CID 160588668

C89H85Ir2N4O4-3 — CID 160588668

IUPAC—
SMILESC.CO.CO.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2c4ccccc4c4ccccc4c32)cc1C([2H])([2H])[2H].[2H]C([2H])([2H])c1cnc(-c2cccc3c2oc2c4ccccc4c4ccccc4c32)cc1C([2H])([2H])[2H].[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/C27H19NO.C27H18NO.2C16H18N.2CH4O.CH4.2Ir/c2*1-16-14-24(28-15-17(16)2)22-12-7-13-23-25-20-10-5-3-8-18(20)19-9-4-6-11-21(19)27(25)29-26(22)23;2*1-16(2,3)11-13-9-10-15(17-12-13)14-7-5-4-6-8-14;2*1-2;;;/h3-15H,1-2H3;3-11,13-15H,1-2H3;2*4-7,9-10,12H,11H2,1-3H3;2*2H,1H3;1H4;;/q;3*-1;;;;;/i2*1D3,2D3;2*11D2;;;;;
InChIKeyWZMXNIZODJUPJL-MLHYQPIJSA-N
MW1675.21 g/mol
LogP23.07
Rot. Bonds10

About CID 160588668

CID 160588668 (PubChem CID 160588668) has the molecular formula C89H85Ir2N4O4-3 and a molecular weight of 1675.21 g/mol.

Molecular Properties

Compound NameCID 160588668
PubChem CID160588668
Molecular FormulaC89H85Ir2N4O4-3
Molecular Weight1675.21 g/mol
Exact Mass1675.69
IUPAC Name—
SMILESC.CO.CO.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2c4ccccc4c4ccccc4c32)cc1C([2H])([2H])[2H].[2H]C([2H])([2H])c1cnc(-c2cccc3c2oc2c4ccccc4c4ccccc4c32)cc1C([2H])([2H])[2H].[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/C27H19NO.C27H18NO.2C16H18N.2CH4O.CH4.2Ir/c2*1-16-14-24(28-15-17(16)2)22-12-7-13-23-25-20-10-5-3-8-18(20)19-9-4-6-11-21(19)27(25)29-26(22)23;2*1-16(2,3)11-13-9-10-15(17-12-13)14-7-5-4-6-8-14;2*1-2;;;/h3-15H,1-2H3;3-11,13-15H,1-2H3;2*4-7,9-10,12H,11H2,1-3H3;2*2H,1H3;1H4;;/q;3*-1;;;;;/i2*1D3,2D3;2*11D2;;;;;
InChIKeyWZMXNIZODJUPJL-MLHYQPIJSA-N
XLogP23.07
TPSA118.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms99
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001675.21
LogP ≤ 523.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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
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
CID 159253476
CID 159253476
CID 161321855
CID 161321855
CID 157370279
CID 157370279
CID 159547235
CID 159547235
8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenyl-4,5-bis(trideuteriomethyl)pyridine
CID 169281762
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
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
2-[2-(1,1-dideuterio-2,2-dimethylpropyl)-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl]-4-(dideuteriomethyl)-5-(trideuteriomethyl)pyridine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium
CID 162454574
6-[4-[2-deuterio-4-(2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-3-phenyl-7H-dibenzofuran-7-ide-4-carbonitrile;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;iridium
CID 169301606
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

Frequently Asked Questions

What is the IUPAC name of CID 160588668?
The IUPAC name of CID 160588668 (CID 160588668) is not available.
What is the SMILES notation for CID 160588668?
The canonical SMILES for CID 160588668 is C.CO.CO.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2c4ccccc4c4ccccc4c32)cc1C([2H])([2H])[2H].[2H]C([2H])([2H])c1cnc(-c2cccc3c2oc2c4ccccc4c4ccccc4c32)cc1C([2H])([2H])[2H].[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 160588668?
The InChIKey is WZMXNIZODJUPJL-MLHYQPIJSA-N. The full InChI is InChI=1S/C27H19NO.C27H18NO.2C16H18N.2CH4O.CH4.2Ir/c2*1-16-14-24(28-15-17(16)2)22-12-7-13-23-25-20-10-5-3-8-18(20)19-9-4-6-11-21(19)27(25)29-26(22)23;2*1-16(2,3)11-13-9-10-15(17-12-13)14-7-5-4-6-8-14;2*1-2;;;/h3-15H,1-2H3;3-11,13-15H,1-2H3;2*4-7,9-10,12H,11H2,1-3H3;2*2H,1H3;1H4;;/q;3*-1;;;;;/i2*1D3,2D3;2*11D2;;;;;.
What are the key properties of CID 160588668?
CID 160588668 has a molecular weight of 1675.21 g/mol, XLogP of 23.07, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160588668 is sourced from PubChem (CID 160588668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).