CID 161321855

C112H114ClF3Ir2N5O9S-3 — CID 161321855

IUPAC—
SMILESCO.CO.O=S(=O)(O)C(F)(F)F.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2c3ccc3c2ccc2c4ccccc4oc23)cc1CC(C)(C)C.[2H]C([2H])([2H])c1cnc(-c2cccc3c2oc2c3ccc3c2ccc2c4ccccc4oc23)cc1CC(C)(C)C.[2H]C([2H])([2H])c1cnc(Cl)cc1C([2H])([2H])C(C)(C)C.[2H]C([2H])(c1ccc(-c2[c-]cccc2)nc1)C(C)(C)C.[2H]C([2H])(c1ccc(-c2[c-]cccc2)nc1)C(C)(C)C.[Ir].[Ir]
InChIInChI=1S/C33H27NO2.C33H26NO2.2C16H18N.C11H16ClN.CHF3O3S.2CH4O.2Ir/c2*1-19-18-34-28(16-20(19)17-33(2,3)4)27-10-7-9-22-24-14-15-25-26(31(24)36-32(22)27)13-12-23-21-8-5-6-11-29(21)35-30(23)25;2*1-16(2,3)11-13-9-10-15(17-12-13)14-7-5-4-6-8-14;1-8-7-13-10(12)5-9(8)6-11(2,3)4;2-1(3,4)8(5,6)7;2*1-2;;/h5-16,18H,17H2,1-4H3;5-9,11-16,18H,17H2,1-4H3;2*4-7,9-10,12H,11H2,1-3H3;5,7H,6H2,1-4H3;(H,5,6,7);2*2H,1H3;;/q;3*-1;;;;;;/i2*1D3;2*11D2;1D3,6D2;;;;;
InChIKeyWLENTBGSFGWTLL-DFZJDFNPSA-N
MW2198.21 g/mol
LogP30.51
Rot. Bonds12

About CID 161321855

CID 161321855 (PubChem CID 161321855) has the molecular formula C112H114ClF3Ir2N5O9S-3 and a molecular weight of 2198.21 g/mol.

Molecular Properties

Compound NameCID 161321855
PubChem CID161321855
Molecular FormulaC112H114ClF3Ir2N5O9S-3
Molecular Weight2198.21 g/mol
Exact Mass2197.82
IUPAC Name—
SMILESCO.CO.O=S(=O)(O)C(F)(F)F.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2c3ccc3c2ccc2c4ccccc4oc23)cc1CC(C)(C)C.[2H]C([2H])([2H])c1cnc(-c2cccc3c2oc2c3ccc3c2ccc2c4ccccc4oc23)cc1CC(C)(C)C.[2H]C([2H])([2H])c1cnc(Cl)cc1C([2H])([2H])C(C)(C)C.[2H]C([2H])(c1ccc(-c2[c-]cccc2)nc1)C(C)(C)C.[2H]C([2H])(c1ccc(-c2[c-]cccc2)nc1)C(C)(C)C.[Ir].[Ir]
InChIInChI=1S/C33H27NO2.C33H26NO2.2C16H18N.C11H16ClN.CHF3O3S.2CH4O.2Ir/c2*1-19-18-34-28(16-20(19)17-33(2,3)4)27-10-7-9-22-24-14-15-25-26(31(24)36-32(22)27)13-12-23-21-8-5-6-11-29(21)35-30(23)25;2*1-16(2,3)11-13-9-10-15(17-12-13)14-7-5-4-6-8-14;1-8-7-13-10(12)5-9(8)6-11(2,3)4;2-1(3,4)8(5,6)7;2*1-2;;/h5-16,18H,17H2,1-4H3;5-9,11-16,18H,17H2,1-4H3;2*4-7,9-10,12H,11H2,1-3H3;5,7H,6H2,1-4H3;(H,5,6,7);2*2H,1H3;;/q;3*-1;;;;;;/i2*1D3;2*11D2;1D3,6D2;;;;;
InChIKeyWLENTBGSFGWTLL-DFZJDFNPSA-N
XLogP30.51
TPSA211.84 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms133
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002198.21
LogP ≤ 530.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

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CID 160588668
2-(3H-dibenzofuran-3-id-4-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 171730805
CID 159547235
CID 159547235
5-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;iridium;2-(9H-phenanthro[1,2-b][1]benzofuran-9-id-10-yl)-4,5-bis(trideuteriomethyl)pyridine
CID 177109120
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
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(3,15-dioxahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20,23-undecaen-5-yl)-5-(trideuteriomethyl)pyridine
CID 153490155
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
5-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;iridium;2-(5-phenyl-9H-naphtho[2,1-b][1]benzofuran-9-id-8-yl)-4,5-bis(trideuteriomethyl)pyridine
CID 171051737
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)-5-(trideuteriomethyl)pyridine
CID 153428694
2-(3H-dibenzofuran-3-id-4-yl)-4-phenyl-5-(trideuteriomethyl)pyridine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium
CID 156621826

Frequently Asked Questions

What is the IUPAC name of CID 161321855?
The IUPAC name of CID 161321855 (CID 161321855) is not available.
What is the SMILES notation for CID 161321855?
The canonical SMILES for CID 161321855 is CO.CO.O=S(=O)(O)C(F)(F)F.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2c3ccc3c2ccc2c4ccccc4oc23)cc1CC(C)(C)C.[2H]C([2H])([2H])c1cnc(-c2cccc3c2oc2c3ccc3c2ccc2c4ccccc4oc23)cc1CC(C)(C)C.[2H]C([2H])([2H])c1cnc(Cl)cc1C([2H])([2H])C(C)(C)C.[2H]C([2H])(c1ccc(-c2[c-]cccc2)nc1)C(C)(C)C.[2H]C([2H])(c1ccc(-c2[c-]cccc2)nc1)C(C)(C)C.[Ir].[Ir].
What is the InChIKey of CID 161321855?
The InChIKey is WLENTBGSFGWTLL-DFZJDFNPSA-N. The full InChI is InChI=1S/C33H27NO2.C33H26NO2.2C16H18N.C11H16ClN.CHF3O3S.2CH4O.2Ir/c2*1-19-18-34-28(16-20(19)17-33(2,3)4)27-10-7-9-22-24-14-15-25-26(31(24)36-32(22)27)13-12-23-21-8-5-6-11-29(21)35-30(23)25;2*1-16(2,3)11-13-9-10-15(17-12-13)14-7-5-4-6-8-14;1-8-7-13-10(12)5-9(8)6-11(2,3)4;2-1(3,4)8(5,6)7;2*1-2;;/h5-16,18H,17H2,1-4H3;5-9,11-16,18H,17H2,1-4H3;2*4-7,9-10,12H,11H2,1-3H3;5,7H,6H2,1-4H3;(H,5,6,7);2*2H,1H3;;/q;3*-1;;;;;;/i2*1D3;2*11D2;1D3,6D2;;;;;.
What are the key properties of CID 161321855?
CID 161321855 has a molecular weight of 2198.21 g/mol, XLogP of 30.51, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161321855 is sourced from PubChem (CID 161321855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).