iridium(3+);tris(1-(3H-thiophen-3-id-2-yl)isoquinoline);1-thiophen-2-ylisoquinoline

C52H33IrN4S4 — CID 159368317

IUPACiridium(3+);tris(1-(3H-thiophen-3-id-2-yl)isoquinoline);1-thiophen-2-ylisoquinoline
SMILES[Ir+3].[c-]1ccsc1-c1nccc2ccccc12.[c-]1ccsc1-c1nccc2ccccc12.[c-]1ccsc1-c1nccc2ccccc12.c1csc(-c2nccc3ccccc23)c1
InChIInChI=1S/C13H9NS.3C13H8NS.Ir/c4*1-2-5-11-10(4-1)7-8-14-13(11)12-6-3-9-15-12;/h1-9H;3*1-5,7-9H;/q;3*-1;+3
InChIKeyJDFNLEGRTCZEKV-UHFFFAOYSA-N
MW1034.35 g/mol
LogP15.25
Rot. Bonds4

About iridium(3+);tris(1-(3H-thiophen-3-id-2-yl)isoquinoline);1-thiophen-2-ylisoquinoline

iridium(3+);tris(1-(3H-thiophen-3-id-2-yl)isoquinoline);1-thiophen-2-ylisoquinoline (PubChem CID 159368317) has the molecular formula C52H33IrN4S4 and a molecular weight of 1034.35 g/mol. Its IUPAC name is iridium(3+);tris(1-(3H-thiophen-3-id-2-yl)isoquinoline);1-thiophen-2-ylisoquinoline.

Molecular Properties

Compound Nameiridium(3+);tris(1-(3H-thiophen-3-id-2-yl)isoquinoline);1-thiophen-2-ylisoquinoline
PubChem CID159368317
Molecular FormulaC52H33IrN4S4
Molecular Weight1034.35 g/mol
Exact Mass1034.12
IUPAC Nameiridium(3+);tris(1-(3H-thiophen-3-id-2-yl)isoquinoline);1-thiophen-2-ylisoquinoline
SMILES[Ir+3].[c-]1ccsc1-c1nccc2ccccc12.[c-]1ccsc1-c1nccc2ccccc12.[c-]1ccsc1-c1nccc2ccccc12.c1csc(-c2nccc3ccccc23)c1
InChIInChI=1S/C13H9NS.3C13H8NS.Ir/c4*1-2-5-11-10(4-1)7-8-14-13(11)12-6-3-9-15-12;/h1-9H;3*1-5,7-9H;/q;3*-1;+3
InChIKeyJDFNLEGRTCZEKV-UHFFFAOYSA-N
XLogP15.25
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001034.35
LogP ≤ 515.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of iridium(3+);tris(1-(3H-thiophen-3-id-2-yl)isoquinoline);1-thiophen-2-ylisoquinoline?
The IUPAC name of iridium(3+);tris(1-(3H-thiophen-3-id-2-yl)isoquinoline);1-thiophen-2-ylisoquinoline (CID 159368317) is iridium(3+);tris(1-(3H-thiophen-3-id-2-yl)isoquinoline);1-thiophen-2-ylisoquinoline.
What is the SMILES notation for iridium(3+);tris(1-(3H-thiophen-3-id-2-yl)isoquinoline);1-thiophen-2-ylisoquinoline?
The canonical SMILES for iridium(3+);tris(1-(3H-thiophen-3-id-2-yl)isoquinoline);1-thiophen-2-ylisoquinoline is [Ir+3].[c-]1ccsc1-c1nccc2ccccc12.[c-]1ccsc1-c1nccc2ccccc12.[c-]1ccsc1-c1nccc2ccccc12.c1csc(-c2nccc3ccccc23)c1.
What is the InChIKey of iridium(3+);tris(1-(3H-thiophen-3-id-2-yl)isoquinoline);1-thiophen-2-ylisoquinoline?
The InChIKey is JDFNLEGRTCZEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NS.3C13H8NS.Ir/c4*1-2-5-11-10(4-1)7-8-14-13(11)12-6-3-9-15-12;/h1-9H;3*1-5,7-9H;/q;3*-1;+3.
What are the key properties of iridium(3+);tris(1-(3H-thiophen-3-id-2-yl)isoquinoline);1-thiophen-2-ylisoquinoline?
iridium(3+);tris(1-(3H-thiophen-3-id-2-yl)isoquinoline);1-thiophen-2-ylisoquinoline has a molecular weight of 1034.35 g/mol, XLogP of 15.25, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);tris(1-(3H-thiophen-3-id-2-yl)isoquinoline);1-thiophen-2-ylisoquinoline is sourced from PubChem (CID 159368317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).