iridium;2-phenylpyridine;2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl 4-[3-(2-tert-butyl-9,9-dimethylacridin-10-yl)-5-(9,9-dimethylacridin-10-yl)phenyl]-2-ethylpentanoate

C71H70IrN4O2-2 — CID 59399580

IUPACiridium;2-phenylpyridine;2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl 4-[3-(2-tert-butyl-9,9-dimethylacridin-10-yl)-5-(9,9-dimethylacridin-10-yl)phenyl]-2-ethylpentanoate
SMILESCCC(CC(C)c1cc(N2c3ccccc3C(C)(C)c3ccccc32)cc(N2c3ccccc3C(C)(C)c3cc(C(C)(C)C)ccc32)c1)C(=O)OCCc1cc[c-]c(-c2ccccn2)c1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C60H62N3O2.C11H8N.Ir/c1-10-42(57(64)65-33-31-41-20-19-21-43(35-41)52-25-17-18-32-61-52)34-40(2)44-36-46(62-53-26-14-11-22-48(53)59(6,7)49-23-12-15-27-54(49)62)39-47(37-44)63-55-28-16-13-24-50(55)60(8,9)51-38-45(58(3,4)5)29-30-56(51)63;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h11-20,22-30,32,35-40,42H,10,31,33-34H2,1-9H3;1-6,8-9H;/q2*-1;
InChIKeyDBVIAGAZHBXPGS-UHFFFAOYSA-N
MW1203.58 g/mol
LogP17.92
Rot. Bonds12

About iridium;2-phenylpyridine;2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl 4-[3-(2-tert-butyl-9,9-dimethylacridin-10-yl)-5-(9,9-dimethylacridin-10-yl)phenyl]-2-ethylpentanoate

iridium;2-phenylpyridine;2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl 4-[3-(2-tert-butyl-9,9-dimethylacridin-10-yl)-5-(9,9-dimethylacridin-10-yl)phenyl]-2-ethylpentanoate (PubChem CID 59399580) has the molecular formula C71H70IrN4O2-2 and a molecular weight of 1203.58 g/mol. Its IUPAC name is iridium;2-phenylpyridine;2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl 4-[3-(2-tert-butyl-9,9-dimethylacridin-10-yl)-5-(9,9-dimethylacridin-10-yl)phenyl]-2-ethylpentanoate.

Molecular Properties

Compound Nameiridium;2-phenylpyridine;2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl 4-[3-(2-tert-butyl-9,9-dimethylacridin-10-yl)-5-(9,9-dimethylacridin-10-yl)phenyl]-2-ethylpentanoate
PubChem CID59399580
Molecular FormulaC71H70IrN4O2-2
Molecular Weight1203.58 g/mol
Exact Mass1203.51
IUPAC Nameiridium;2-phenylpyridine;2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl 4-[3-(2-tert-butyl-9,9-dimethylacridin-10-yl)-5-(9,9-dimethylacridin-10-yl)phenyl]-2-ethylpentanoate
SMILESCCC(CC(C)c1cc(N2c3ccccc3C(C)(C)c3ccccc32)cc(N2c3ccccc3C(C)(C)c3cc(C(C)(C)C)ccc32)c1)C(=O)OCCc1cc[c-]c(-c2ccccn2)c1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C60H62N3O2.C11H8N.Ir/c1-10-42(57(64)65-33-31-41-20-19-21-43(35-41)52-25-17-18-32-61-52)34-40(2)44-36-46(62-53-26-14-11-22-48(53)59(6,7)49-23-12-15-27-54(49)62)39-47(37-44)63-55-28-16-13-24-50(55)60(8,9)51-38-45(58(3,4)5)29-30-56(51)63;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h11-20,22-30,32,35-40,42H,10,31,33-34H2,1-9H3;1-6,8-9H;/q2*-1;
InChIKeyDBVIAGAZHBXPGS-UHFFFAOYSA-N
XLogP17.92
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001203.58
LogP ≤ 517.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze iridium;2-phenylpyridine;2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl 4-[3-(2-tert-butyl-9,9-dimethylacridin-10-yl)-5-(9,9-dimethylacridin-10-yl)phenyl]-2-ethylpentanoate with MolForge

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Related Compounds

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2-Hydroxyethyl 2-ethyl-5-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-2-methyl-8-[1-[4-[2-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]butyl]pyridin-1-ium-4-yl]decanoate
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10-[3-Butan-2-yl-5-(9,9-dimethylacridin-10-yl)phenyl]-9,9-dimethylacridine;10-[6-[6-[6-(9,9-dimethylacridin-10-yl)-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]-9,9-dimethylacridine;10-[7-(9,9-dimethylacridin-10-yl)triphenylen-2-yl]-9,9-dimethylacridine;10-[3-(9,9-dimethylacridin-10-yl)-5-(3-triphenylen-2-ylphenyl)phenyl]-9,9-dimethylacridine;iridium;2-phenylpyridine;2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl 4-[3-(2-tert-butyl-9,9-dimethylacridin-10-yl)-5-(9,9-dimethylacridin-10-yl)phenyl]-2-ethylpentanoate
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CID 59227880
2-(3-Pyridin-2-ylphenyl)ethyl 4-[3-(2-tert-butyl-9,9-dimethylacridin-10-yl)-5-(9,9-dimethylacridin-10-yl)phenyl]-2-ethylpentanoate
CID 59399581

Frequently Asked Questions

What is the IUPAC name of iridium;2-phenylpyridine;2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl 4-[3-(2-tert-butyl-9,9-dimethylacridin-10-yl)-5-(9,9-dimethylacridin-10-yl)phenyl]-2-ethylpentanoate?
The IUPAC name of iridium;2-phenylpyridine;2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl 4-[3-(2-tert-butyl-9,9-dimethylacridin-10-yl)-5-(9,9-dimethylacridin-10-yl)phenyl]-2-ethylpentanoate (CID 59399580) is iridium;2-phenylpyridine;2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl 4-[3-(2-tert-butyl-9,9-dimethylacridin-10-yl)-5-(9,9-dimethylacridin-10-yl)phenyl]-2-ethylpentanoate.
What is the SMILES notation for iridium;2-phenylpyridine;2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl 4-[3-(2-tert-butyl-9,9-dimethylacridin-10-yl)-5-(9,9-dimethylacridin-10-yl)phenyl]-2-ethylpentanoate?
The canonical SMILES for iridium;2-phenylpyridine;2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl 4-[3-(2-tert-butyl-9,9-dimethylacridin-10-yl)-5-(9,9-dimethylacridin-10-yl)phenyl]-2-ethylpentanoate is CCC(CC(C)c1cc(N2c3ccccc3C(C)(C)c3ccccc32)cc(N2c3ccccc3C(C)(C)c3cc(C(C)(C)C)ccc32)c1)C(=O)OCCc1cc[c-]c(-c2ccccn2)c1.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of iridium;2-phenylpyridine;2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl 4-[3-(2-tert-butyl-9,9-dimethylacridin-10-yl)-5-(9,9-dimethylacridin-10-yl)phenyl]-2-ethylpentanoate?
The InChIKey is DBVIAGAZHBXPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H62N3O2.C11H8N.Ir/c1-10-42(57(64)65-33-31-41-20-19-21-43(35-41)52-25-17-18-32-61-52)34-40(2)44-36-46(62-53-26-14-11-22-48(53)59(6,7)49-23-12-15-27-54(49)62)39-47(37-44)63-55-28-16-13-24-50(55)60(8,9)51-38-45(58(3,4)5)29-30-56(51)63;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h11-20,22-30,32,35-40,42H,10,31,33-34H2,1-9H3;1-6,8-9H;/q2*-1;.
What are the key properties of iridium;2-phenylpyridine;2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl 4-[3-(2-tert-butyl-9,9-dimethylacridin-10-yl)-5-(9,9-dimethylacridin-10-yl)phenyl]-2-ethylpentanoate?
iridium;2-phenylpyridine;2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl 4-[3-(2-tert-butyl-9,9-dimethylacridin-10-yl)-5-(9,9-dimethylacridin-10-yl)phenyl]-2-ethylpentanoate has a molecular weight of 1203.58 g/mol, XLogP of 17.92, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;2-phenylpyridine;2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl 4-[3-(2-tert-butyl-9,9-dimethylacridin-10-yl)-5-(9,9-dimethylacridin-10-yl)phenyl]-2-ethylpentanoate is sourced from PubChem (CID 59399580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).