[4-(1,1-dideuterio-2-phenylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium;2-methyl-8-(1-naphthalen-2-ylbenzimidazol-2-yl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide

C52H44GeIrN4S-2 — CID 156668256

IUPAC[4-(1,1-dideuterio-2-phenylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium;2-methyl-8-(1-naphthalen-2-ylbenzimidazol-2-yl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide
SMILESCc1ccc2c(n1)sc1c(-c3nc4ccccc4n3-c3ccc4ccccc4c3)[c-]ccc12.[2H]C([2H])(c1cc(-c2[c-]cccc2)ncc1[Ge](C)(C)C)C(C)c1ccccc1.[Ir]
InChIInChI=1S/C29H18N3S.C23H26GeN.Ir/c1-18-13-16-23-22-9-6-10-24(27(22)33-29(23)30-18)28-31-25-11-4-5-12-26(25)32(28)21-15-14-19-7-2-3-8-20(19)17-21;1-18(19-11-7-5-8-12-19)15-21-16-23(20-13-9-6-10-14-20)25-17-22(21)24(2,3)4;/h2-9,11-17H,1H3;5-13,16-18H,15H2,1-4H3;/q2*-1;/i;15D2;
InChIKeyZOGPUIAFWNPAJH-WCWCYEOFSA-N
MW1023.86 g/mol
LogP13.15
Rot. Bonds7

About [4-(1,1-dideuterio-2-phenylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium;2-methyl-8-(1-naphthalen-2-ylbenzimidazol-2-yl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide

[4-(1,1-dideuterio-2-phenylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium;2-methyl-8-(1-naphthalen-2-ylbenzimidazol-2-yl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide (PubChem CID 156668256) has the molecular formula C52H44GeIrN4S-2 and a molecular weight of 1023.86 g/mol. Its IUPAC name is [4-(1,1-dideuterio-2-phenylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium;2-methyl-8-(1-naphthalen-2-ylbenzimidazol-2-yl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide.

Molecular Properties

Compound Name[4-(1,1-dideuterio-2-phenylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium;2-methyl-8-(1-naphthalen-2-ylbenzimidazol-2-yl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide
PubChem CID156668256
Molecular FormulaC52H44GeIrN4S-2
Molecular Weight1023.86 g/mol
Exact Mass1025.23
IUPAC Name[4-(1,1-dideuterio-2-phenylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium;2-methyl-8-(1-naphthalen-2-ylbenzimidazol-2-yl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide
SMILESCc1ccc2c(n1)sc1c(-c3nc4ccccc4n3-c3ccc4ccccc4c3)[c-]ccc12.[2H]C([2H])(c1cc(-c2[c-]cccc2)ncc1[Ge](C)(C)C)C(C)c1ccccc1.[Ir]
InChIInChI=1S/C29H18N3S.C23H26GeN.Ir/c1-18-13-16-23-22-9-6-10-24(27(22)33-29(23)30-18)28-31-25-11-4-5-12-26(25)32(28)21-15-14-19-7-2-3-8-20(19)17-21;1-18(19-11-7-5-8-12-19)15-21-16-23(20-13-9-6-10-14-20)25-17-22(21)24(2,3)4;/h2-9,11-17H,1H3;5-13,16-18H,15H2,1-4H3;/q2*-1;/i;15D2;
InChIKeyZOGPUIAFWNPAJH-WCWCYEOFSA-N
XLogP13.15
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001023.86
LogP ≤ 513.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(1,1-dideuterio-2-phenylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium;2-methyl-8-[1-(2-phenylphenyl)benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 156669150
[4-(1,1-dideuterio-2-methylpropyl)-6-[3,5-dideuterio-4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;iridium;2-methyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide
CID 156670817
[4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-(1-naphthalen-2-ylbenzimidazol-2-yl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide
CID 156670488
CID 156657486
CID 156657486
iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]germane
CID 162776935
2-[dideuterio(phenyl)methyl]-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 156670824
8-[1-(2,6-dimethyl-4-phenylphenyl)benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;[6-(4-fluoro-3-phenylbenzene-6-id-1-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylgermane;iridium
CID 156668907
8-[1-(2,6-dimethyl-4-pyridinyl)benzimidazol-2-yl]-2-fluoro-5-methyl-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]germane
CID 156668226
2-(3H-dibenzofuran-3-id-4-yl)-1-dibenzothiophen-2-ylbenzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]germane
CID 156660779
8-(1-dibenzofuran-4-ylbenzimidazol-2-yl)-5-[4-(trideuteriomethyl)phenyl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;[4-(1,1-dideuterio-2-phenylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium
CID 156669017
8-[1-(4-tert-butylphenyl)naphtho[2,1-e]benzimidazol-2-yl]-9H-[1]benzothiolo[2,3-c]isoquinolin-9-ide;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium
CID 176644436
2-(3H-dibenzofuran-3-id-4-yl)-1-naphthalen-2-ylbenzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 156658533

Frequently Asked Questions

What is the IUPAC name of [4-(1,1-dideuterio-2-phenylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium;2-methyl-8-(1-naphthalen-2-ylbenzimidazol-2-yl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide?
The IUPAC name of [4-(1,1-dideuterio-2-phenylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium;2-methyl-8-(1-naphthalen-2-ylbenzimidazol-2-yl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide (CID 156668256) is [4-(1,1-dideuterio-2-phenylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium;2-methyl-8-(1-naphthalen-2-ylbenzimidazol-2-yl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide.
What is the SMILES notation for [4-(1,1-dideuterio-2-phenylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium;2-methyl-8-(1-naphthalen-2-ylbenzimidazol-2-yl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide?
The canonical SMILES for [4-(1,1-dideuterio-2-phenylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium;2-methyl-8-(1-naphthalen-2-ylbenzimidazol-2-yl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide is Cc1ccc2c(n1)sc1c(-c3nc4ccccc4n3-c3ccc4ccccc4c3)[c-]ccc12.[2H]C([2H])(c1cc(-c2[c-]cccc2)ncc1[Ge](C)(C)C)C(C)c1ccccc1.[Ir].
What is the InChIKey of [4-(1,1-dideuterio-2-phenylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium;2-methyl-8-(1-naphthalen-2-ylbenzimidazol-2-yl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide?
The InChIKey is ZOGPUIAFWNPAJH-WCWCYEOFSA-N. The full InChI is InChI=1S/C29H18N3S.C23H26GeN.Ir/c1-18-13-16-23-22-9-6-10-24(27(22)33-29(23)30-18)28-31-25-11-4-5-12-26(25)32(28)21-15-14-19-7-2-3-8-20(19)17-21;1-18(19-11-7-5-8-12-19)15-21-16-23(20-13-9-6-10-14-20)25-17-22(21)24(2,3)4;/h2-9,11-17H,1H3;5-13,16-18H,15H2,1-4H3;/q2*-1;/i;15D2;.
What are the key properties of [4-(1,1-dideuterio-2-phenylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium;2-methyl-8-(1-naphthalen-2-ylbenzimidazol-2-yl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide?
[4-(1,1-dideuterio-2-phenylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium;2-methyl-8-(1-naphthalen-2-ylbenzimidazol-2-yl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide has a molecular weight of 1023.86 g/mol, XLogP of 13.15, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1-dideuterio-2-phenylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium;2-methyl-8-(1-naphthalen-2-ylbenzimidazol-2-yl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide is sourced from PubChem (CID 156668256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).