CID 161419038

C65H62B3Ir2N6O7S-4 — CID 161419038

IUPAC—
SMILESC.C#CC.CO.CO.CS(=O)(=O)[O-].[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[2H]c1nc(-c2[c-]ccc3c2oc2nc(C([2H])([2H])[2H])ccc23)c([2H])c([2H])c1[2H].[2H]c1nc(-c2cccc3c2oc2nc(C([2H])([2H])[2H])ccc23)c([2H])c([2H])c1[2H].[B][B][B].[Ir].[Ir]
InChIInChI=1S/C17H12N2O.C17H11N2O.2C12H10N.C3H4.CH4O3S.2CH4O.CH4.B3.2Ir/c2*1-11-8-9-13-12-5-4-6-14(15-7-2-3-10-18-15)16(12)20-17(13)19-11;2*1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;1-3-2;1-5(2,3)4;2*1-2;;1-3-2;;/h2-10H,1H3;2-5,7-10H,1H3;2*2-5,7-9H,1H3;1H,2H3;1H3,(H,2,3,4);2*2H,1H3;1H4;;;/q;3*-1;;;;;;;;/p-1/i2*1D3,2D,3D,7D,10D;2*1D3;;;;;;;;
InChIKeyFQDZRQJXNCGRAZ-VHMGYEDWSA-M
MW1508.31 g/mol
LogP12.72
Rot. Bonds8

About CID 161419038

CID 161419038 (PubChem CID 161419038) has the molecular formula C65H62B3Ir2N6O7S-4 and a molecular weight of 1508.31 g/mol.

Molecular Properties

Compound NameCID 161419038
PubChem CID161419038
Molecular FormulaC65H62B3Ir2N6O7S-4
Molecular Weight1508.31 g/mol
Exact Mass1509.52
IUPAC Name—
SMILESC.C#CC.CO.CO.CS(=O)(=O)[O-].[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[2H]c1nc(-c2[c-]ccc3c2oc2nc(C([2H])([2H])[2H])ccc23)c([2H])c([2H])c1[2H].[2H]c1nc(-c2cccc3c2oc2nc(C([2H])([2H])[2H])ccc23)c([2H])c([2H])c1[2H].[B][B][B].[Ir].[Ir]
InChIInChI=1S/C17H12N2O.C17H11N2O.2C12H10N.C3H4.CH4O3S.2CH4O.CH4.B3.2Ir/c2*1-11-8-9-13-12-5-4-6-14(15-7-2-3-10-18-15)16(12)20-17(13)19-11;2*1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;1-3-2;1-5(2,3)4;2*1-2;;1-3-2;;/h2-10H,1H3;2-5,7-10H,1H3;2*2-5,7-9H,1H3;1H,2H3;1H3,(H,2,3,4);2*2H,1H3;1H4;;;/q;3*-1;;;;;;;;/p-1/i2*1D3,2D,3D,7D,10D;2*1D3;;;;;;;;
InChIKeyFQDZRQJXNCGRAZ-VHMGYEDWSA-M
XLogP12.72
TPSA201.28 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001508.31
LogP ≤ 512.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

CID 159166541
CID 159166541
iridium;8-(3,4,5,6-tetradeuterio-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 154587948
iridium;2-phenyl-5-(trideuteriomethyl)pyridine;2,3,4,5-tetradeuterio-6-(3H-dibenzofuran-3-id-4-yl)pyridine
CID 154587965
bis(iridium);methanesulfonic acid;methanol;5-methyl-2-phenylpyridine;bis(2-phenyl-5-(trideuteriomethyl)pyridine);bis(8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine)
CID 160889837
iridium(3+);bis(2-phenyl-5-(trideuteriomethyl)pyridine);8-pyridin-2-yl-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 170655079
CID 159122348
CID 159122348
iridium;2-[6-(2,3,4,5,6-pentadeuteriophenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;2-phenyl-5-(trideuteriomethyl)pyridine
CID 168730311
8-[4-(1,1-dideuterio-2-methylpropyl)-5-methyl-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;8-[4-(1,1-dideuterio-2-methylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(iridium);methanol;5-methyl-2-phenylpyridine;bis(2-phenyl-5-(trideuteriomethyl)pyridine);trifluoromethanesulfonic acid
CID 162235743
iridium;5-methyl-2-phenylpyridine;8-(3,4,5,6-tetradeuterio-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide
CID 154588177
5-tert-butyl-2-phenylpyridine;iridium;8-pyridin-2-yl-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 153485041
4,5-dimethyl-2-phenylpyridine;bis(iridium);methanol;bis(4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine);8-[5-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;8-[5-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trifluoromethanesulfonic acid
CID 161143382
iridium;2-phenyl-5-(trideuteriomethyl)pyridine;10-pyridin-2-yl-3-(trideuteriomethyl)-9H-[1]benzofuro[2,3-f]quinolin-9-ide
CID 172522803

Frequently Asked Questions

What is the IUPAC name of CID 161419038?
The IUPAC name of CID 161419038 (CID 161419038) is not available.
What is the SMILES notation for CID 161419038?
The canonical SMILES for CID 161419038 is C.C#CC.CO.CO.CS(=O)(=O)[O-].[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[2H]c1nc(-c2[c-]ccc3c2oc2nc(C([2H])([2H])[2H])ccc23)c([2H])c([2H])c1[2H].[2H]c1nc(-c2cccc3c2oc2nc(C([2H])([2H])[2H])ccc23)c([2H])c([2H])c1[2H].[B][B][B].[Ir].[Ir].
What is the InChIKey of CID 161419038?
The InChIKey is FQDZRQJXNCGRAZ-VHMGYEDWSA-M. The full InChI is InChI=1S/C17H12N2O.C17H11N2O.2C12H10N.C3H4.CH4O3S.2CH4O.CH4.B3.2Ir/c2*1-11-8-9-13-12-5-4-6-14(15-7-2-3-10-18-15)16(12)20-17(13)19-11;2*1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;1-3-2;1-5(2,3)4;2*1-2;;1-3-2;;/h2-10H,1H3;2-5,7-10H,1H3;2*2-5,7-9H,1H3;1H,2H3;1H3,(H,2,3,4);2*2H,1H3;1H4;;;/q;3*-1;;;;;;;;/p-1/i2*1D3,2D,3D,7D,10D;2*1D3;;;;;;;;.
What are the key properties of CID 161419038?
CID 161419038 has a molecular weight of 1508.31 g/mol, XLogP of 12.72, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161419038 is sourced from PubChem (CID 161419038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).