CID 165161292

C46H45IrN3-2 — CID 165161292

IUPAC—
SMILES[2H]C([2H])([2H])c1cnc(-c2[c-]cc3c4cccc5c6ccccc6n(c3c2)c54)cc1C([2H])([2H])C(C)(C)C.[2H]C([2H])([2H])c1cnc(-c2[c-]cccc2)cc1C([2H])([2H])C(C)(C)C.[Ir]
InChIInChI=1S/C29H25N2.C17H20N.Ir/c1-18-17-30-25(14-20(18)16-29(2,3)4)19-12-13-22-24-10-7-9-23-21-8-5-6-11-26(21)31(28(23)24)27(22)15-19;1-13-12-18-16(14-8-6-5-7-9-14)10-15(13)11-17(2,3)4;/h5-11,13-15,17H,16H2,1-4H3;5-8,10,12H,11H2,1-4H3;/q2*-1;/i1D3,16D2;1D3,11D2;
InChIKeyUWYOCJWCFUGYJG-UBGOXLGUSA-N
MW842.17 g/mol
LogP12.04
Rot. Bonds6

About CID 165161292

CID 165161292 (PubChem CID 165161292) has the molecular formula C46H45IrN3-2 and a molecular weight of 842.17 g/mol.

Molecular Properties

Compound NameCID 165161292
PubChem CID165161292
Molecular FormulaC46H45IrN3-2
Molecular Weight842.17 g/mol
Exact Mass842.39
IUPAC Name—
SMILES[2H]C([2H])([2H])c1cnc(-c2[c-]cc3c4cccc5c6ccccc6n(c3c2)c54)cc1C([2H])([2H])C(C)(C)C.[2H]C([2H])([2H])c1cnc(-c2[c-]cccc2)cc1C([2H])([2H])C(C)(C)C.[Ir]
InChIInChI=1S/C29H25N2.C17H20N.Ir/c1-18-17-30-25(14-20(18)16-29(2,3)4)19-12-13-22-24-10-7-9-23-21-8-5-6-11-26(21)31(28(23)24)27(22)15-19;1-13-12-18-16(14-8-6-5-7-9-14)10-15(13)11-17(2,3)4;/h5-11,13-15,17H,16H2,1-4H3;5-8,10,12H,11H2,1-4H3;/q2*-1;/i1D3,16D2;1D3,11D2;
InChIKeyUWYOCJWCFUGYJG-UBGOXLGUSA-N
XLogP12.04
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.17
LogP ≤ 512.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenyl-5-(trideuteriomethyl)pyridine;2-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-3H-benzimidazolo[1,2-c]quinazolin-3-ide;iridium
CID 164709240
CID 165160967
CID 165160967
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 153490160
CID 153490160
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
CID 168771829
CID 168771829
4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;9-methyl-2-[2-(trideuteriomethyl)-5-[5-(trideuteriomethyl)-2-pyridinyl]benzene-4-id-1-yl]carbazole
CID 166503093
4-[dideuterio(phenyl)methyl]-2-phenyl-5-(trideuteriomethyl)pyridine;iridium;4-phenyl-2-phenyl-5-(trideuteriomethyl)pyridine
CID 162707508
8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-3,5-bis(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide-2-carbonitrile;iridium;2-phenyl-5-(trideuteriomethyl)pyridine
CID 176645738
CID 164803445
CID 164803445
1-(3,5-ditert-butylphenyl)-8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-c]pyridin-7-ide;iridium;2-phenylpyridine
CID 176645837
4-(deuteriomethyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium
CID 162454588

Frequently Asked Questions

What is the IUPAC name of CID 165161292?
The IUPAC name of CID 165161292 (CID 165161292) is not available.
What is the SMILES notation for CID 165161292?
The canonical SMILES for CID 165161292 is [2H]C([2H])([2H])c1cnc(-c2[c-]cc3c4cccc5c6ccccc6n(c3c2)c54)cc1C([2H])([2H])C(C)(C)C.[2H]C([2H])([2H])c1cnc(-c2[c-]cccc2)cc1C([2H])([2H])C(C)(C)C.[Ir].
What is the InChIKey of CID 165161292?
The InChIKey is UWYOCJWCFUGYJG-UBGOXLGUSA-N. The full InChI is InChI=1S/C29H25N2.C17H20N.Ir/c1-18-17-30-25(14-20(18)16-29(2,3)4)19-12-13-22-24-10-7-9-23-21-8-5-6-11-26(21)31(28(23)24)27(22)15-19;1-13-12-18-16(14-8-6-5-7-9-14)10-15(13)11-17(2,3)4;/h5-11,13-15,17H,16H2,1-4H3;5-8,10,12H,11H2,1-4H3;/q2*-1;/i1D3,16D2;1D3,11D2;.
What are the key properties of CID 165161292?
CID 165161292 has a molecular weight of 842.17 g/mol, XLogP of 12.04, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165161292 is sourced from PubChem (CID 165161292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).