cyclopenta-1,3-diene;dichloroiridium(1+);diphenylphosphinous acid

C17H16Cl2IrOP — CID 161215976

IUPACcyclopenta-1,3-diene;dichloroiridium(1+);diphenylphosphinous acid
SMILESCl[Ir+]Cl.OP(c1ccccc1)c1ccccc1.c1cc[cH-]c1
InChIInChI=1S/C12H11OP.C5H5.2ClH.Ir/c13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-2-4-5-3-1;;;/h1-10,13H;1-5H;2*1H;/q;-1;;;+3/p-2
InChIKeyUWWGEZDZJOYQEE-UHFFFAOYSA-L
MW530.41 g/mol
LogP4.81
Rot. Bonds2

About cyclopenta-1,3-diene;dichloroiridium(1+);diphenylphosphinous acid

cyclopenta-1,3-diene;dichloroiridium(1+);diphenylphosphinous acid (PubChem CID 161215976) has the molecular formula C17H16Cl2IrOP and a molecular weight of 530.41 g/mol. Its IUPAC name is cyclopenta-1,3-diene;dichloroiridium(1+);diphenylphosphinous acid.

Molecular Properties

Compound Namecyclopenta-1,3-diene;dichloroiridium(1+);diphenylphosphinous acid
PubChem CID161215976
Molecular FormulaC17H16Cl2IrOP
Molecular Weight530.41 g/mol
Exact Mass529.99
IUPAC Namecyclopenta-1,3-diene;dichloroiridium(1+);diphenylphosphinous acid
SMILESCl[Ir+]Cl.OP(c1ccccc1)c1ccccc1.c1cc[cH-]c1
InChIInChI=1S/C12H11OP.C5H5.2ClH.Ir/c13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-2-4-5-3-1;;;/h1-10,13H;1-5H;2*1H;/q;-1;;;+3/p-2
InChIKeyUWWGEZDZJOYQEE-UHFFFAOYSA-L
XLogP4.81
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.41
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

diphenylphosphinous acid;hydrochloride
CID 67934097
bis(cyclopenta-1,3-diene);iron(2+);phenol
CID 173093815
carbanide;cyclopenta-1,3-diene;dichlorotitanium;phenol
CID 175353049
azane;cyclopenta-1,3-diene;cyclopenta-1,3-dien-1-yl(diphenyl)phosphane;iron(2+)
CID 175727216
phenylphosphonous acid;zinc
CID 141187307
cyclopenta-1,3-diene;dichlorozirconium;methanidylbenzene
CID 174405871
carbon monoxide;cyclopenta-1,3-diene;iron;manganese;phenylphosphane;triphenylphosphane
CID 139264482
bis(cyclopenta-1,3-diene);methanidylbenzene;titanium(4+)
CID 15128180
bis(cyclopenta-1,3-diene);diphenylphosphane;iron(2+)
CID 172843906
bis(4-chlorophenyl)phosphinous acid
CID 11608741
cyclopenta-1,3-diene;1,4-dichlorobenzene;iron(2+)
CID 15191942
hypochlorous acid;ruthenium;tris(triphenylphosphane)
CID 160643547

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;dichloroiridium(1+);diphenylphosphinous acid?
The IUPAC name of cyclopenta-1,3-diene;dichloroiridium(1+);diphenylphosphinous acid (CID 161215976) is cyclopenta-1,3-diene;dichloroiridium(1+);diphenylphosphinous acid.
What is the SMILES notation for cyclopenta-1,3-diene;dichloroiridium(1+);diphenylphosphinous acid?
The canonical SMILES for cyclopenta-1,3-diene;dichloroiridium(1+);diphenylphosphinous acid is Cl[Ir+]Cl.OP(c1ccccc1)c1ccccc1.c1cc[cH-]c1.
What is the InChIKey of cyclopenta-1,3-diene;dichloroiridium(1+);diphenylphosphinous acid?
The InChIKey is UWWGEZDZJOYQEE-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H11OP.C5H5.2ClH.Ir/c13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-2-4-5-3-1;;;/h1-10,13H;1-5H;2*1H;/q;-1;;;+3/p-2.
What are the key properties of cyclopenta-1,3-diene;dichloroiridium(1+);diphenylphosphinous acid?
cyclopenta-1,3-diene;dichloroiridium(1+);diphenylphosphinous acid has a molecular weight of 530.41 g/mol, XLogP of 4.81, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;dichloroiridium(1+);diphenylphosphinous acid is sourced from PubChem (CID 161215976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).