CID 176873939

C46H44IrN2SSi-2 — CID 176873939

IUPAC—
SMILES[2H]C(C)(C)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])(C)C)ccn2)c2sc3cc4c(ccc5ccccc54)cc3c12.[Ir]
InChIInChI=1S/C29H22NS.C17H22NSi.Ir/c1-17(2)20-12-13-30-26(15-20)23-11-8-18(3)28-25-14-21-10-9-19-6-4-5-7-22(19)24(21)16-27(25)31-29(23)28;1-13(2)15-11-16(14-9-7-6-8-10-14)18-12-17(15)19(3,4)5;/h4-10,12-17H,1-3H3;6-9,11-13H,1-5H3;/q2*-1;/i3D3,17D;13D;
InChIKeyDSXIFMUAYJSERJ-FYTCABQTSA-N
MW882.27 g/mol
LogP12.87
Rot. Bonds6

About CID 176873939

CID 176873939 (PubChem CID 176873939) has the molecular formula C46H44IrN2SSi-2 and a molecular weight of 882.27 g/mol.

Molecular Properties

Compound NameCID 176873939
PubChem CID176873939
Molecular FormulaC46H44IrN2SSi-2
Molecular Weight882.27 g/mol
Exact Mass882.29
IUPAC Name—
SMILES[2H]C(C)(C)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])(C)C)ccn2)c2sc3cc4c(ccc5ccccc54)cc3c12.[Ir]
InChIInChI=1S/C29H22NS.C17H22NSi.Ir/c1-17(2)20-12-13-30-26(15-20)23-11-8-18(3)28-25-14-21-10-9-19-6-4-5-7-22(19)24(21)16-27(25)31-29(23)28;1-13(2)15-11-16(14-9-7-6-8-10-14)18-12-17(15)19(3,4)5;/h4-10,12-17H,1-3H3;6-9,11-13H,1-5H3;/q2*-1;/i3D3,17D;13D;
InChIKeyDSXIFMUAYJSERJ-FYTCABQTSA-N
XLogP12.87
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.27
LogP ≤ 512.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

CID 176873974
CID 176873974
CID 165171493
CID 165171493
CID 176873897
CID 176873897
CID 176873909
CID 176873909
4-(2-deuteriopropan-2-yl)-2-(9-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;[4-(2-deuteriopropan-2-yl)-6-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium
CID 169038556
4-(1-deuterio-1-phenylethyl)-2-phenylpyridine;iridium;trimethyl-[6-[1-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]-3-pyridinyl]silane
CID 177279344
4-(2-deuteriopropan-2-yl)-2-(1-methyl-9H-naphtho[1,2-b][1]benzothiol-9-id-10-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane
CID 165171082
CID 176873905
CID 176873905
[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;3-propan-2-yl-2-(7-propan-2-yl-3H-dibenzothiophen-3-id-4-yl)benzo[e]benzimidazole
CID 156658995
4-(2-deuteriopropan-2-yl)-2-(7-fluoro-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane
CID 165170984
4-[cyclopentyl(dideuterio)methyl]-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 166578358
4-(2-deuteriopropan-2-yl)-2-[7-(2,6-dimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane
CID 165170813

Frequently Asked Questions

What is the IUPAC name of CID 176873939?
The IUPAC name of CID 176873939 (CID 176873939) is not available.
What is the SMILES notation for CID 176873939?
The canonical SMILES for CID 176873939 is [2H]C(C)(C)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])(C)C)ccn2)c2sc3cc4c(ccc5ccccc54)cc3c12.[Ir].
What is the InChIKey of CID 176873939?
The InChIKey is DSXIFMUAYJSERJ-FYTCABQTSA-N. The full InChI is InChI=1S/C29H22NS.C17H22NSi.Ir/c1-17(2)20-12-13-30-26(15-20)23-11-8-18(3)28-25-14-21-10-9-19-6-4-5-7-22(19)24(21)16-27(25)31-29(23)28;1-13(2)15-11-16(14-9-7-6-8-10-14)18-12-17(15)19(3,4)5;/h4-10,12-17H,1-3H3;6-9,11-13H,1-5H3;/q2*-1;/i3D3,17D;13D;.
What are the key properties of CID 176873939?
CID 176873939 has a molecular weight of 882.27 g/mol, XLogP of 12.87, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176873939 is sourced from PubChem (CID 176873939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).