iridium;2-phenylpyridine;2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl 6-[3,5-bis(3-tert-butylindol-1-yl)phenyl]-2-ethyl-4-[3-(1-phenyl-3a,7a-dihydrobenzimidazol-2-yl)phenyl]heptanoate

C82H80IrN6O2-2 — CID 59227879

IUPACiridium;2-phenylpyridine;2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl 6-[3,5-bis(3-tert-butylindol-1-yl)phenyl]-2-ethyl-4-[3-(1-phenyl-3a,7a-dihydrobenzimidazol-2-yl)phenyl]heptanoate
SMILESCCC(CC(CC(C)c1cc(-n2cc(C(C)(C)C)c3ccccc32)cc(-n2cc(C(C)(C)C)c3ccccc32)c1)c1cccc(C2=NC3C=CC=CC3N2c2ccccc2)c1)C(=O)OCCc1cc[c-]c(-c2ccccn2)c1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C71H72N5O2.C11H8N.Ir/c1-9-50(69(77)78-38-36-49-23-21-25-52(40-49)63-31-19-20-37-72-63)41-55(51-24-22-26-53(42-51)68-73-64-32-15-18-35-67(64)76(68)56-27-11-10-12-28-56)39-48(2)54-43-57(74-46-61(70(3,4)5)59-29-13-16-33-65(59)74)45-58(44-54)75-47-62(71(6,7)8)60-30-14-17-34-66(60)75;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h10-24,26-35,37,40,42-48,50,55,64,67H,9,36,38-39,41H2,1-8H3;1-6,8-9H;/q2*-1;
InChIKeyDPMUXRYJQKWHEA-UHFFFAOYSA-N
MW1373.80 g/mol
LogP19.19
Rot. Bonds17

About iridium;2-phenylpyridine;2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl 6-[3,5-bis(3-tert-butylindol-1-yl)phenyl]-2-ethyl-4-[3-(1-phenyl-3a,7a-dihydrobenzimidazol-2-yl)phenyl]heptanoate

iridium;2-phenylpyridine;2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl 6-[3,5-bis(3-tert-butylindol-1-yl)phenyl]-2-ethyl-4-[3-(1-phenyl-3a,7a-dihydrobenzimidazol-2-yl)phenyl]heptanoate (PubChem CID 59227879) has the molecular formula C82H80IrN6O2-2 and a molecular weight of 1373.80 g/mol. Its IUPAC name is iridium;2-phenylpyridine;2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl 6-[3,5-bis(3-tert-butylindol-1-yl)phenyl]-2-ethyl-4-[3-(1-phenyl-3a,7a-dihydrobenzimidazol-2-yl)phenyl]heptanoate.

Molecular Properties

Compound Nameiridium;2-phenylpyridine;2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl 6-[3,5-bis(3-tert-butylindol-1-yl)phenyl]-2-ethyl-4-[3-(1-phenyl-3a,7a-dihydrobenzimidazol-2-yl)phenyl]heptanoate
PubChem CID59227879
Molecular FormulaC82H80IrN6O2-2
Molecular Weight1373.80 g/mol
Exact Mass1373.60
IUPAC Nameiridium;2-phenylpyridine;2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl 6-[3,5-bis(3-tert-butylindol-1-yl)phenyl]-2-ethyl-4-[3-(1-phenyl-3a,7a-dihydrobenzimidazol-2-yl)phenyl]heptanoate
SMILESCCC(CC(CC(C)c1cc(-n2cc(C(C)(C)C)c3ccccc32)cc(-n2cc(C(C)(C)C)c3ccccc32)c1)c1cccc(C2=NC3C=CC=CC3N2c2ccccc2)c1)C(=O)OCCc1cc[c-]c(-c2ccccn2)c1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C71H72N5O2.C11H8N.Ir/c1-9-50(69(77)78-38-36-49-23-21-25-52(40-49)63-31-19-20-37-72-63)41-55(51-24-22-26-53(42-51)68-73-64-32-15-18-35-67(64)76(68)56-27-11-10-12-28-56)39-48(2)54-43-57(74-46-61(70(3,4)5)59-29-13-16-33-65(59)74)45-58(44-54)75-47-62(71(6,7)8)60-30-14-17-34-66(60)75;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h10-24,26-35,37,40,42-48,50,55,64,67H,9,36,38-39,41H2,1-8H3;1-6,8-9H;/q2*-1;
InChIKeyDPMUXRYJQKWHEA-UHFFFAOYSA-N
XLogP19.19
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001373.80
LogP ≤ 519.19
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(3-tert-butylindol-1-yl)phenyl]-2-ethyl-4-[3-(1-phenyl-3a,7a-dihydrobenzimidazol-2-yl)phenyl]heptanoate with MolForge

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Related Compounds

Iridium;2-phenylpyridine;2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl 4-carbazol-9-yl-6-[4-[diphenyl-(2-pyridin-3-ylphenyl)silyl]phenyl]-2-ethylheptanoate
CID 57703348
Iridium(3+);bis(2-phenylpyridine);2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl 4-carbazol-9-yl-2-methylhexanoate
CID 58914268
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
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
2-(3-Pyridin-2-ylphenyl)ethyl 6-[3,5-bis(3-tert-butylindol-1-yl)phenyl]-2-ethyl-4-[3-(1-phenyl-3a,7a-dihydrobenzimidazol-2-yl)phenyl]heptanoate
CID 59227880
2-(3-Pyridin-2-ylphenyl)ethyl 6-[3,5-bis(2-tert-butylindol-1-yl)phenyl]-2-ethyl-4-[3-(1-phenylbenzimidazol-2-yl)phenyl]heptanoate
CID 59236797

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(3-tert-butylindol-1-yl)phenyl]-2-ethyl-4-[3-(1-phenyl-3a,7a-dihydrobenzimidazol-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(3-tert-butylindol-1-yl)phenyl]-2-ethyl-4-[3-(1-phenyl-3a,7a-dihydrobenzimidazol-2-yl)phenyl]heptanoate (CID 59227879) is iridium;2-phenylpyridine;2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl 6-[3,5-bis(3-tert-butylindol-1-yl)phenyl]-2-ethyl-4-[3-(1-phenyl-3a,7a-dihydrobenzimidazol-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(3-tert-butylindol-1-yl)phenyl]-2-ethyl-4-[3-(1-phenyl-3a,7a-dihydrobenzimidazol-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(3-tert-butylindol-1-yl)phenyl]-2-ethyl-4-[3-(1-phenyl-3a,7a-dihydrobenzimidazol-2-yl)phenyl]heptanoate is CCC(CC(CC(C)c1cc(-n2cc(C(C)(C)C)c3ccccc32)cc(-n2cc(C(C)(C)C)c3ccccc32)c1)c1cccc(C2=NC3C=CC=CC3N2c2ccccc2)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(3-tert-butylindol-1-yl)phenyl]-2-ethyl-4-[3-(1-phenyl-3a,7a-dihydrobenzimidazol-2-yl)phenyl]heptanoate?
The InChIKey is DPMUXRYJQKWHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H72N5O2.C11H8N.Ir/c1-9-50(69(77)78-38-36-49-23-21-25-52(40-49)63-31-19-20-37-72-63)41-55(51-24-22-26-53(42-51)68-73-64-32-15-18-35-67(64)76(68)56-27-11-10-12-28-56)39-48(2)54-43-57(74-46-61(70(3,4)5)59-29-13-16-33-65(59)74)45-58(44-54)75-47-62(71(6,7)8)60-30-14-17-34-66(60)75;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h10-24,26-35,37,40,42-48,50,55,64,67H,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(3-tert-butylindol-1-yl)phenyl]-2-ethyl-4-[3-(1-phenyl-3a,7a-dihydrobenzimidazol-2-yl)phenyl]heptanoate?
iridium;2-phenylpyridine;2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl 6-[3,5-bis(3-tert-butylindol-1-yl)phenyl]-2-ethyl-4-[3-(1-phenyl-3a,7a-dihydrobenzimidazol-2-yl)phenyl]heptanoate has a molecular weight of 1373.80 g/mol, XLogP of 19.19, 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(3-tert-butylindol-1-yl)phenyl]-2-ethyl-4-[3-(1-phenyl-3a,7a-dihydrobenzimidazol-2-yl)phenyl]heptanoate is sourced from PubChem (CID 59227879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).