2D3,5D2,6D2;
InChIKeyPZGYWDLYSYMYCF-LVESKWHBSA-N
XLogP12.99
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500977.89
LogP ≤ 512.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

1-(1,1,2,2-Tetramethylbenzo[e][1]benzofuran-4-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine
CID 165167915
[7-[4-(3-Isoquinolin-3-ylphenoxy)naphthalen-2-yl]-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridin-4-yl]-trimethylsilane
CID 168129787
1-[4-[3-(4-Tert-butyl-2-pyridinyl)-5-methylphenoxy]naphthalen-2-yl]-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine
CID 176623415
7-[3-Tert-butyl-5-[3-tert-butyl-5-[2-(4-tert-butylphenyl)-4-(trifluoromethyl)thieno[2,3-c]pyridin-7-yl]phenoxy]phenyl]-2-(4-tert-butylphenyl)-4-(trifluoromethyl)thieno[2,3-c]pyridine
CID 177073439
5-Dibenzothiophen-2-yloxy-10-naphthalen-1-ylbenzo[g]isoquinoline
CID 57912708
5-Dibenzothiophen-1-yloxy-10-phenanthren-9-ylbenzo[g]isoquinoline
CID 57912918
5-Dibenzothiophen-1-yloxy-10-naphthalen-2-ylbenzo[g]isoquinoline
CID 57912929
5-Dibenzothiophen-1-yloxy-10-naphthalen-1-ylbenzo[g]isoquinoline
CID 57912935
5-Dibenzothiophen-2-yloxy-10-naphthalen-2-ylbenzo[g]isoquinoline
CID 57912972
5-Dibenzothiophen-2-yloxy-10-phenanthren-9-ylbenzo[g]isoquinoline
CID 57913173
2-[3-[7-[3,5-Bis(4-tert-butylphenyl)phenyl]-2,8-dioctoxydibenzothiophen-3-yl]benzene-6-id-1-yl]pyridine;2-(3-bromobenzene-6-id-1-yl)pyridine;iridium
CID 58915728
2-[3-[7-[3,5-Bis(4-tert-butylphenyl)phenyl]-2,8-dioctoxydibenzothiophen-3-yl]benzene-6-id-1-yl]pyridine;iridium
CID 58915734

Frequently Asked Questions

What is the IUPAC name of 3-[1,7-bis(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]-5,5,8,8-tetradeuterio-6,7-dihydroisoquinoline;[6-(3H-dibenzothiophen-3-id-2-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]-trimethylgermane;iridium?
The IUPAC name of 3-[1,7-bis(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]-5,5,8,8-tetradeuterio-6,7-dihydroisoquinoline;[6-(3H-dibenzothiophen-3-id-2-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]-trimethylgermane;iridium (CID 155612382) is 3-[1,7-bis(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]-5,5,8,8-tetradeuterio-6,7-dihydroisoquinoline;[6-(3H-dibenzothiophen-3-id-2-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]-trimethylgermane;iridium.
What is the SMILES notation for 3-[1,7-bis(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]-5,5,8,8-tetradeuterio-6,7-dihydroisoquinoline;[6-(3H-dibenzothiophen-3-id-2-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]-trimethylgermane;iridium?
The canonical SMILES for 3-[1,7-bis(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]-5,5,8,8-tetradeuterio-6,7-dihydroisoquinoline;[6-(3H-dibenzothiophen-3-id-2-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]-trimethylgermane;iridium is [2H]C([2H])([2H])c1ccc2c(c1)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 3-[1,7-bis(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]-5,5,8,8-tetradeuterio-6,7-dihydroisoquinoline;[6-(3H-dibenzothiophen-3-id-2-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]-trimethylgermane;iridium?
The InChIKey is PZGYWDLYSYMYCF-LVESKWHBSA-N. The full InChI is InChI=1S/C25H28GeNS.C23H20NO.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;1-14-7-9-19-21(11-14)25-23-18(10-8-15(2)22(19)23)20-12-16-5-3-4-6-17(16)13-24-20;/h7-10,12-14,16H,15H2,1-6H3;7-9,11-13H,3-6H2,1-2H3;/q2*-1;/i15D2;1D3,2D3,5D2,6D2;.
What are the key properties of 3-[1,7-bis(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]-5,5,8,8-tetradeuterio-6,7-dihydroisoquinoline;[6-(3H-dibenzothiophen-3-id-2-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]-trimethylgermane;iridium?
3-[1,7-bis(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]-5,5,8,8-tetradeuterio-6,7-dihydroisoquinoline;[6-(3H-dibenzothiophen-3-id-2-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]-trimethylgermane;iridium has a molecular weight of 977.89 g/mol, XLogP of 12.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,7-bis(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]-5,5,8,8-tetradeuterio-6,7-dihydroisoquinoline;[6-(3H-dibenzothiophen-3-id-2-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]-trimethylgermane;iridium is sourced from PubChem (CID 155612382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).