iridium;2-phenylpyridine;2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl 6-[3,5-bis(2-tert-butylindol-1-yl)phenyl]-2-ethyl-4-[3-(1-phenylbenzimidazol-2-yl)phenyl]heptanoate

C82H78IrN6O2-2 — CID 59236796

IUPACiridium;2-phenylpyridine;2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl 6-[3,5-bis(2-tert-butylindol-1-yl)phenyl]-2-ethyl-4-[3-(1-phenylbenzimidazol-2-yl)phenyl]heptanoate
SMILESCCC(CC(CC(C)c1cc(-n2c(C(C)(C)C)cc3ccccc32)cc(-n2c(C(C)(C)C)cc3ccccc32)c1)c1cccc(-c2nc3ccccc3n2-c2ccccc2)c1)C(=O)OCCc1cc[c-]c(-c2ccccn2)c1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C71H70N5O2.C11H8N.Ir/c1-9-50(69(77)78-38-36-49-23-21-27-52(40-49)61-31-19-20-37-72-61)41-57(51-26-22-28-55(42-51)68-73-62-32-15-18-35-65(62)76(68)58-29-11-10-12-30-58)39-48(2)56-43-59(74-63-33-16-13-24-53(63)45-66(74)70(3,4)5)47-60(44-56)75-64-34-17-14-25-54(64)46-67(75)71(6,7)8;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h10-26,28-35,37,40,42-48,50,57H,9,36,38-39,41H2,1-8H3;1-6,8-9H;/q2*-1;
InChIKeyKNOYDSHNHCQFAC-UHFFFAOYSA-N
MW1371.78 g/mol
LogP20.06
Rot. Bonds17

About iridium;2-phenylpyridine;2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl 6-[3,5-bis(2-tert-butylindol-1-yl)phenyl]-2-ethyl-4-[3-(1-phenylbenzimidazol-2-yl)phenyl]heptanoate

iridium;2-phenylpyridine;2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl 6-[3,5-bis(2-tert-butylindol-1-yl)phenyl]-2-ethyl-4-[3-(1-phenylbenzimidazol-2-yl)phenyl]heptanoate (PubChem CID 59236796) has the molecular formula C82H78IrN6O2-2 and a molecular weight of 1371.78 g/mol. Its IUPAC name is iridium;2-phenylpyridine;2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl 6-[3,5-bis(2-tert-butylindol-1-yl)phenyl]-2-ethyl-4-[3-(1-phenylbenzimidazol-2-yl)phenyl]heptanoate.

Molecular Properties

Compound Nameiridium;2-phenylpyridine;2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl 6-[3,5-bis(2-tert-butylindol-1-yl)phenyl]-2-ethyl-4-[3-(1-phenylbenzimidazol-2-yl)phenyl]heptanoate
PubChem CID59236796
Molecular FormulaC82H78IrN6O2-2
Molecular Weight1371.78 g/mol
Exact Mass1371.58
IUPAC Nameiridium;2-phenylpyridine;2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl 6-[3,5-bis(2-tert-butylindol-1-yl)phenyl]-2-ethyl-4-[3-(1-phenylbenzimidazol-2-yl)phenyl]heptanoate
SMILESCCC(CC(CC(C)c1cc(-n2c(C(C)(C)C)cc3ccccc32)cc(-n2c(C(C)(C)C)cc3ccccc32)c1)c1cccc(-c2nc3ccccc3n2-c2ccccc2)c1)C(=O)OCCc1cc[c-]c(-c2ccccn2)c1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C71H70N5O2.C11H8N.Ir/c1-9-50(69(77)78-38-36-49-23-21-27-52(40-49)61-31-19-20-37-72-61)41-57(51-26-22-28-55(42-51)68-73-62-32-15-18-35-65(62)76(68)58-29-11-10-12-30-58)39-48(2)56-43-59(74-63-33-16-13-24-53(63)45-66(74)70(3,4)5)47-60(44-56)75-64-34-17-14-25-54(64)46-67(75)71(6,7)8;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h10-26,28-35,37,40,42-48,50,57H,9,36,38-39,41H2,1-8H3;1-6,8-9H;/q2*-1;
InChIKeyKNOYDSHNHCQFAC-UHFFFAOYSA-N
XLogP20.06
TPSA79.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001371.78
LogP ≤ 520.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 6-[3,5-bis(2-tert-butylindol-1-yl)phenyl]-2-ethyl-4-[3-(1-phenylbenzimidazol-2-yl)phenyl]heptanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of iridium;2-phenylpyridine;2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl 6-[3,5-bis(2-tert-butylindol-1-yl)phenyl]-2-ethyl-4-[3-(1-phenylbenzimidazol-2-yl)phenyl]heptanoate?
The IUPAC name of iridium;2-phenylpyridine;2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl 6-[3,5-bis(2-tert-butylindol-1-yl)phenyl]-2-ethyl-4-[3-(1-phenylbenzimidazol-2-yl)phenyl]heptanoate (CID 59236796) is iridium;2-phenylpyridine;2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl 6-[3,5-bis(2-tert-butylindol-1-yl)phenyl]-2-ethyl-4-[3-(1-phenylbenzimidazol-2-yl)phenyl]heptanoate.
What is the SMILES notation for iridium;2-phenylpyridine;2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl 6-[3,5-bis(2-tert-butylindol-1-yl)phenyl]-2-ethyl-4-[3-(1-phenylbenzimidazol-2-yl)phenyl]heptanoate?
The canonical SMILES for iridium;2-phenylpyridine;2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl 6-[3,5-bis(2-tert-butylindol-1-yl)phenyl]-2-ethyl-4-[3-(1-phenylbenzimidazol-2-yl)phenyl]heptanoate is CCC(CC(CC(C)c1cc(-n2c(C(C)(C)C)cc3ccccc32)cc(-n2c(C(C)(C)C)cc3ccccc32)c1)c1cccc(-c2nc3ccccc3n2-c2ccccc2)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 6-[3,5-bis(2-tert-butylindol-1-yl)phenyl]-2-ethyl-4-[3-(1-phenylbenzimidazol-2-yl)phenyl]heptanoate?
The InChIKey is KNOYDSHNHCQFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H70N5O2.C11H8N.Ir/c1-9-50(69(77)78-38-36-49-23-21-27-52(40-49)61-31-19-20-37-72-61)41-57(51-26-22-28-55(42-51)68-73-62-32-15-18-35-65(62)76(68)58-29-11-10-12-30-58)39-48(2)56-43-59(74-63-33-16-13-24-53(63)45-66(74)70(3,4)5)47-60(44-56)75-64-34-17-14-25-54(64)46-67(75)71(6,7)8;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h10-26,28-35,37,40,42-48,50,57H,9,36,38-39,41H2,1-8H3;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 6-[3,5-bis(2-tert-butylindol-1-yl)phenyl]-2-ethyl-4-[3-(1-phenylbenzimidazol-2-yl)phenyl]heptanoate?
iridium;2-phenylpyridine;2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl 6-[3,5-bis(2-tert-butylindol-1-yl)phenyl]-2-ethyl-4-[3-(1-phenylbenzimidazol-2-yl)phenyl]heptanoate has a molecular weight of 1371.78 g/mol, XLogP of 20.06, 17 rotatable bonds, 0 hydrogen bond donors, and 8 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 6-[3,5-bis(2-tert-butylindol-1-yl)phenyl]-2-ethyl-4-[3-(1-phenylbenzimidazol-2-yl)phenyl]heptanoate is sourced from PubChem (CID 59236796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).