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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Related Compounds

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4-[5-[5-[5-(5-Pyridin-4-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]pyridine
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4,4'-Bis((e)-2-(5-hexylthiophen-2-yl)vinyl)-2,2'-bipyridine
CID 57831703
Iridium(3+);tris(2-thiophen-2-yl-4-(trifluoromethyl)pyridine)
CID 21099937
4,4'-Bis(5'-octyl-2.2'-bithiophen-5-yl)-2,2'-bipyridine
CID 57827853
1-[3-[4-[2-[5-[3,5-Di(isoquinolin-1-yl)phenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-5-isoquinolin-1-ylphenyl]isoquinoline;3-[3-[4-[2-[5-(3,5-dipyridin-3-ylphenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-5-pyridin-3-ylphenyl]pyridine;2-[3-[4-[2-[5-[3,5-di(quinolin-2-yl)phenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-5-quinolin-2-ylphenyl]quinoline
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2-(2-Fluorobenzene-6-id-1-yl)-4-methylsulfanylpyridine;2-(4-fluorobenzene-6-id-1-yl)-4-methylsulfanylpyridine;[2-(2-fluorobenzene-6-id-1-yl)-4-pyridinyl]methanethiol;[2-(4-fluorobenzene-6-id-1-yl)-4-pyridinyl]methanethiol;bis(4-methylsulfanyl-2-[3-methyl-5-(trifluoromethyl)benzene-2-id-1-yl]pyridine);bis([2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]-4-pyridinyl]methanethiol);tetrakis(platinum(2+))
CID 158572618
iridium(3+);methane;tris(2-(3H-thiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);2-thiophen-2-yl-5-(trifluoromethyl)pyridine
CID 158758086
Ethane;2-methyl-5-thiophen-2-ylthiophene;2-methyl-3-[4-(trifluoromethyl)phenyl]pyridine;2-pentyl-5-thiophen-2-ylthiophene;2-thiophen-2-ylthiophene;3-(3,4,5-trifluorophenyl)pyridine
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4-[8,8,9,9,10,10-Hexafluoro-1,2-dimethyl-14-(1-methylpyridin-1-ium-4-yl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]-1-methylpyridin-1-ium;4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(1-methylpyridin-1-ium-4-yl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-1-methylpyridin-1-ium
CID 159304624

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).