2-(4-cyclohexylbenzene-6-id-1-yl)pyridine;2-(10,10-dithiophen-2-yl-3H-benzo[b][1,4]benzoxasilin-3-id-4-yl)pyridine;iridium

C42H34IrN2OS2Si-2 — CID 153433079

IUPAC2-(4-cyclohexylbenzene-6-id-1-yl)pyridine;2-(10,10-dithiophen-2-yl-3H-benzo[b][1,4]benzoxasilin-3-id-4-yl)pyridine;iridium
SMILES[Ir].[c-]1cc(C2CCCCC2)ccc1-c1ccccn1.[c-]1ccc2c(c1-c1ccccn1)Oc1ccccc1[Si]2(c1cccs1)c1cccs1
InChIInChI=1S/C25H16NOS2Si.C17H18N.Ir/c1-2-11-21-20(10-1)27-25-18(19-9-3-4-15-26-19)8-5-12-22(25)30(21,23-13-6-16-28-23)24-14-7-17-29-24;1-2-6-14(7-3-1)15-9-11-16(12-10-15)17-8-4-5-13-18-17;/h1-7,9-17H;4-5,8-11,13-14H,1-3,6-7H2;/q2*-1;
InChIKeyYJDFHCOFCQTDIS-UHFFFAOYSA-N
MW867.18 g/mol
LogP8.75
Rot. Bonds5

About 2-(4-cyclohexylbenzene-6-id-1-yl)pyridine;2-(10,10-dithiophen-2-yl-3H-benzo[b][1,4]benzoxasilin-3-id-4-yl)pyridine;iridium

2-(4-cyclohexylbenzene-6-id-1-yl)pyridine;2-(10,10-dithiophen-2-yl-3H-benzo[b][1,4]benzoxasilin-3-id-4-yl)pyridine;iridium (PubChem CID 153433079) has the molecular formula C42H34IrN2OS2Si-2 and a molecular weight of 867.18 g/mol. Its IUPAC name is 2-(4-cyclohexylbenzene-6-id-1-yl)pyridine;2-(10,10-dithiophen-2-yl-3H-benzo[b][1,4]benzoxasilin-3-id-4-yl)pyridine;iridium.

Molecular Properties

Compound Name2-(4-cyclohexylbenzene-6-id-1-yl)pyridine;2-(10,10-dithiophen-2-yl-3H-benzo[b][1,4]benzoxasilin-3-id-4-yl)pyridine;iridium
PubChem CID153433079
Molecular FormulaC42H34IrN2OS2Si-2
Molecular Weight867.18 g/mol
Exact Mass867.15
IUPAC Name2-(4-cyclohexylbenzene-6-id-1-yl)pyridine;2-(10,10-dithiophen-2-yl-3H-benzo[b][1,4]benzoxasilin-3-id-4-yl)pyridine;iridium
SMILES[Ir].[c-]1cc(C2CCCCC2)ccc1-c1ccccn1.[c-]1ccc2c(c1-c1ccccn1)Oc1ccccc1[Si]2(c1cccs1)c1cccs1
InChIInChI=1S/C25H16NOS2Si.C17H18N.Ir/c1-2-11-21-20(10-1)27-25-18(19-9-3-4-15-26-19)8-5-12-22(25)30(21,23-13-6-16-28-23)24-14-7-17-29-24;1-2-6-14(7-3-1)15-9-11-16(12-10-15)17-8-4-5-13-18-17;/h1-7,9-17H;4-5,8-11,13-14H,1-3,6-7H2;/q2*-1;
InChIKeyYJDFHCOFCQTDIS-UHFFFAOYSA-N
XLogP8.75
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.18
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(4-cyclohexylbenzene-6-id-1-yl)pyridine;2-(10,10-dithiophen-2-yl-3H-benzo[b][1,4]benzoxasilin-3-id-4-yl)pyridine;iridium with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclohexylbenzene-6-id-1-yl)pyridine;2-(10,10-dithiophen-2-yl-3H-benzo[b][1,4]benzoxasilin-3-id-4-yl)pyridine;iridium?
The IUPAC name of 2-(4-cyclohexylbenzene-6-id-1-yl)pyridine;2-(10,10-dithiophen-2-yl-3H-benzo[b][1,4]benzoxasilin-3-id-4-yl)pyridine;iridium (CID 153433079) is 2-(4-cyclohexylbenzene-6-id-1-yl)pyridine;2-(10,10-dithiophen-2-yl-3H-benzo[b][1,4]benzoxasilin-3-id-4-yl)pyridine;iridium.
What is the SMILES notation for 2-(4-cyclohexylbenzene-6-id-1-yl)pyridine;2-(10,10-dithiophen-2-yl-3H-benzo[b][1,4]benzoxasilin-3-id-4-yl)pyridine;iridium?
The canonical SMILES for 2-(4-cyclohexylbenzene-6-id-1-yl)pyridine;2-(10,10-dithiophen-2-yl-3H-benzo[b][1,4]benzoxasilin-3-id-4-yl)pyridine;iridium is [Ir].[c-]1cc(C2CCCCC2)ccc1-c1ccccn1.[c-]1ccc2c(c1-c1ccccn1)Oc1ccccc1[Si]2(c1cccs1)c1cccs1.
What is the InChIKey of 2-(4-cyclohexylbenzene-6-id-1-yl)pyridine;2-(10,10-dithiophen-2-yl-3H-benzo[b][1,4]benzoxasilin-3-id-4-yl)pyridine;iridium?
The InChIKey is YJDFHCOFCQTDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16NOS2Si.C17H18N.Ir/c1-2-11-21-20(10-1)27-25-18(19-9-3-4-15-26-19)8-5-12-22(25)30(21,23-13-6-16-28-23)24-14-7-17-29-24;1-2-6-14(7-3-1)15-9-11-16(12-10-15)17-8-4-5-13-18-17;/h1-7,9-17H;4-5,8-11,13-14H,1-3,6-7H2;/q2*-1;.
What are the key properties of 2-(4-cyclohexylbenzene-6-id-1-yl)pyridine;2-(10,10-dithiophen-2-yl-3H-benzo[b][1,4]benzoxasilin-3-id-4-yl)pyridine;iridium?
2-(4-cyclohexylbenzene-6-id-1-yl)pyridine;2-(10,10-dithiophen-2-yl-3H-benzo[b][1,4]benzoxasilin-3-id-4-yl)pyridine;iridium has a molecular weight of 867.18 g/mol, XLogP of 8.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclohexylbenzene-6-id-1-yl)pyridine;2-(10,10-dithiophen-2-yl-3H-benzo[b][1,4]benzoxasilin-3-id-4-yl)pyridine;iridium is sourced from PubChem (CID 153433079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).