CID 159166541

C63H60B3Ir2N4O7S-4 — CID 159166541

IUPAC—
SMILESC.C.CO.CO.CS(=O)(=O)[O-].Cc1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[2H]c1nc(-c2[c-]ccc3c2oc2ccccc23)c([2H])c([2H])c1[2H].[2H]c1nc(-c2cccc3c2oc2ccccc23)c([2H])c([2H])c1[2H].[B][B][B].[Ir].[Ir]
InChIInChI=1S/C17H11NO.C17H10NO.2C12H10N.CH4O3S.2CH4O.2CH4.B3.2Ir/c2*1-2-10-16-12(6-1)13-7-5-8-14(17(13)19-16)15-9-3-4-11-18-15;2*1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;1-5(2,3)4;2*1-2;;;1-3-2;;/h1-11H;1-7,9-11H;2*2-5,7-9H,1H3;1H3,(H,2,3,4);2*2H,1H3;2*1H4;;;/q;3*-1;;;;;;;;/p-1/i2*3D,4D,9D,11D;1D3;;;;;;;;;
InChIKeyKVWWGNNAGWTERN-MJLFLONNSA-M
MW1445.20 g/mol
LogP13.31
Rot. Bonds5

About CID 159166541

CID 159166541 (PubChem CID 159166541) has the molecular formula C63H60B3Ir2N4O7S-4 and a molecular weight of 1445.20 g/mol.

Molecular Properties

Compound NameCID 159166541
PubChem CID159166541
Molecular FormulaC63H60B3Ir2N4O7S-4
Molecular Weight1445.20 g/mol
Exact Mass1446.44
IUPAC Name—
SMILESC.C.CO.CO.CS(=O)(=O)[O-].Cc1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[2H]c1nc(-c2[c-]ccc3c2oc2ccccc23)c([2H])c([2H])c1[2H].[2H]c1nc(-c2cccc3c2oc2ccccc23)c([2H])c([2H])c1[2H].[B][B][B].[Ir].[Ir]
InChIInChI=1S/C17H11NO.C17H10NO.2C12H10N.CH4O3S.2CH4O.2CH4.B3.2Ir/c2*1-2-10-16-12(6-1)13-7-5-8-14(17(13)19-16)15-9-3-4-11-18-15;2*1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;1-5(2,3)4;2*1-2;;;1-3-2;;/h1-11H;1-7,9-11H;2*2-5,7-9H,1H3;1H3,(H,2,3,4);2*2H,1H3;2*1H4;;;/q;3*-1;;;;;;;;/p-1/i2*3D,4D,9D,11D;1D3;;;;;;;;;
InChIKeyKVWWGNNAGWTERN-MJLFLONNSA-M
XLogP13.31
TPSA175.50 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001445.20
LogP ≤ 513.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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'}

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Related Compounds

CID 161419038
CID 161419038
iridium;2-phenyl-5-(trideuteriomethyl)pyridine;2,3,4,5-tetradeuterio-6-(3H-dibenzofuran-3-id-4-yl)pyridine
CID 154587965
iridium;2-[6-(2,3,4,5,6-pentadeuteriophenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;2-phenyl-5-(trideuteriomethyl)pyridine
CID 168730311
2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;5-methyl-2-phenylpyridine
CID 140775803
iridium;5-methyl-2-phenylpyridine;2,3,4,5-tetradeuterio-6-(2-methyl-7H-[1]benzothiolo[5,6-b][1]benzofuran-7-id-8-yl)pyridine
CID 168829933
2-(7H-[1]benzothiolo[5,6-b][1]benzofuran-7-id-8-yl)-3,4,5,6-tetradeuteriopyridine;iridium;5-methyl-2-phenylpyridine
CID 168829834
CID 162189672
CID 162189672
iridium;5-methyl-2-phenylpyridine;trimethyl-[6-[5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-id-1-yl]silane
CID 155608578
tetrakis(2-(3H-dibenzofuran-3-id-4-yl)pyridine);tetrakis(iridium);4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine;4-methyl-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-phenyl-5-(trideuteriomethyl)pyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 160684487
2-(3H-dibenzofuran-3-id-4-yl)-5-methylpyridine;iridium;4-methyl-2-phenyl-5-propan-2-ylpyridine
CID 164797600
3,4-dideuterio-5-(2-deuteriopropan-2-yl)-2-phenylpyridine;iridium;2,3,4,5-tetradeuterio-6-(7-methyl-3H-dibenzofuran-3-id-4-yl)pyridine
CID 154587720
CID 159122348
CID 159122348

Frequently Asked Questions

What is the IUPAC name of CID 159166541?
The IUPAC name of CID 159166541 (CID 159166541) is not available.
What is the SMILES notation for CID 159166541?
The canonical SMILES for CID 159166541 is C.C.CO.CO.CS(=O)(=O)[O-].Cc1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[2H]c1nc(-c2[c-]ccc3c2oc2ccccc23)c([2H])c([2H])c1[2H].[2H]c1nc(-c2cccc3c2oc2ccccc23)c([2H])c([2H])c1[2H].[B][B][B].[Ir].[Ir].
What is the InChIKey of CID 159166541?
The InChIKey is KVWWGNNAGWTERN-MJLFLONNSA-M. The full InChI is InChI=1S/C17H11NO.C17H10NO.2C12H10N.CH4O3S.2CH4O.2CH4.B3.2Ir/c2*1-2-10-16-12(6-1)13-7-5-8-14(17(13)19-16)15-9-3-4-11-18-15;2*1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;1-5(2,3)4;2*1-2;;;1-3-2;;/h1-11H;1-7,9-11H;2*2-5,7-9H,1H3;1H3,(H,2,3,4);2*2H,1H3;2*1H4;;;/q;3*-1;;;;;;;;/p-1/i2*3D,4D,9D,11D;1D3;;;;;;;;;.
What are the key properties of CID 159166541?
CID 159166541 has a molecular weight of 1445.20 g/mol, XLogP of 13.31, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159166541 is sourced from PubChem (CID 159166541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).