CID 162189672

C72H78B3Ir2N4O7SSi2-4 — CID 162189672

IUPAC—
SMILESC.CC#CC.CO.CO.CS(=O)(=O)[O-].C[Si](C)(C)c1ccc[c-]c1-c1nccc2oc3ccccc3c12.C[Si](C)(C)c1ccccc1-c1nccc2oc3ccccc3c12.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[B][B][B].[Ir].[Ir]
InChIInChI=1S/C20H19NOSi.C20H18NOSi.2C12H10N.C4H6.CH4O3S.2CH4O.CH4.B3.2Ir/c2*1-23(2,3)18-11-7-5-9-15(18)20-19-14-8-4-6-10-16(14)22-17(19)12-13-21-20;2*1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;1-3-4-2;1-5(2,3)4;2*1-2;;1-3-2;;/h4-13H,1-3H3;4-8,10-13H,1-3H3;2*2-5,7-9H,1H3;1-2H3;1H3,(H,2,3,4);2*2H,1H3;1H4;;;/q;3*-1;;;;;;;;/p-1/i;;2*1D3;;;;;;;;
InChIKeyBGGLGJNKWOCZPH-GMQSVZGPSA-M
MW1622.58 g/mol
LogP14.80
Rot. Bonds8

About CID 162189672

CID 162189672 (PubChem CID 162189672) has the molecular formula C72H78B3Ir2N4O7SSi2-4 and a molecular weight of 1622.58 g/mol.

Molecular Properties

Compound NameCID 162189672
PubChem CID162189672
Molecular FormulaC72H78B3Ir2N4O7SSi2-4
Molecular Weight1622.58 g/mol
Exact Mass1623.51
IUPAC Name—
SMILESC.CC#CC.CO.CO.CS(=O)(=O)[O-].C[Si](C)(C)c1ccc[c-]c1-c1nccc2oc3ccccc3c12.C[Si](C)(C)c1ccccc1-c1nccc2oc3ccccc3c12.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[B][B][B].[Ir].[Ir]
InChIInChI=1S/C20H19NOSi.C20H18NOSi.2C12H10N.C4H6.CH4O3S.2CH4O.CH4.B3.2Ir/c2*1-23(2,3)18-11-7-5-9-15(18)20-19-14-8-4-6-10-16(14)22-17(19)12-13-21-20;2*1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;1-3-4-2;1-5(2,3)4;2*1-2;;1-3-2;;/h4-13H,1-3H3;4-8,10-13H,1-3H3;2*2-5,7-9H,1H3;1-2H3;1H3,(H,2,3,4);2*2H,1H3;1H4;;;/q;3*-1;;;;;;;;/p-1/i;;2*1D3;;;;;;;;
InChIKeyBGGLGJNKWOCZPH-GMQSVZGPSA-M
XLogP14.80
TPSA175.50 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001622.58
LogP ≤ 514.80
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

CID 159166541
CID 159166541
[2-([1]benzofuro[3,2-c]pyridin-3-yl)benzene-3-id-1-yl]-trimethylsilane;iridium;2-phenyl-5-(trideuteriomethyl)pyridine
CID 155619239
[2-([1]benzofuro[3,2-c]pyridin-1-yl)benzene-3-id-1-yl]-trimethylsilane;iridium
CID 155619347
iridium;5-methyl-2-(3-naphtho[2,1-b][1]benzofuran-4-ylbenzene-6-id-1-yl)pyridine;2-phenyl-5-(trideuteriomethyl)pyridine
CID 172506804
CID 161419038
CID 161419038
iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;trimethyl-(1-phenyl-[1]benzofuro[3,2-c]pyridin-4-yl)silane
CID 155619246
iridium;5-methyl-2-phenylpyridine;trimethyl-[6-[5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-id-1-yl]silane
CID 155608578
[2-([1]benzofuro[2,3-b]pyridin-2-yl)benzene-3-id-1-yl]-trimethylsilane;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 155619259
iridium;5-methyl-2-(3-naphtho[2,1-b][1]benzofuran-4-ylbenzene-6-id-1-yl)pyridine;5-methyl-2-phenylpyridine
CID 172506670
CID 159891967
CID 159891967
CID 159122348
CID 159122348
[4-(4-tert-butyl-3-methyl-2-pyridinyl)-3H-dibenzofuran-3-id-1-yl]-trimethylsilane;iridium;5-methyl-2-phenylpyridine
CID 164797037

Frequently Asked Questions

What is the IUPAC name of CID 162189672?
The IUPAC name of CID 162189672 (CID 162189672) is not available.
What is the SMILES notation for CID 162189672?
The canonical SMILES for CID 162189672 is C.CC#CC.CO.CO.CS(=O)(=O)[O-].C[Si](C)(C)c1ccc[c-]c1-c1nccc2oc3ccccc3c12.C[Si](C)(C)c1ccccc1-c1nccc2oc3ccccc3c12.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[B][B][B].[Ir].[Ir].
What is the InChIKey of CID 162189672?
The InChIKey is BGGLGJNKWOCZPH-GMQSVZGPSA-M. The full InChI is InChI=1S/C20H19NOSi.C20H18NOSi.2C12H10N.C4H6.CH4O3S.2CH4O.CH4.B3.2Ir/c2*1-23(2,3)18-11-7-5-9-15(18)20-19-14-8-4-6-10-16(14)22-17(19)12-13-21-20;2*1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;1-3-4-2;1-5(2,3)4;2*1-2;;1-3-2;;/h4-13H,1-3H3;4-8,10-13H,1-3H3;2*2-5,7-9H,1H3;1-2H3;1H3,(H,2,3,4);2*2H,1H3;1H4;;;/q;3*-1;;;;;;;;/p-1/i;;2*1D3;;;;;;;;.
What are the key properties of CID 162189672?
CID 162189672 has a molecular weight of 1622.58 g/mol, XLogP of 14.80, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162189672 is sourced from PubChem (CID 162189672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).