4-[1-deuterio-1-(1-deuteriocyclohexyl)ethyl]-2-(7-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium

C48H50GeIrN2S-2 — CID 155611405

IUPAC4-[1-deuterio-1-(1-deuteriocyclohexyl)ethyl]-2-(7-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium
SMILES[2H]C(C)(C)c1cc(-c2[c-]cccc2)ncc1[Ge](C)(C)C.[2H]C1(C([2H])(C)c2ccnc(-c3[c-]cc4sc5cc(-c6ccccc6)ccc5c4c3)c2)CCCCC1.[Ir]
InChIInChI=1S/C31H28NS.C17H22GeN.Ir/c1-21(22-8-4-2-5-9-22)24-16-17-32-29(19-24)26-13-15-30-28(18-26)27-14-12-25(20-31(27)33-30)23-10-6-3-7-11-23;1-13(2)15-11-17(14-9-7-6-8-10-14)19-12-16(15)18(3,4)5;/h3,6-7,10-12,14-22H,2,4-5,8-9H2,1H3;6-9,11-13H,1-5H3;/q2*-1;/i21D,22D;13D;
InChIKeyPKQRUINNYIISQM-MLUKGUBUSA-N
MW954.85 g/mol
LogP13.48
Rot. Bonds7

About 4-[1-deuterio-1-(1-deuteriocyclohexyl)ethyl]-2-(7-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium

4-[1-deuterio-1-(1-deuteriocyclohexyl)ethyl]-2-(7-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium (PubChem CID 155611405) has the molecular formula C48H50GeIrN2S-2 and a molecular weight of 954.85 g/mol. Its IUPAC name is 4-[1-deuterio-1-(1-deuteriocyclohexyl)ethyl]-2-(7-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium.

Molecular Properties

Compound Name4-[1-deuterio-1-(1-deuteriocyclohexyl)ethyl]-2-(7-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium
PubChem CID155611405
Molecular FormulaC48H50GeIrN2S-2
Molecular Weight954.85 g/mol
Exact Mass956.27
IUPAC Name4-[1-deuterio-1-(1-deuteriocyclohexyl)ethyl]-2-(7-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium
SMILES[2H]C(C)(C)c1cc(-c2[c-]cccc2)ncc1[Ge](C)(C)C.[2H]C1(C([2H])(C)c2ccnc(-c3[c-]cc4sc5cc(-c6ccccc6)ccc5c4c3)c2)CCCCC1.[Ir]
InChIInChI=1S/C31H28NS.C17H22GeN.Ir/c1-21(22-8-4-2-5-9-22)24-16-17-32-29(19-24)26-13-15-30-28(18-26)27-14-12-25(20-31(27)33-30)23-10-6-3-7-11-23;1-13(2)15-11-17(14-9-7-6-8-10-14)19-12-16(15)18(3,4)5;/h3,6-7,10-12,14-22H,2,4-5,8-9H2,1H3;6-9,11-13H,1-5H3;/q2*-1;/i21D,22D;13D;
InChIKeyPKQRUINNYIISQM-MLUKGUBUSA-N
XLogP13.48
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500954.85
LogP ≤ 513.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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-(cyclohexylmethyl)-2-(8-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 169038565
iridium;4-pentan-3-yl-2-(8-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 166574587
iridium;2-(8-phenyl-3H-dibenzothiophen-3-id-2-yl)-4-propan-2-ylpyridine;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166577806
4-[cyclopentyl(dideuterio)methyl]-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 166578358
4-(1-cyclopentyl-1,2,2,2-tetradeuterioethyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[4-methyl-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane
CID 166576937
4-(cyclohexylmethyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane
CID 166576463
4-[cyclohexyl(dideuterio)methyl]-2-[7-(4-phenylphenyl)-3H-dibenzothiophen-3-id-2-yl]pyridine;[6-[3-(1-deuteriocyclopentyl)benzene-6-id-1-yl]-4-(1,1-dideuterio-2-methylpropyl)-3-pyridinyl]-trimethylsilane;iridium
CID 166578359
4-(2-deuteriopropan-2-yl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-5-(trideuteriomethyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 166575536
4-(2-deuterio-3-methylbutan-2-yl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[4-methyl-6-(4-phenylbenzene-6-id-1-yl)-3-pyridinyl]germane
CID 166576106
4-(cyclopentylmethyl)-2-(8-fluoro-3H-dibenzothiophen-3-id-2-yl)pyridine;iridium;trimethyl-(4-phenyl-6-phenyl-3-pyridinyl)germane
CID 164712310
4-(1-deuteriocyclohexyl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 166576326

Frequently Asked Questions

What is the IUPAC name of 4-[1-deuterio-1-(1-deuteriocyclohexyl)ethyl]-2-(7-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium?
The IUPAC name of 4-[1-deuterio-1-(1-deuteriocyclohexyl)ethyl]-2-(7-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium (CID 155611405) is 4-[1-deuterio-1-(1-deuteriocyclohexyl)ethyl]-2-(7-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium.
What is the SMILES notation for 4-[1-deuterio-1-(1-deuteriocyclohexyl)ethyl]-2-(7-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium?
The canonical SMILES for 4-[1-deuterio-1-(1-deuteriocyclohexyl)ethyl]-2-(7-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium is [2H]C(C)(C)c1cc(-c2[c-]cccc2)ncc1[Ge](C)(C)C.[2H]C1(C([2H])(C)c2ccnc(-c3[c-]cc4sc5cc(-c6ccccc6)ccc5c4c3)c2)CCCCC1.[Ir].
What is the InChIKey of 4-[1-deuterio-1-(1-deuteriocyclohexyl)ethyl]-2-(7-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium?
The InChIKey is PKQRUINNYIISQM-MLUKGUBUSA-N. The full InChI is InChI=1S/C31H28NS.C17H22GeN.Ir/c1-21(22-8-4-2-5-9-22)24-16-17-32-29(19-24)26-13-15-30-28(18-26)27-14-12-25(20-31(27)33-30)23-10-6-3-7-11-23;1-13(2)15-11-17(14-9-7-6-8-10-14)19-12-16(15)18(3,4)5;/h3,6-7,10-12,14-22H,2,4-5,8-9H2,1H3;6-9,11-13H,1-5H3;/q2*-1;/i21D,22D;13D;.
What are the key properties of 4-[1-deuterio-1-(1-deuteriocyclohexyl)ethyl]-2-(7-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium?
4-[1-deuterio-1-(1-deuteriocyclohexyl)ethyl]-2-(7-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium has a molecular weight of 954.85 g/mol, XLogP of 13.48, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-deuterio-1-(1-deuteriocyclohexyl)ethyl]-2-(7-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium is sourced from PubChem (CID 155611405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).