CID 166044009

C50H42IrN2O-2 — CID 166044009

IUPAC—
SMILES[2H]C([2H])([2H])c1cc(C([2H])([2H])C(C)(C)C)ccc1-c1ccnc(-c2[c-]ccc3c2oc2c3ccc3ccc4ccccc4c32)c1.[2H]C([2H])c1ccc(-c2[c-]cc(C([2H])([2H])[2H])cc2)nc1.[Ir]
InChIInChI=1S/C37H30NO.C13H12N.Ir/c1-23-20-24(22-37(2,3)4)12-16-28(23)27-18-19-38-33(21-27)32-11-7-10-30-31-17-15-26-14-13-25-8-5-6-9-29(25)34(26)36(31)39-35(30)32;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h5-10,12-21H,22H2,1-4H3;3-6,8-9H,1-2H3;/q2*-1;/i1D3,22D2;1D3,2D2;
InChIKeyYQQNZLOSNHUEDO-XGFNLXBWSA-N
MW889.18 g/mol
LogP13.48
Rot. Bonds7

About CID 166044009

CID 166044009 (PubChem CID 166044009) has the molecular formula C50H42IrN2O-2 and a molecular weight of 889.18 g/mol.

Molecular Properties

Compound NameCID 166044009
PubChem CID166044009
Molecular FormulaC50H42IrN2O-2
Molecular Weight889.18 g/mol
Exact Mass889.36
IUPAC Name—
SMILES[2H]C([2H])([2H])c1cc(C([2H])([2H])C(C)(C)C)ccc1-c1ccnc(-c2[c-]ccc3c2oc2c3ccc3ccc4ccccc4c32)c1.[2H]C([2H])c1ccc(-c2[c-]cc(C([2H])([2H])[2H])cc2)nc1.[Ir]
InChIInChI=1S/C37H30NO.C13H12N.Ir/c1-23-20-24(22-37(2,3)4)12-16-28(23)27-18-19-38-33(21-27)32-11-7-10-30-31-17-15-26-14-13-25-8-5-6-9-29(25)34(26)36(31)39-35(30)32;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h5-10,12-21H,22H2,1-4H3;3-6,8-9H,1-2H3;/q2*-1;/i1D3,22D2;1D3,2D2;
InChIKeyYQQNZLOSNHUEDO-XGFNLXBWSA-N
XLogP13.48
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.18
LogP ≤ 513.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;trimethyl-[4-[2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4-pyridinyl]phenyl]silane
CID 166043851
CID 162452766
CID 162452766
4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;2-[3-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium
CID 166502922
CID 166044002
CID 166044002
CID 162452568
CID 162452568
CID 166044054
CID 166044054
4-[4-[4-(1-deuteriocyclopentyl)-2-(trideuteriomethyl)phenyl]-2-(trideuteriomethyl)phenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium
CID 162452923
5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;4-[4-(3-methylpentan-3-yl)-2-(trideuteriomethyl)phenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine
CID 162452873
2-[5-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-methanidyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine;4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium
CID 166502997
CID 162452827
CID 162452827
tris(4-[4-(3-deuteriopentan-3-yl)-2-(trideuteriomethyl)phenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine);5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;tris(iridium);4-methyl-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 159079997
tris(4-[4-[4-(1-deuteriocyclopentyl)-2-(trideuteriomethyl)phenyl]-2-(trideuteriomethyl)phenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine);5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;tris(iridium);4-methyl-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 158027405

Frequently Asked Questions

What is the IUPAC name of CID 166044009?
The IUPAC name of CID 166044009 (CID 166044009) is not available.
What is the SMILES notation for CID 166044009?
The canonical SMILES for CID 166044009 is [2H]C([2H])([2H])c1cc(C([2H])([2H])C(C)(C)C)ccc1-c1ccnc(-c2[c-]ccc3c2oc2c3ccc3ccc4ccccc4c32)c1.[2H]C([2H])c1ccc(-c2[c-]cc(C([2H])([2H])[2H])cc2)nc1.[Ir].
What is the InChIKey of CID 166044009?
The InChIKey is YQQNZLOSNHUEDO-XGFNLXBWSA-N. The full InChI is InChI=1S/C37H30NO.C13H12N.Ir/c1-23-20-24(22-37(2,3)4)12-16-28(23)27-18-19-38-33(21-27)32-11-7-10-30-31-17-15-26-14-13-25-8-5-6-9-29(25)34(26)36(31)39-35(30)32;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h5-10,12-21H,22H2,1-4H3;3-6,8-9H,1-2H3;/q2*-1;/i1D3,22D2;1D3,2D2;.
What are the key properties of CID 166044009?
CID 166044009 has a molecular weight of 889.18 g/mol, XLogP of 13.48, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166044009 is sourced from PubChem (CID 166044009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).