CID 166043896

C53H43IrN3O-2 — CID 166043896

IUPAC—
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])(c1ccc(-c2ccnc(-c3[c-]ccc4c3oc3ccc5c(c6ccccc6n5-c5ccccc5)c34)c2)cc1)C(C)(C)C.[Ir]
InChIInChI=1S/C40H31N2O.C13H12N.Ir/c1-40(2,3)25-26-16-18-27(19-17-26)28-22-23-41-33(24-28)30-13-9-14-32-38-36(43-39(30)32)21-20-35-37(38)31-12-7-8-15-34(31)42(35)29-10-5-4-6-11-29;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h4-12,14-24H,25H2,1-3H3;3-6,8-9H,1-2H3;/q2*-1;/i25D2;1D3,2D3;
InChIKeyJUAUAQIUSHDDAJ-ODECCZGXSA-N
MW938.21 g/mol
LogP13.96
Rot. Bonds7

About CID 166043896

CID 166043896 (PubChem CID 166043896) has the molecular formula C53H43IrN3O-2 and a molecular weight of 938.21 g/mol.

Molecular Properties

Compound NameCID 166043896
PubChem CID166043896
Molecular FormulaC53H43IrN3O-2
Molecular Weight938.21 g/mol
Exact Mass938.35
IUPAC Name—
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])(c1ccc(-c2ccnc(-c3[c-]ccc4c3oc3ccc5c(c6ccccc6n5-c5ccccc5)c34)c2)cc1)C(C)(C)C.[Ir]
InChIInChI=1S/C40H31N2O.C13H12N.Ir/c1-40(2,3)25-26-16-18-27(19-17-26)28-22-23-41-33(24-28)30-13-9-14-32-38-36(43-39(30)32)21-20-35-37(38)31-12-7-8-15-34(31)42(35)29-10-5-4-6-11-29;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h4-12,14-24H,25H2,1-3H3;3-6,8-9H,1-2H3;/q2*-1;/i25D2;1D3,2D3;
InChIKeyJUAUAQIUSHDDAJ-ODECCZGXSA-N
XLogP13.96
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500938.21
LogP ≤ 513.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-pyridinyl]-7-phenyl-3H-[1]benzofuro[2,3-b]carbazol-3-ide;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 166044015
CID 166044021
CID 166044021
CID 166044002
CID 166044002
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
4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine
CID 166503227
CID 166044054
CID 166044054
2-(3H-dibenzofuran-3-id-4-yl)-4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]pyridine;iridium;5-(trideuteriomethyl)-2-[3-[2-(trideuteriomethyl)phenyl]benzene-6-id-1-yl]pyridine
CID 166502931
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 166044009
CID 166044009
6-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-pyridinyl]-7H-dibenzofuran-7-ide-4-carbonitrile;iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine
CID 166503332
4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;2-[2-methanidyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine
CID 166502963
4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-(3H-naphtho[2,3-b][1]benzofuran-3-id-2-yl)pyridine;5-(dideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium
CID 166043925

Frequently Asked Questions

What is the IUPAC name of CID 166043896?
The IUPAC name of CID 166043896 (CID 166043896) is not available.
What is the SMILES notation for CID 166043896?
The canonical SMILES for CID 166043896 is [2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])(c1ccc(-c2ccnc(-c3[c-]ccc4c3oc3ccc5c(c6ccccc6n5-c5ccccc5)c34)c2)cc1)C(C)(C)C.[Ir].
What is the InChIKey of CID 166043896?
The InChIKey is JUAUAQIUSHDDAJ-ODECCZGXSA-N. The full InChI is InChI=1S/C40H31N2O.C13H12N.Ir/c1-40(2,3)25-26-16-18-27(19-17-26)28-22-23-41-33(24-28)30-13-9-14-32-38-36(43-39(30)32)21-20-35-37(38)31-12-7-8-15-34(31)42(35)29-10-5-4-6-11-29;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h4-12,14-24H,25H2,1-3H3;3-6,8-9H,1-2H3;/q2*-1;/i25D2;1D3,2D3;.
What are the key properties of CID 166043896?
CID 166043896 has a molecular weight of 938.21 g/mol, XLogP of 13.96, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166043896 is sourced from PubChem (CID 166043896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).