CID 159122348

C71H64B2Ir2N6O5S3-4 — CID 159122348

IUPAC—
SMILESCC#CC#CC#CC.CO.CO.CS(=O)(=O)[O-].Cc1ccc(-c2[c-]cccc2)nc1.Cc1ccc(-c2[c-]cccc2)nc1.[2H]c1c(C([2H])([2H])[2H])cnc(-c2[c-]ccc3c2sc2nc(C([2H])([2H])[2H])ccc23)c1[2H].[2H]c1c(C([2H])([2H])[2H])cnc(-c2cccc3c2sc2nc(C([2H])([2H])[2H])ccc23)c1[2H].[B][B].[Ir].[Ir]
InChIInChI=1S/C18H14N2S.C18H13N2S.2C12H10N.C8H6.CH4O3S.2CH4O.B2.2Ir/c2*1-11-6-9-16(19-10-11)15-5-3-4-13-14-8-7-12(2)20-18(14)21-17(13)15;2*1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;1-3-5-7-8-6-4-2;1-5(2,3)4;3*1-2;;/h3-10H,1-2H3;3-4,6-10H,1-2H3;2*2-5,7-9H,1H3;1-2H3;1H3,(H,2,3,4);2*2H,1H3;;;/q;3*-1;;;;;;;/p-1/i2*1D3,2D3,6D,9D;;;;;;;;;
InChIKeyDUKXYTXIHGGSAF-VTXMYBMKSA-M
MW1599.69 g/mol
LogP14.42
Rot. Bonds8

About CID 159122348

CID 159122348 (PubChem CID 159122348) has the molecular formula C71H64B2Ir2N6O5S3-4 and a molecular weight of 1599.69 g/mol.

Molecular Properties

Compound NameCID 159122348
PubChem CID159122348
Molecular FormulaC71H64B2Ir2N6O5S3-4
Molecular Weight1599.69 g/mol
Exact Mass1600.46
IUPAC Name—
SMILESCC#CC#CC#CC.CO.CO.CS(=O)(=O)[O-].Cc1ccc(-c2[c-]cccc2)nc1.Cc1ccc(-c2[c-]cccc2)nc1.[2H]c1c(C([2H])([2H])[2H])cnc(-c2[c-]ccc3c2sc2nc(C([2H])([2H])[2H])ccc23)c1[2H].[2H]c1c(C([2H])([2H])[2H])cnc(-c2cccc3c2sc2nc(C([2H])([2H])[2H])ccc23)c1[2H].[B][B].[Ir].[Ir]
InChIInChI=1S/C18H14N2S.C18H13N2S.2C12H10N.C8H6.CH4O3S.2CH4O.B2.2Ir/c2*1-11-6-9-16(19-10-11)15-5-3-4-13-14-8-7-12(2)20-18(14)21-17(13)15;2*1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;1-3-5-7-8-6-4-2;1-5(2,3)4;3*1-2;;/h3-10H,1-2H3;3-4,6-10H,1-2H3;2*2-5,7-9H,1H3;1-2H3;1H3,(H,2,3,4);2*2H,1H3;;;/q;3*-1;;;;;;;/p-1/i2*1D3,2D3,6D,9D;;;;;;;;;
InChIKeyDUKXYTXIHGGSAF-VTXMYBMKSA-M
XLogP14.42
TPSA175.00 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001599.69
LogP ≤ 514.42
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

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
CID 161419038
CID 161419038
CID 159166541
CID 159166541
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
CID 162189672
CID 162189672
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;2-phenyl-5-(trideuteriomethyl)pyridine;10-pyridin-2-yl-3-(trideuteriomethyl)-9H-[1]benzofuro[2,3-f]quinolin-9-ide
CID 172522803
[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;8-[4-(1,1-dideuterio-2-methylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium
CID 155612758
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
iridium;2-[6-(2,3,4,5,6-pentadeuteriophenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;2-phenyl-5-(trideuteriomethyl)pyridine
CID 168730311
iridium;5-methyl-2-phenylpyridine;8-thieno[3,2-b]pyridin-5-yl-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 168828732
iridium;2-phenylpyridine;trimethyl-[6-(5-methyl-2-pyridinyl)-7H-dibenzothiophen-7-id-3-yl]silane
CID 155608412

Frequently Asked Questions

What is the IUPAC name of CID 159122348?
The IUPAC name of CID 159122348 (CID 159122348) is not available.
What is the SMILES notation for CID 159122348?
The canonical SMILES for CID 159122348 is CC#CC#CC#CC.CO.CO.CS(=O)(=O)[O-].Cc1ccc(-c2[c-]cccc2)nc1.Cc1ccc(-c2[c-]cccc2)nc1.[2H]c1c(C([2H])([2H])[2H])cnc(-c2[c-]ccc3c2sc2nc(C([2H])([2H])[2H])ccc23)c1[2H].[2H]c1c(C([2H])([2H])[2H])cnc(-c2cccc3c2sc2nc(C([2H])([2H])[2H])ccc23)c1[2H].[B][B].[Ir].[Ir].
What is the InChIKey of CID 159122348?
The InChIKey is DUKXYTXIHGGSAF-VTXMYBMKSA-M. The full InChI is InChI=1S/C18H14N2S.C18H13N2S.2C12H10N.C8H6.CH4O3S.2CH4O.B2.2Ir/c2*1-11-6-9-16(19-10-11)15-5-3-4-13-14-8-7-12(2)20-18(14)21-17(13)15;2*1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;1-3-5-7-8-6-4-2;1-5(2,3)4;3*1-2;;/h3-10H,1-2H3;3-4,6-10H,1-2H3;2*2-5,7-9H,1H3;1-2H3;1H3,(H,2,3,4);2*2H,1H3;;;/q;3*-1;;;;;;;/p-1/i2*1D3,2D3,6D,9D;;;;;;;;;.
What are the key properties of CID 159122348?
CID 159122348 has a molecular weight of 1599.69 g/mol, XLogP of 14.42, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159122348 is sourced from PubChem (CID 159122348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).