CID 176823271

C39H33IrN3O2Si-2 — CID 176823271

IUPAC—
SMILESC[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1ccc2oc3ccc4oc5c(-c6cc(C([2H])([2H])[2H])c(C([2H])([2H])[2H])cn6)[c-]ccc5c4c3c2n1.[Ir]
InChIInChI=1S/C25H17N2O2.C14H16NSi.Ir/c1-13-11-18(26-12-14(13)2)16-5-4-6-17-22-19(29-25(16)17)9-10-20-23(22)24-21(28-20)8-7-15(3)27-24;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h4,6-12H,1-3H3;4-7,9-11H,1-3H3;/q2*-1;/i1D3,2D3,3D3;;
InChIKeyRLAGBTHSNCFRRM-VIVYLVLJSA-N
MW805.07 g/mol
LogP9.76
Rot. Bonds6

About CID 176823271

CID 176823271 (PubChem CID 176823271) has the molecular formula C39H33IrN3O2Si-2 and a molecular weight of 805.07 g/mol.

Molecular Properties

Compound NameCID 176823271
PubChem CID176823271
Molecular FormulaC39H33IrN3O2Si-2
Molecular Weight805.07 g/mol
Exact Mass805.25
IUPAC Name—
SMILESC[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1ccc2oc3ccc4oc5c(-c6cc(C([2H])([2H])[2H])c(C([2H])([2H])[2H])cn6)[c-]ccc5c4c3c2n1.[Ir]
InChIInChI=1S/C25H17N2O2.C14H16NSi.Ir/c1-13-11-18(26-12-14(13)2)16-5-4-6-17-22-19(29-25(16)17)9-10-20-23(22)24-21(28-20)8-7-15(3)27-24;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h4,6-12H,1-3H3;4-7,9-11H,1-3H3;/q2*-1;/i1D3,2D3,3D3;;
InChIKeyRLAGBTHSNCFRRM-VIVYLVLJSA-N
XLogP9.76
TPSA64.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.07
LogP ≤ 59.76
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

CID 176823192
CID 176823192
iridium;2-(2-methyl-8H-[1]benzothiolo[5,4-b][1]benzofuran-8-id-7-yl)-4,5-bis(trideuteriomethyl)pyridine;5-methyl-2-phenylpyridine
CID 168829214
4-(dideuteriomethyl)-2-(2-methyl-8H-[1]benzothiolo[6,7-b][1]benzofuran-8-id-7-yl)-5-(trideuteriomethyl)pyridine;iridium;5-methyl-2-phenylpyridine
CID 168829911
iridium;4-methyl-5-phenyl-2-(8-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166578810
iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-4,5-bis(trideuteriomethyl)pyridine;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 171730776
5-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;iridium;2-(5-phenyl-9H-naphtho[2,1-b][1]benzofuran-9-id-8-yl)-4,5-bis(trideuteriomethyl)pyridine
CID 171051737
iridium;2-phenyl-5-(trideuteriomethyl)pyridine;trimethyl-[6-(4-methyl-2-pyridinyl)-7H-dibenzofuran-7-id-2-yl]silane
CID 155608842
iridium;2-[8-phenyl-6-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]-4-propan-2-ylpyridine;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166577198
4,5-dimethyl-2-(2-methyl-8H-[1]benzothiolo[6,7-b][1]benzofuran-8-id-7-yl)pyridine;iridium;5-methyl-2-phenylpyridine
CID 168829554
4-(4-tert-butyl-2-deuterio-6-propan-2-ylphenyl)-2-(2-tert-butyl-9H-phenanthro[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 171723914
4-[dideuterio(phenyl)methyl]-2-phenyl-5-(trideuteriomethyl)pyridine;[6-(7-fluoro-3H-dibenzofuran-3-id-4-yl)-3-pyridinyl]-trimethylsilane;iridium
CID 162708829
3-(3H-dibenzofuran-3-id-4-yl)-5,5,8,8-tetramethyl-6,7-dihydroisoquinoline;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 176822649

Frequently Asked Questions

What is the IUPAC name of CID 176823271?
The IUPAC name of CID 176823271 (CID 176823271) is not available.
What is the SMILES notation for CID 176823271?
The canonical SMILES for CID 176823271 is C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1ccc2oc3ccc4oc5c(-c6cc(C([2H])([2H])[2H])c(C([2H])([2H])[2H])cn6)[c-]ccc5c4c3c2n1.[Ir].
What is the InChIKey of CID 176823271?
The InChIKey is RLAGBTHSNCFRRM-VIVYLVLJSA-N. The full InChI is InChI=1S/C25H17N2O2.C14H16NSi.Ir/c1-13-11-18(26-12-14(13)2)16-5-4-6-17-22-19(29-25(16)17)9-10-20-23(22)24-21(28-20)8-7-15(3)27-24;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h4,6-12H,1-3H3;4-7,9-11H,1-3H3;/q2*-1;/i1D3,2D3,3D3;;.
What are the key properties of CID 176823271?
CID 176823271 has a molecular weight of 805.07 g/mol, XLogP of 9.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176823271 is sourced from PubChem (CID 176823271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).