bis(chloroiridium(2+));tetrakis(2-[5-methyl-4-[2-(5-methyl-2-pyridin-2-yl-3H-thiophen-3-id-4-yl)cyclopenten-1-yl]thiophen-2-yl]pyridine)

C100H84Cl2Ir2N8S8 — CID 139253304

IUPACbis(chloroiridium(2+));tetrakis(2-[5-methyl-4-[2-(5-methyl-2-pyridin-2-yl-3H-thiophen-3-id-4-yl)cyclopenten-1-yl]thiophen-2-yl]pyridine)
SMILESCc1sc(-c2ccccn2)[c-]c1C1=C(c2cc(-c3ccccn3)sc2C)CCC1.Cc1sc(-c2ccccn2)[c-]c1C1=C(c2cc(-c3ccccn3)sc2C)CCC1.Cc1sc(-c2ccccn2)[c-]c1C1=C(c2cc(-c3ccccn3)sc2C)CCC1.Cc1sc(-c2ccccn2)[c-]c1C1=C(c2cc(-c3ccccn3)sc2C)CCC1.Cl[Ir+2].Cl[Ir+2]
InChIInChI=1S/4C25H21N2S2.2ClH.2Ir/c4*1-16-20(14-24(28-16)22-10-3-5-12-26-22)18-8-7-9-19(18)21-15-25(29-17(21)2)23-11-4-6-13-27-23;;;;/h4*3-6,10-14H,7-9H2,1-2H3;2*1H;;/q4*-1;;;2*+3/p-2
InChIKeyFOHXERJNCLJETN-UHFFFAOYSA-L
MW2109.70 g/mol
LogP31.16
Rot. Bonds16

About bis(chloroiridium(2+));tetrakis(2-[5-methyl-4-[2-(5-methyl-2-pyridin-2-yl-3H-thiophen-3-id-4-yl)cyclopenten-1-yl]thiophen-2-yl]pyridine)

bis(chloroiridium(2+));tetrakis(2-[5-methyl-4-[2-(5-methyl-2-pyridin-2-yl-3H-thiophen-3-id-4-yl)cyclopenten-1-yl]thiophen-2-yl]pyridine) (PubChem CID 139253304) has the molecular formula C100H84Cl2Ir2N8S8 and a molecular weight of 2109.70 g/mol. Its IUPAC name is bis(chloroiridium(2+));tetrakis(2-[5-methyl-4-[2-(5-methyl-2-pyridin-2-yl-3H-thiophen-3-id-4-yl)cyclopenten-1-yl]thiophen-2-yl]pyridine).

Molecular Properties

Compound Namebis(chloroiridium(2+));tetrakis(2-[5-methyl-4-[2-(5-methyl-2-pyridin-2-yl-3H-thiophen-3-id-4-yl)cyclopenten-1-yl]thiophen-2-yl]pyridine)
PubChem CID139253304
Molecular FormulaC100H84Cl2Ir2N8S8
Molecular Weight2109.70 g/mol
Exact Mass2108.32
IUPAC Namebis(chloroiridium(2+));tetrakis(2-[5-methyl-4-[2-(5-methyl-2-pyridin-2-yl-3H-thiophen-3-id-4-yl)cyclopenten-1-yl]thiophen-2-yl]pyridine)
SMILESCc1sc(-c2ccccn2)[c-]c1C1=C(c2cc(-c3ccccn3)sc2C)CCC1.Cc1sc(-c2ccccn2)[c-]c1C1=C(c2cc(-c3ccccn3)sc2C)CCC1.Cc1sc(-c2ccccn2)[c-]c1C1=C(c2cc(-c3ccccn3)sc2C)CCC1.Cc1sc(-c2ccccn2)[c-]c1C1=C(c2cc(-c3ccccn3)sc2C)CCC1.Cl[Ir+2].Cl[Ir+2]
InChIInChI=1S/4C25H21N2S2.2ClH.2Ir/c4*1-16-20(14-24(28-16)22-10-3-5-12-26-22)18-8-7-9-19(18)21-15-25(29-17(21)2)23-11-4-6-13-27-23;;;;/h4*3-6,10-14H,7-9H2,1-2H3;2*1H;;/q4*-1;;;2*+3/p-2
InChIKeyFOHXERJNCLJETN-UHFFFAOYSA-L
XLogP31.16
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002109.70
LogP ≤ 531.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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 bis(chloroiridium(2+));tetrakis(2-[5-methyl-4-[2-(5-methyl-2-pyridin-2-yl-3H-thiophen-3-id-4-yl)cyclopenten-1-yl]thiophen-2-yl]pyridine)?
The IUPAC name of bis(chloroiridium(2+));tetrakis(2-[5-methyl-4-[2-(5-methyl-2-pyridin-2-yl-3H-thiophen-3-id-4-yl)cyclopenten-1-yl]thiophen-2-yl]pyridine) (CID 139253304) is bis(chloroiridium(2+));tetrakis(2-[5-methyl-4-[2-(5-methyl-2-pyridin-2-yl-3H-thiophen-3-id-4-yl)cyclopenten-1-yl]thiophen-2-yl]pyridine).
What is the SMILES notation for bis(chloroiridium(2+));tetrakis(2-[5-methyl-4-[2-(5-methyl-2-pyridin-2-yl-3H-thiophen-3-id-4-yl)cyclopenten-1-yl]thiophen-2-yl]pyridine)?
The canonical SMILES for bis(chloroiridium(2+));tetrakis(2-[5-methyl-4-[2-(5-methyl-2-pyridin-2-yl-3H-thiophen-3-id-4-yl)cyclopenten-1-yl]thiophen-2-yl]pyridine) is Cc1sc(-c2ccccn2)[c-]c1C1=C(c2cc(-c3ccccn3)sc2C)CCC1.Cc1sc(-c2ccccn2)[c-]c1C1=C(c2cc(-c3ccccn3)sc2C)CCC1.Cc1sc(-c2ccccn2)[c-]c1C1=C(c2cc(-c3ccccn3)sc2C)CCC1.Cc1sc(-c2ccccn2)[c-]c1C1=C(c2cc(-c3ccccn3)sc2C)CCC1.Cl[Ir+2].Cl[Ir+2].
What is the InChIKey of bis(chloroiridium(2+));tetrakis(2-[5-methyl-4-[2-(5-methyl-2-pyridin-2-yl-3H-thiophen-3-id-4-yl)cyclopenten-1-yl]thiophen-2-yl]pyridine)?
The InChIKey is FOHXERJNCLJETN-UHFFFAOYSA-L. The full InChI is InChI=1S/4C25H21N2S2.2ClH.2Ir/c4*1-16-20(14-24(28-16)22-10-3-5-12-26-22)18-8-7-9-19(18)21-15-25(29-17(21)2)23-11-4-6-13-27-23;;;;/h4*3-6,10-14H,7-9H2,1-2H3;2*1H;;/q4*-1;;;2*+3/p-2.
What are the key properties of bis(chloroiridium(2+));tetrakis(2-[5-methyl-4-[2-(5-methyl-2-pyridin-2-yl-3H-thiophen-3-id-4-yl)cyclopenten-1-yl]thiophen-2-yl]pyridine)?
bis(chloroiridium(2+));tetrakis(2-[5-methyl-4-[2-(5-methyl-2-pyridin-2-yl-3H-thiophen-3-id-4-yl)cyclopenten-1-yl]thiophen-2-yl]pyridine) has a molecular weight of 2109.70 g/mol, XLogP of 31.16, 16 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(chloroiridium(2+));tetrakis(2-[5-methyl-4-[2-(5-methyl-2-pyridin-2-yl-3H-thiophen-3-id-4-yl)cyclopenten-1-yl]thiophen-2-yl]pyridine) is sourced from PubChem (CID 139253304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).