CID 176623969

C48H48IrN2OSi-2 — CID 176623969

IUPAC—
SMILES[2H]C(C)(C)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[2H]c1nc(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)cc(C([2H])([2H])C(C)(C)C)c1C([2H])([2H])[2H].[Ir]
InChIInChI=1S/C31H26NO.C17H22NSi.Ir/c1-19-18-32-28(15-22(19)17-31(2,3)4)25-11-7-10-24-27-14-21-13-12-20-8-5-6-9-23(20)26(21)16-29(27)33-30(24)25;1-13(2)15-11-16(14-9-7-6-8-10-14)18-12-17(15)19(3,4)5;/h5-10,12-16,18H,17H2,1-4H3;6-9,11-13H,1-5H3;/q2*-1;/i1D3,17D2,18D;13D;
InChIKeyLKTIFNYQPFYTOW-ACPFQSKNSA-N
MW896.27 g/mol
LogP12.87
Rot. Bonds6

About CID 176623969

CID 176623969 (PubChem CID 176623969) has the molecular formula C48H48IrN2OSi-2 and a molecular weight of 896.27 g/mol.

Molecular Properties

Compound NameCID 176623969
PubChem CID176623969
Molecular FormulaC48H48IrN2OSi-2
Molecular Weight896.27 g/mol
Exact Mass896.36
IUPAC Name—
SMILES[2H]C(C)(C)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[2H]c1nc(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)cc(C([2H])([2H])C(C)(C)C)c1C([2H])([2H])[2H].[Ir]
InChIInChI=1S/C31H26NO.C17H22NSi.Ir/c1-19-18-32-28(15-22(19)17-31(2,3)4)25-11-7-10-24-27-14-21-13-12-20-8-5-6-9-23(20)26(21)16-29(27)33-30(24)25;1-13(2)15-11-16(14-9-7-6-8-10-14)18-12-17(15)19(3,4)5;/h5-10,12-16,18H,17H2,1-4H3;6-9,11-13H,1-5H3;/q2*-1;/i1D3,17D2,18D;13D;
InChIKeyLKTIFNYQPFYTOW-ACPFQSKNSA-N
XLogP12.87
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500896.27
LogP ≤ 512.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

CID 176623920
CID 176623920
CID 176623932
CID 176623932
CID 153490160
CID 153490160
[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;2,3-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(3H-naphtho[2,3-b][1]benzofuran-3-id-4-yl)pyridine;iridium
CID 176623896
[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylgermane;2,5-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(3H-naphtho[2,3-b][1]benzofuran-3-id-4-yl)-3-phenylpyridine;iridium
CID 176623987
CID 176873909
CID 176873909
CID 176873974
CID 176873974
CID 156659672
CID 156659672
CID 176814932
CID 176814932
CID 176583983
CID 176583983
[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;8-[4-(2-deuteriopropan-2-yl)-5-(trideuteriomethyl)-2-pyridinyl]-2-fluoro-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium
CID 164712902
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;iridium;5-methyl-2-phenylpyridine
CID 162454581

Frequently Asked Questions

What is the IUPAC name of CID 176623969?
The IUPAC name of CID 176623969 (CID 176623969) is not available.
What is the SMILES notation for CID 176623969?
The canonical SMILES for CID 176623969 is [2H]C(C)(C)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[2H]c1nc(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)cc(C([2H])([2H])C(C)(C)C)c1C([2H])([2H])[2H].[Ir].
What is the InChIKey of CID 176623969?
The InChIKey is LKTIFNYQPFYTOW-ACPFQSKNSA-N. The full InChI is InChI=1S/C31H26NO.C17H22NSi.Ir/c1-19-18-32-28(15-22(19)17-31(2,3)4)25-11-7-10-24-27-14-21-13-12-20-8-5-6-9-23(20)26(21)16-29(27)33-30(24)25;1-13(2)15-11-16(14-9-7-6-8-10-14)18-12-17(15)19(3,4)5;/h5-10,12-16,18H,17H2,1-4H3;6-9,11-13H,1-5H3;/q2*-1;/i1D3,17D2,18D;13D;.
What are the key properties of CID 176623969?
CID 176623969 has a molecular weight of 896.27 g/mol, XLogP of 12.87, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176623969 is sourced from PubChem (CID 176623969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).