3-[2,6-di(propan-2-yl)phenyl]-2-(8-methyl-3H-dibenzothiophen-3-id-4-yl)imidazo[4,5-c]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane

C45H44IrN4SSi-2 — CID 156659677

IUPAC3-[2,6-di(propan-2-yl)phenyl]-2-(8-methyl-3H-dibenzothiophen-3-id-4-yl)imidazo[4,5-c]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
SMILESC[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.Cc1ccc2sc3c(-c4nc5ccncc5n4-c4c(C(C)C)cccc4C(C)C)[c-]ccc3c2c1.[Ir]
InChIInChI=1S/C31H28N3S.C14H16NSi.Ir/c1-18(2)21-8-6-9-22(19(3)4)29(21)34-27-17-32-15-14-26(27)33-31(34)24-11-7-10-23-25-16-20(5)12-13-28(25)35-30(23)24;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h6-10,12-19H,1-5H3;4-7,9-11H,1-3H3;/q2*-1;
InChIKeyAMJCXHXARRBLDG-UHFFFAOYSA-N
MW893.25 g/mol
LogP11.90
Rot. Bonds6

About 3-[2,6-di(propan-2-yl)phenyl]-2-(8-methyl-3H-dibenzothiophen-3-id-4-yl)imidazo[4,5-c]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane

3-[2,6-di(propan-2-yl)phenyl]-2-(8-methyl-3H-dibenzothiophen-3-id-4-yl)imidazo[4,5-c]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane (PubChem CID 156659677) has the molecular formula C45H44IrN4SSi-2 and a molecular weight of 893.25 g/mol. Its IUPAC name is 3-[2,6-di(propan-2-yl)phenyl]-2-(8-methyl-3H-dibenzothiophen-3-id-4-yl)imidazo[4,5-c]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane.

Molecular Properties

Compound Name3-[2,6-di(propan-2-yl)phenyl]-2-(8-methyl-3H-dibenzothiophen-3-id-4-yl)imidazo[4,5-c]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
PubChem CID156659677
Molecular FormulaC45H44IrN4SSi-2
Molecular Weight893.25 g/mol
Exact Mass893.27
IUPAC Name3-[2,6-di(propan-2-yl)phenyl]-2-(8-methyl-3H-dibenzothiophen-3-id-4-yl)imidazo[4,5-c]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
SMILESC[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.Cc1ccc2sc3c(-c4nc5ccncc5n4-c4c(C(C)C)cccc4C(C)C)[c-]ccc3c2c1.[Ir]
InChIInChI=1S/C31H28N3S.C14H16NSi.Ir/c1-18(2)21-8-6-9-22(19(3)4)29(21)34-27-17-32-15-14-26(27)33-31(34)24-11-7-10-23-25-16-20(5)12-13-28(25)35-30(23)24;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h6-10,12-19H,1-5H3;4-7,9-11H,1-3H3;/q2*-1;
InChIKeyAMJCXHXARRBLDG-UHFFFAOYSA-N
XLogP11.90
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.25
LogP ≤ 511.90
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

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
iridium;2-(8-methyl-3H-dibenzothiophen-3-id-4-yl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]pyridine;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 162776833
2-(3H-dibenzothiophen-3-id-4-yl)-3-(2,6-dimethylphenyl)benzo[f]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 156658342
CID 156660649
CID 156660649
2-(3H-dibenzothiophen-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-phenyl-4,5-bis(trideuteriomethyl)pyridine
CID 176784462
iridium;5-methyl-2-[7-(4-methylphenyl)-3H-dibenzothiophen-3-id-4-yl]-4-propan-2-ylpyridine;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166578309
[6-[3,5-dideuterio-4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole
CID 162776940
[4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;2-(3H-dibenzothiophen-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;iridium
CID 156658037
iridium;5-methyl-2-phenylpyridine;trimethyl-[6-(5-propan-2-yl-2-pyridinyl)-7H-dibenzothiophen-7-id-2-yl]silane
CID 155608767
iridium;2-phenyl-5-propan-2-ylpyridine;trimethyl-[6-(5-methyl-2-pyridinyl)-7H-dibenzothiophen-7-id-2-yl]silane
CID 155608336
9-[4-[3-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]pyridin-2-yl]-3H-dibenzothiophen-3-id-1-yl]carbazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 164741885
iridium;21-(3H-naphtho[2,3-b][1]benzothiol-3-id-4-yl)-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,21,23,25-tridecaene;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 176784321

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-di(propan-2-yl)phenyl]-2-(8-methyl-3H-dibenzothiophen-3-id-4-yl)imidazo[4,5-c]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?
The IUPAC name of 3-[2,6-di(propan-2-yl)phenyl]-2-(8-methyl-3H-dibenzothiophen-3-id-4-yl)imidazo[4,5-c]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane (CID 156659677) is 3-[2,6-di(propan-2-yl)phenyl]-2-(8-methyl-3H-dibenzothiophen-3-id-4-yl)imidazo[4,5-c]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane.
What is the SMILES notation for 3-[2,6-di(propan-2-yl)phenyl]-2-(8-methyl-3H-dibenzothiophen-3-id-4-yl)imidazo[4,5-c]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?
The canonical SMILES for 3-[2,6-di(propan-2-yl)phenyl]-2-(8-methyl-3H-dibenzothiophen-3-id-4-yl)imidazo[4,5-c]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane is C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.Cc1ccc2sc3c(-c4nc5ccncc5n4-c4c(C(C)C)cccc4C(C)C)[c-]ccc3c2c1.[Ir].
What is the InChIKey of 3-[2,6-di(propan-2-yl)phenyl]-2-(8-methyl-3H-dibenzothiophen-3-id-4-yl)imidazo[4,5-c]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?
The InChIKey is AMJCXHXARRBLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N3S.C14H16NSi.Ir/c1-18(2)21-8-6-9-22(19(3)4)29(21)34-27-17-32-15-14-26(27)33-31(34)24-11-7-10-23-25-16-20(5)12-13-28(25)35-30(23)24;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h6-10,12-19H,1-5H3;4-7,9-11H,1-3H3;/q2*-1;.
What are the key properties of 3-[2,6-di(propan-2-yl)phenyl]-2-(8-methyl-3H-dibenzothiophen-3-id-4-yl)imidazo[4,5-c]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?
3-[2,6-di(propan-2-yl)phenyl]-2-(8-methyl-3H-dibenzothiophen-3-id-4-yl)imidazo[4,5-c]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane has a molecular weight of 893.25 g/mol, XLogP of 11.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-di(propan-2-yl)phenyl]-2-(8-methyl-3H-dibenzothiophen-3-id-4-yl)imidazo[4,5-c]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane is sourced from PubChem (CID 156659677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).