bis(3-pyridin-2-ylbenzene-4-id-1-yl) 2-ethyl-2,4,4-trimethylpentanedioate;tetrakis(iridium(3+));methane;bis((3-pyridin-2-ylbenzene-4-id-1-yl) 2,2-dimethylbutanoate);tetrakis((3-pyridin-2-ylbenzene-4-id-1-yl) 2-methylprop-2-enoate);tetrakis((3-pyridin-2-ylbenzene-4-id-1-yl) propanoate)

C183H166Ir4N12O24 — CID 157060101

IUPACbis(3-pyridin-2-ylbenzene-4-id-1-yl) 2-ethyl-2,4,4-trimethylpentanedioate;tetrakis(iridium(3+));methane;bis((3-pyridin-2-ylbenzene-4-id-1-yl) 2,2-dimethylbutanoate);tetrakis((3-pyridin-2-ylbenzene-4-id-1-yl) 2-methylprop-2-enoate);tetrakis((3-pyridin-2-ylbenzene-4-id-1-yl) propanoate)
SMILESC.C=C(C)C(=O)Oc1cc[c-]c(-c2ccccn2)c1.C=C(C)C(=O)Oc1cc[c-]c(-c2ccccn2)c1.C=C(C)C(=O)Oc1cc[c-]c(-c2ccccn2)c1.C=C(C)C(=O)Oc1cc[c-]c(-c2ccccn2)c1.CCC(=O)Oc1cc[c-]c(-c2ccccn2)c1.CCC(=O)Oc1cc[c-]c(-c2ccccn2)c1.CCC(=O)Oc1cc[c-]c(-c2ccccn2)c1.CCC(=O)Oc1cc[c-]c(-c2ccccn2)c1.CCC(C)(C)C(=O)Oc1cc[c-]c(-c2ccccn2)c1.CCC(C)(C)C(=O)Oc1cc[c-]c(-c2ccccn2)c1.CCC(C)(CC(C)(C)C(=O)Oc1cc[c-]c(-c2ccccn2)c1)C(=O)Oc1cc[c-]c(-c2ccccn2)c1.[Ir+3].[Ir+3].[Ir+3].[Ir+3]
InChIInChI=1S/C32H30N2O4.2C17H18NO2.4C15H12NO2.4C14H12NO2.CH4.4Ir/c1-5-32(4,30(36)38-26-15-11-13-24(21-26)28-17-7-9-19-34-28)22-31(2,3)29(35)37-25-14-10-12-23(20-25)27-16-6-8-18-33-27;2*1-4-17(2,3)16(19)20-14-9-7-8-13(12-14)15-10-5-6-11-18-15;4*1-11(2)15(17)18-13-7-5-6-12(10-13)14-8-3-4-9-16-14;4*1-2-14(16)17-12-7-5-6-11(10-12)13-8-3-4-9-15-13;;;;;/h6-11,14-21H,5,22H2,1-4H3;2*5-7,9-12H,4H2,1-3H3;4*3-5,7-10H,1H2,2H3;4*3-5,7-10H,2H2,1H3;1H4;;;;/q-2;10*-1;;4*+3
InChIKeyRTFFZNZQPWYPKL-UHFFFAOYSA-N
MW3686.27 g/mol
LogP38.74
Rot. Bonds41

About bis(3-pyridin-2-ylbenzene-4-id-1-yl) 2-ethyl-2,4,4-trimethylpentanedioate;tetrakis(iridium(3+));methane;bis((3-pyridin-2-ylbenzene-4-id-1-yl) 2,2-dimethylbutanoate);tetrakis((3-pyridin-2-ylbenzene-4-id-1-yl) 2-methylprop-2-enoate);tetrakis((3-pyridin-2-ylbenzene-4-id-1-yl) propanoate)

bis(3-pyridin-2-ylbenzene-4-id-1-yl) 2-ethyl-2,4,4-trimethylpentanedioate;tetrakis(iridium(3+));methane;bis((3-pyridin-2-ylbenzene-4-id-1-yl) 2,2-dimethylbutanoate);tetrakis((3-pyridin-2-ylbenzene-4-id-1-yl) 2-methylprop-2-enoate);tetrakis((3-pyridin-2-ylbenzene-4-id-1-yl) propanoate) (PubChem CID 157060101) has the molecular formula C183H166Ir4N12O24 and a molecular weight of 3686.27 g/mol. Its IUPAC name is bis(3-pyridin-2-ylbenzene-4-id-1-yl) 2-ethyl-2,4,4-trimethylpentanedioate;tetrakis(iridium(3+));methane;bis((3-pyridin-2-ylbenzene-4-id-1-yl) 2,2-dimethylbutanoate);tetrakis((3-pyridin-2-ylbenzene-4-id-1-yl) 2-methylprop-2-enoate);tetrakis((3-pyridin-2-ylbenzene-4-id-1-yl) propanoate).

Molecular Properties

Compound Namebis(3-pyridin-2-ylbenzene-4-id-1-yl) 2-ethyl-2,4,4-trimethylpentanedioate;tetrakis(iridium(3+));methane;bis((3-pyridin-2-ylbenzene-4-id-1-yl) 2,2-dimethylbutanoate);tetrakis((3-pyridin-2-ylbenzene-4-id-1-yl) 2-methylprop-2-enoate);tetrakis((3-pyridin-2-ylbenzene-4-id-1-yl) propanoate)
PubChem CID157060101
Molecular FormulaC183H166Ir4N12O24
Molecular Weight3686.27 g/mol
Exact Mass3687.07
IUPAC Namebis(3-pyridin-2-ylbenzene-4-id-1-yl) 2-ethyl-2,4,4-trimethylpentanedioate;tetrakis(iridium(3+));methane;bis((3-pyridin-2-ylbenzene-4-id-1-yl) 2,2-dimethylbutanoate);tetrakis((3-pyridin-2-ylbenzene-4-id-1-yl) 2-methylprop-2-enoate);tetrakis((3-pyridin-2-ylbenzene-4-id-1-yl) propanoate)
SMILESC.C=C(C)C(=O)Oc1cc[c-]c(-c2ccccn2)c1.C=C(C)C(=O)Oc1cc[c-]c(-c2ccccn2)c1.C=C(C)C(=O)Oc1cc[c-]c(-c2ccccn2)c1.C=C(C)C(=O)Oc1cc[c-]c(-c2ccccn2)c1.CCC(=O)Oc1cc[c-]c(-c2ccccn2)c1.CCC(=O)Oc1cc[c-]c(-c2ccccn2)c1.CCC(=O)Oc1cc[c-]c(-c2ccccn2)c1.CCC(=O)Oc1cc[c-]c(-c2ccccn2)c1.CCC(C)(C)C(=O)Oc1cc[c-]c(-c2ccccn2)c1.CCC(C)(C)C(=O)Oc1cc[c-]c(-c2ccccn2)c1.CCC(C)(CC(C)(C)C(=O)Oc1cc[c-]c(-c2ccccn2)c1)C(=O)Oc1cc[c-]c(-c2ccccn2)c1.[Ir+3].[Ir+3].[Ir+3].[Ir+3]
InChIInChI=1S/C32H30N2O4.2C17H18NO2.4C15H12NO2.4C14H12NO2.CH4.4Ir/c1-5-32(4,30(36)38-26-15-11-13-24(21-26)28-17-7-9-19-34-28)22-31(2,3)29(35)37-25-14-10-12-23(20-25)27-16-6-8-18-33-27;2*1-4-17(2,3)16(19)20-14-9-7-8-13(12-14)15-10-5-6-11-18-15;4*1-11(2)15(17)18-13-7-5-6-12(10-13)14-8-3-4-9-16-14;4*1-2-14(16)17-12-7-5-6-11(10-12)13-8-3-4-9-15-13;;;;;/h6-11,14-21H,5,22H2,1-4H3;2*5-7,9-12H,4H2,1-3H3;4*3-5,7-10H,1H2,2H3;4*3-5,7-10H,2H2,1H3;1H4;;;;/q-2;10*-1;;4*+3
InChIKeyRTFFZNZQPWYPKL-UHFFFAOYSA-N
XLogP38.74
TPSA470.28 Ų
H-Bond Donors
H-Bond Acceptors36
Rotatable Bonds41
Heavy Atoms223
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003686.27
LogP ≤ 538.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze bis(3-pyridin-2-ylbenzene-4-id-1-yl) 2-ethyl-2,4,4-trimethylpentanedioate;tetrakis(iridium(3+));methane;bis((3-pyridin-2-ylbenzene-4-id-1-yl) 2,2-dimethylbutanoate);tetrakis((3-pyridin-2-ylbenzene-4-id-1-yl) 2-methylprop-2-enoate);tetrakis((3-pyridin-2-ylbenzene-4-id-1-yl) propanoate) with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(3-pyridin-2-ylbenzene-4-id-1-yl) 2-ethyl-2,4,4-trimethylpentanedioate;tetrakis(iridium(3+));methane;bis((3-pyridin-2-ylbenzene-4-id-1-yl) 2,2-dimethylbutanoate);tetrakis((3-pyridin-2-ylbenzene-4-id-1-yl) 2-methylprop-2-enoate);tetrakis((3-pyridin-2-ylbenzene-4-id-1-yl) propanoate)?
The IUPAC name of bis(3-pyridin-2-ylbenzene-4-id-1-yl) 2-ethyl-2,4,4-trimethylpentanedioate;tetrakis(iridium(3+));methane;bis((3-pyridin-2-ylbenzene-4-id-1-yl) 2,2-dimethylbutanoate);tetrakis((3-pyridin-2-ylbenzene-4-id-1-yl) 2-methylprop-2-enoate);tetrakis((3-pyridin-2-ylbenzene-4-id-1-yl) propanoate) (CID 157060101) is bis(3-pyridin-2-ylbenzene-4-id-1-yl) 2-ethyl-2,4,4-trimethylpentanedioate;tetrakis(iridium(3+));methane;bis((3-pyridin-2-ylbenzene-4-id-1-yl) 2,2-dimethylbutanoate);tetrakis((3-pyridin-2-ylbenzene-4-id-1-yl) 2-methylprop-2-enoate);tetrakis((3-pyridin-2-ylbenzene-4-id-1-yl) propanoate).
What is the SMILES notation for bis(3-pyridin-2-ylbenzene-4-id-1-yl) 2-ethyl-2,4,4-trimethylpentanedioate;tetrakis(iridium(3+));methane;bis((3-pyridin-2-ylbenzene-4-id-1-yl) 2,2-dimethylbutanoate);tetrakis((3-pyridin-2-ylbenzene-4-id-1-yl) 2-methylprop-2-enoate);tetrakis((3-pyridin-2-ylbenzene-4-id-1-yl) propanoate)?
The canonical SMILES for bis(3-pyridin-2-ylbenzene-4-id-1-yl) 2-ethyl-2,4,4-trimethylpentanedioate;tetrakis(iridium(3+));methane;bis((3-pyridin-2-ylbenzene-4-id-1-yl) 2,2-dimethylbutanoate);tetrakis((3-pyridin-2-ylbenzene-4-id-1-yl) 2-methylprop-2-enoate);tetrakis((3-pyridin-2-ylbenzene-4-id-1-yl) propanoate) is C.C=C(C)C(=O)Oc1cc[c-]c(-c2ccccn2)c1.C=C(C)C(=O)Oc1cc[c-]c(-c2ccccn2)c1.C=C(C)C(=O)Oc1cc[c-]c(-c2ccccn2)c1.C=C(C)C(=O)Oc1cc[c-]c(-c2ccccn2)c1.CCC(=O)Oc1cc[c-]c(-c2ccccn2)c1.CCC(=O)Oc1cc[c-]c(-c2ccccn2)c1.CCC(=O)Oc1cc[c-]c(-c2ccccn2)c1.CCC(=O)Oc1cc[c-]c(-c2ccccn2)c1.CCC(C)(C)C(=O)Oc1cc[c-]c(-c2ccccn2)c1.CCC(C)(C)C(=O)Oc1cc[c-]c(-c2ccccn2)c1.CCC(C)(CC(C)(C)C(=O)Oc1cc[c-]c(-c2ccccn2)c1)C(=O)Oc1cc[c-]c(-c2ccccn2)c1.[Ir+3].[Ir+3].[Ir+3].[Ir+3].
What is the InChIKey of bis(3-pyridin-2-ylbenzene-4-id-1-yl) 2-ethyl-2,4,4-trimethylpentanedioate;tetrakis(iridium(3+));methane;bis((3-pyridin-2-ylbenzene-4-id-1-yl) 2,2-dimethylbutanoate);tetrakis((3-pyridin-2-ylbenzene-4-id-1-yl) 2-methylprop-2-enoate);tetrakis((3-pyridin-2-ylbenzene-4-id-1-yl) propanoate)?
The InChIKey is RTFFZNZQPWYPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N2O4.2C17H18NO2.4C15H12NO2.4C14H12NO2.CH4.4Ir/c1-5-32(4,30(36)38-26-15-11-13-24(21-26)28-17-7-9-19-34-28)22-31(2,3)29(35)37-25-14-10-12-23(20-25)27-16-6-8-18-33-27;2*1-4-17(2,3)16(19)20-14-9-7-8-13(12-14)15-10-5-6-11-18-15;4*1-11(2)15(17)18-13-7-5-6-12(10-13)14-8-3-4-9-16-14;4*1-2-14(16)17-12-7-5-6-11(10-12)13-8-3-4-9-15-13;;;;;/h6-11,14-21H,5,22H2,1-4H3;2*5-7,9-12H,4H2,1-3H3;4*3-5,7-10H,1H2,2H3;4*3-5,7-10H,2H2,1H3;1H4;;;;/q-2;10*-1;;4*+3.
What are the key properties of bis(3-pyridin-2-ylbenzene-4-id-1-yl) 2-ethyl-2,4,4-trimethylpentanedioate;tetrakis(iridium(3+));methane;bis((3-pyridin-2-ylbenzene-4-id-1-yl) 2,2-dimethylbutanoate);tetrakis((3-pyridin-2-ylbenzene-4-id-1-yl) 2-methylprop-2-enoate);tetrakis((3-pyridin-2-ylbenzene-4-id-1-yl) propanoate)?
bis(3-pyridin-2-ylbenzene-4-id-1-yl) 2-ethyl-2,4,4-trimethylpentanedioate;tetrakis(iridium(3+));methane;bis((3-pyridin-2-ylbenzene-4-id-1-yl) 2,2-dimethylbutanoate);tetrakis((3-pyridin-2-ylbenzene-4-id-1-yl) 2-methylprop-2-enoate);tetrakis((3-pyridin-2-ylbenzene-4-id-1-yl) propanoate) has a molecular weight of 3686.27 g/mol, XLogP of 38.74, 41 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-pyridin-2-ylbenzene-4-id-1-yl) 2-ethyl-2,4,4-trimethylpentanedioate;tetrakis(iridium(3+));methane;bis((3-pyridin-2-ylbenzene-4-id-1-yl) 2,2-dimethylbutanoate);tetrakis((3-pyridin-2-ylbenzene-4-id-1-yl) 2-methylprop-2-enoate);tetrakis((3-pyridin-2-ylbenzene-4-id-1-yl) propanoate) is sourced from PubChem (CID 157060101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).