CID 172534883

C43H39IrN3OSi2-2 — CID 172534883

IUPAC—
SMILESC[Si]1(C)CC[Si](C)(C)c2nc(-c3[c-]ccc4c3oc3cc5c(ccc6ccccc65)cc34)ncc21.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[Ir]
InChIInChI=1S/C30H27N2OSi2.C13H12N.Ir/c1-34(2)14-15-35(3,4)30-27(34)18-31-29(32-30)23-11-7-10-22-25-16-20-13-12-19-8-5-6-9-21(19)24(20)17-26(25)33-28(22)23;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h5-10,12-13,16-18H,14-15H2,1-4H3;3-6,8-9H,1-2H3;/q2*-1;/i;1D3,2D3;
InChIKeyHFHWBNCAXCCIKT-RUHQGNAASA-N
MW868.23 g/mol
LogP10.16
Rot. Bonds4

About CID 172534883

CID 172534883 (PubChem CID 172534883) has the molecular formula C43H39IrN3OSi2-2 and a molecular weight of 868.23 g/mol.

Molecular Properties

Compound NameCID 172534883
PubChem CID172534883
Molecular FormulaC43H39IrN3OSi2-2
Molecular Weight868.23 g/mol
Exact Mass868.26
IUPAC Name—
SMILESC[Si]1(C)CC[Si](C)(C)c2nc(-c3[c-]ccc4c3oc3cc5c(ccc6ccccc65)cc34)ncc21.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[Ir]
InChIInChI=1S/C30H27N2OSi2.C13H12N.Ir/c1-34(2)14-15-35(3,4)30-27(34)18-31-29(32-30)23-11-7-10-22-25-16-20-13-12-19-8-5-6-9-21(19)24(20)17-26(25)33-28(22)23;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h5-10,12-13,16-18H,14-15H2,1-4H3;3-6,8-9H,1-2H3;/q2*-1;/i;1D3,2D3;
InChIKeyHFHWBNCAXCCIKT-RUHQGNAASA-N
XLogP10.16
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.23
LogP ≤ 510.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 172534883 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

iridium;2-(3H-naphtho[2,3-b][1]benzofuran-3-id-4-yl)pyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 140825794
CID 166044054
CID 166044054
2-(3H-dibenzofuran-3-id-4-yl)-[1]benzofuro[2,3-d][1,3]oxazole;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 164756801
CID 162452618
CID 162452618
CID 162452594
CID 162452594
CID 169040331
CID 169040331
CID 162452740
CID 162452740
CID 159414250
CID 159414250
CID 157362002
CID 157362002
CID 176817186
CID 176817186
2-(3H-dibenzofuran-3-id-4-yl)-4-phenyl-5-(trideuteriomethyl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 156621854
CID 176817408
CID 176817408

Frequently Asked Questions

What is the IUPAC name of CID 172534883?
The IUPAC name of CID 172534883 (CID 172534883) is not available.
What is the SMILES notation for CID 172534883?
The canonical SMILES for CID 172534883 is C[Si]1(C)CC[Si](C)(C)c2nc(-c3[c-]ccc4c3oc3cc5c(ccc6ccccc65)cc34)ncc21.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[Ir].
What is the InChIKey of CID 172534883?
The InChIKey is HFHWBNCAXCCIKT-RUHQGNAASA-N. The full InChI is InChI=1S/C30H27N2OSi2.C13H12N.Ir/c1-34(2)14-15-35(3,4)30-27(34)18-31-29(32-30)23-11-7-10-22-25-16-20-13-12-19-8-5-6-9-21(19)24(20)17-26(25)33-28(22)23;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h5-10,12-13,16-18H,14-15H2,1-4H3;3-6,8-9H,1-2H3;/q2*-1;/i;1D3,2D3;.
What are the key properties of CID 172534883?
CID 172534883 has a molecular weight of 868.23 g/mol, XLogP of 10.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172534883 is sourced from PubChem (CID 172534883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).