CID 176823192

C40H35IrN3O2Si-2 — CID 176823192

IUPAC—
SMILESC[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1cc2c(oc3ccc4oc5c(-c6cc(C([2H])([2H])[2H])c(C([2H])([2H])[2H])cn6)[c-]ccc5c4c32)c(C([2H])([2H])[2H])n1.[Ir]
InChIInChI=1S/C26H19N2O2.C14H16NSi.Ir/c1-13-10-20(27-12-14(13)2)17-6-5-7-18-23-21(30-26(17)18)8-9-22-24(23)19-11-15(3)28-16(4)25(19)29-22;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h5,7-12H,1-4H3;4-7,9-11H,1-3H3;/q2*-1;/i1D3,2D3,3D3,4D3;;
InChIKeyGSHBMINODNQZEK-BHITWGRESA-N
MW822.12 g/mol
LogP10.07
Rot. Bonds7

About CID 176823192

CID 176823192 (PubChem CID 176823192) has the molecular formula C40H35IrN3O2Si-2 and a molecular weight of 822.12 g/mol.

Molecular Properties

Compound NameCID 176823192
PubChem CID176823192
Molecular FormulaC40H35IrN3O2Si-2
Molecular Weight822.12 g/mol
Exact Mass822.29
IUPAC Name—
SMILESC[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1cc2c(oc3ccc4oc5c(-c6cc(C([2H])([2H])[2H])c(C([2H])([2H])[2H])cn6)[c-]ccc5c4c32)c(C([2H])([2H])[2H])n1.[Ir]
InChIInChI=1S/C26H19N2O2.C14H16NSi.Ir/c1-13-10-20(27-12-14(13)2)17-6-5-7-18-23-21(30-26(17)18)8-9-22-24(23)19-11-15(3)28-16(4)25(19)29-22;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h5,7-12H,1-4H3;4-7,9-11H,1-3H3;/q2*-1;/i1D3,2D3,3D3,4D3;;
InChIKeyGSHBMINODNQZEK-BHITWGRESA-N
XLogP10.07
TPSA64.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.12
LogP ≤ 510.07
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 176823271
CID 176823271
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
iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-4,5-bis(trideuteriomethyl)pyridine;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 171730776
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
CID 176823160
CID 176823160
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
3-(3H-dibenzofuran-3-id-4-yl)-5,5,8,8-tetramethyl-6,7-dihydroisoquinoline;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 176822649
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

Frequently Asked Questions

What is the IUPAC name of CID 176823192?
The IUPAC name of CID 176823192 (CID 176823192) is not available.
What is the SMILES notation for CID 176823192?
The canonical SMILES for CID 176823192 is C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1cc2c(oc3ccc4oc5c(-c6cc(C([2H])([2H])[2H])c(C([2H])([2H])[2H])cn6)[c-]ccc5c4c32)c(C([2H])([2H])[2H])n1.[Ir].
What is the InChIKey of CID 176823192?
The InChIKey is GSHBMINODNQZEK-BHITWGRESA-N. The full InChI is InChI=1S/C26H19N2O2.C14H16NSi.Ir/c1-13-10-20(27-12-14(13)2)17-6-5-7-18-23-21(30-26(17)18)8-9-22-24(23)19-11-15(3)28-16(4)25(19)29-22;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h5,7-12H,1-4H3;4-7,9-11H,1-3H3;/q2*-1;/i1D3,2D3,3D3,4D3;;.
What are the key properties of CID 176823192?
CID 176823192 has a molecular weight of 822.12 g/mol, XLogP of 10.07, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176823192 is sourced from PubChem (CID 176823192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).