[6-(9,9-dimethyl-2H-fluoren-2-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-(1-phenylbenzimidazol-2-yl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide

C48H40IrN4SSi-2 — CID 156672406

IUPAC[6-(9,9-dimethyl-2H-fluoren-2-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-(1-phenylbenzimidazol-2-yl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide
SMILESCC1(C)c2ccccc2-c2cc[c-]c(-c3ccc([Si](C)(C)C)cn3)c21.Cc1ccc2c(n1)sc1c(-c3nc4ccccc4n3-c3ccccc3)[c-]ccc12.[Ir]
InChIInChI=1S/C25H16N3S.C23H24NSi.Ir/c1-16-14-15-19-18-10-7-11-20(23(18)29-25(19)26-16)24-27-21-12-5-6-13-22(21)28(24)17-8-3-2-4-9-17;1-23(2)20-12-7-6-9-17(20)18-10-8-11-19(22(18)23)21-14-13-16(15-24-21)25(3,4)5;/h2-10,12-15H,1H3;6-10,12-15H,1-5H3;/q2*-1;
InChIKeyLYMHDQUUAPIFIZ-UHFFFAOYSA-N
MW925.25 g/mol
LogP11.96
Rot. Bonds4

About [6-(9,9-dimethyl-2H-fluoren-2-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-(1-phenylbenzimidazol-2-yl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide

[6-(9,9-dimethyl-2H-fluoren-2-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-(1-phenylbenzimidazol-2-yl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide (PubChem CID 156672406) has the molecular formula C48H40IrN4SSi-2 and a molecular weight of 925.25 g/mol. Its IUPAC name is [6-(9,9-dimethyl-2H-fluoren-2-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-(1-phenylbenzimidazol-2-yl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide.

Molecular Properties

Compound Name[6-(9,9-dimethyl-2H-fluoren-2-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-(1-phenylbenzimidazol-2-yl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide
PubChem CID156672406
Molecular FormulaC48H40IrN4SSi-2
Molecular Weight925.25 g/mol
Exact Mass925.24
IUPAC Name[6-(9,9-dimethyl-2H-fluoren-2-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-(1-phenylbenzimidazol-2-yl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide
SMILESCC1(C)c2ccccc2-c2cc[c-]c(-c3ccc([Si](C)(C)C)cn3)c21.Cc1ccc2c(n1)sc1c(-c3nc4ccccc4n3-c3ccccc3)[c-]ccc12.[Ir]
InChIInChI=1S/C25H16N3S.C23H24NSi.Ir/c1-16-14-15-19-18-10-7-11-20(23(18)29-25(19)26-16)24-27-21-12-5-6-13-22(21)28(24)17-8-3-2-4-9-17;1-23(2)20-12-7-6-9-17(20)18-10-8-11-19(22(18)23)21-14-13-16(15-24-21)25(3,4)5;/h2-10,12-15H,1H3;6-10,12-15H,1-5H3;/q2*-1;
InChIKeyLYMHDQUUAPIFIZ-UHFFFAOYSA-N
XLogP11.96
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.25
LogP ≤ 511.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,5-dimethyl-8-(3-phenylimidazo[4,5-c]pyridin-2-yl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 156669213
iridium;2-phenyl-8-(1-phenylbenzimidazol-2-yl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;trimethyl-[6-(2-methyl-6H-1,3-benzoxazol-6-id-7-yl)-3-pyridinyl]germane
CID 156668723
iridium;2-methyl-8-(1-phenylbenzimidazol-2-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane
CID 156671357
[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
3-[3,5-bis(trideuteriomethyl)phenyl]-8-(1-dibenzothiophen-2-ylbenzimidazol-2-yl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 156670631
6-(1-dibenzothiophen-2-ylbenzimidazol-2-yl)-4-fluoro-2-phenyl-7H-[1]benzothiolo[3,2-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 156671787
[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
[6-[4-(2-deuteriopropan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;2-(3H-dibenzofuran-3-id-4-yl)-1-phenylbenzimidazole;iridium
CID 156659551
3-(3H-dibenzothiophen-3-id-4-yl)-5,5-dimethylindeno[1,2-c]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 170531556
1-[2,6-di(propan-2-yl)phenyl]-2-[7-[4-(trideuteriomethyl)phenyl]-3H-dibenzothiophen-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 156659255
8-[1-(4-tert-butylphenyl)benzimidazol-2-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane
CID 156668949
2-(3H-dibenzofuran-3-id-4-yl)-1-(4-phenylphenyl)benzimidazole;iridium;trimethyl-[6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]silane
CID 156660550

Frequently Asked Questions

What is the IUPAC name of [6-(9,9-dimethyl-2H-fluoren-2-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-(1-phenylbenzimidazol-2-yl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide?
The IUPAC name of [6-(9,9-dimethyl-2H-fluoren-2-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-(1-phenylbenzimidazol-2-yl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide (CID 156672406) is [6-(9,9-dimethyl-2H-fluoren-2-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-(1-phenylbenzimidazol-2-yl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide.
What is the SMILES notation for [6-(9,9-dimethyl-2H-fluoren-2-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-(1-phenylbenzimidazol-2-yl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide?
The canonical SMILES for [6-(9,9-dimethyl-2H-fluoren-2-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-(1-phenylbenzimidazol-2-yl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide is CC1(C)c2ccccc2-c2cc[c-]c(-c3ccc([Si](C)(C)C)cn3)c21.Cc1ccc2c(n1)sc1c(-c3nc4ccccc4n3-c3ccccc3)[c-]ccc12.[Ir].
What is the InChIKey of [6-(9,9-dimethyl-2H-fluoren-2-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-(1-phenylbenzimidazol-2-yl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide?
The InChIKey is LYMHDQUUAPIFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16N3S.C23H24NSi.Ir/c1-16-14-15-19-18-10-7-11-20(23(18)29-25(19)26-16)24-27-21-12-5-6-13-22(21)28(24)17-8-3-2-4-9-17;1-23(2)20-12-7-6-9-17(20)18-10-8-11-19(22(18)23)21-14-13-16(15-24-21)25(3,4)5;/h2-10,12-15H,1H3;6-10,12-15H,1-5H3;/q2*-1;.
What are the key properties of [6-(9,9-dimethyl-2H-fluoren-2-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-(1-phenylbenzimidazol-2-yl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide?
[6-(9,9-dimethyl-2H-fluoren-2-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-(1-phenylbenzimidazol-2-yl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide has a molecular weight of 925.25 g/mol, XLogP of 11.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(9,9-dimethyl-2H-fluoren-2-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-(1-phenylbenzimidazol-2-yl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide is sourced from PubChem (CID 156672406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).