4-[1-deuterio-1-[4-(trideuteriomethyl)phenyl]ethyl]-2-[7-(2-methylphenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane

C48H44GeIrN2S-2 — CID 165170703

IUPAC4-[1-deuterio-1-[4-(trideuteriomethyl)phenyl]ethyl]-2-[7-(2-methylphenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane
SMILESCc1cc(-c2[c-]cccc2)ncc1[Ge](C)(C)C.[2H]C([2H])([2H])c1ccc(C([2H])(C)c2ccnc(-c3[c-]ccc4c3sc3cc(-c5ccccc5C)ccc34)c2)cc1.[Ir]
InChIInChI=1S/C33H26NS.C15H18GeN.Ir/c1-21-11-13-24(14-12-21)23(3)25-17-18-34-31(19-25)30-10-6-9-29-28-16-15-26(20-32(28)35-33(29)30)27-8-5-4-7-22(27)2;1-12-10-15(13-8-6-5-7-9-13)17-11-14(12)16(2,3)4;/h4-9,11-20,23H,1-3H3;5-8,10-11H,1-4H3;/q2*-1;/i1D3,23D;;
InChIKeyMMAFUTXHOLRXNA-PDSCARGDSA-N
MW949.81 g/mol
LogP12.75
Rot. Bonds7

About 4-[1-deuterio-1-[4-(trideuteriomethyl)phenyl]ethyl]-2-[7-(2-methylphenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane

4-[1-deuterio-1-[4-(trideuteriomethyl)phenyl]ethyl]-2-[7-(2-methylphenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane (PubChem CID 165170703) has the molecular formula C48H44GeIrN2S-2 and a molecular weight of 949.81 g/mol. Its IUPAC name is 4-[1-deuterio-1-[4-(trideuteriomethyl)phenyl]ethyl]-2-[7-(2-methylphenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane.

Molecular Properties

Compound Name4-[1-deuterio-1-[4-(trideuteriomethyl)phenyl]ethyl]-2-[7-(2-methylphenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane
PubChem CID165170703
Molecular FormulaC48H44GeIrN2S-2
Molecular Weight949.81 g/mol
Exact Mass951.23
IUPAC Name4-[1-deuterio-1-[4-(trideuteriomethyl)phenyl]ethyl]-2-[7-(2-methylphenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane
SMILESCc1cc(-c2[c-]cccc2)ncc1[Ge](C)(C)C.[2H]C([2H])([2H])c1ccc(C([2H])(C)c2ccnc(-c3[c-]ccc4c3sc3cc(-c5ccccc5C)ccc34)c2)cc1.[Ir]
InChIInChI=1S/C33H26NS.C15H18GeN.Ir/c1-21-11-13-24(14-12-21)23(3)25-17-18-34-31(19-25)30-10-6-9-29-28-16-15-26(20-32(28)35-33(29)30)27-8-5-4-7-22(27)2;1-12-10-15(13-8-6-5-7-9-13)17-11-14(12)16(2,3)4;/h4-9,11-20,23H,1-3H3;5-8,10-11H,1-4H3;/q2*-1;/i1D3,23D;;
InChIKeyMMAFUTXHOLRXNA-PDSCARGDSA-N
XLogP12.75
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500949.81
LogP ≤ 512.75
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-deuteriopropan-2-yl)-2-[7-(2-methylphenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 165170595
4-(2-deuteriopropan-2-yl)-2-[7-(2,4,6-trimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-[4-methyl-6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]germane
CID 166574750
4-(2-deuteriopropan-2-yl)-2-(6-methyl-8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane
CID 165171068
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-(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-(2-deuteriopropan-2-yl)-2-[7-(2,6-dimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane
CID 165170813
4-(2-deuteriopropan-2-yl)-2-[7-(2-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 165170677
4-(2-deuteriopropan-2-yl)-2-[7-(2,6-dimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 165171094
4-(2-deuteriopropan-2-yl)-2-[6-(trifluoromethyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane
CID 165171194
4-(2-deuteriopropan-2-yl)-2-[7-(3-methylphenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane
CID 165171233
iridium;5-phenyl-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-(trideuteriomethyl)pyridine;trimethyl-[4-methyl-6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]germane
CID 166575009
iridium;4-phenyl-2-(6-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane
CID 166575307

Frequently Asked Questions

What is the IUPAC name of 4-[1-deuterio-1-[4-(trideuteriomethyl)phenyl]ethyl]-2-[7-(2-methylphenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane?
The IUPAC name of 4-[1-deuterio-1-[4-(trideuteriomethyl)phenyl]ethyl]-2-[7-(2-methylphenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane (CID 165170703) is 4-[1-deuterio-1-[4-(trideuteriomethyl)phenyl]ethyl]-2-[7-(2-methylphenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane.
What is the SMILES notation for 4-[1-deuterio-1-[4-(trideuteriomethyl)phenyl]ethyl]-2-[7-(2-methylphenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane?
The canonical SMILES for 4-[1-deuterio-1-[4-(trideuteriomethyl)phenyl]ethyl]-2-[7-(2-methylphenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane is Cc1cc(-c2[c-]cccc2)ncc1[Ge](C)(C)C.[2H]C([2H])([2H])c1ccc(C([2H])(C)c2ccnc(-c3[c-]ccc4c3sc3cc(-c5ccccc5C)ccc34)c2)cc1.[Ir].
What is the InChIKey of 4-[1-deuterio-1-[4-(trideuteriomethyl)phenyl]ethyl]-2-[7-(2-methylphenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane?
The InChIKey is MMAFUTXHOLRXNA-PDSCARGDSA-N. The full InChI is InChI=1S/C33H26NS.C15H18GeN.Ir/c1-21-11-13-24(14-12-21)23(3)25-17-18-34-31(19-25)30-10-6-9-29-28-16-15-26(20-32(28)35-33(29)30)27-8-5-4-7-22(27)2;1-12-10-15(13-8-6-5-7-9-13)17-11-14(12)16(2,3)4;/h4-9,11-20,23H,1-3H3;5-8,10-11H,1-4H3;/q2*-1;/i1D3,23D;;.
What are the key properties of 4-[1-deuterio-1-[4-(trideuteriomethyl)phenyl]ethyl]-2-[7-(2-methylphenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane?
4-[1-deuterio-1-[4-(trideuteriomethyl)phenyl]ethyl]-2-[7-(2-methylphenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane has a molecular weight of 949.81 g/mol, XLogP of 12.75, 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-[4-(trideuteriomethyl)phenyl]ethyl]-2-[7-(2-methylphenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane is sourced from PubChem (CID 165170703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).