pentakis(1-[1-adamantyl(phenyl)phosphoryl]adamantane);tris(iridium);bis(iridium(3+));1-phenyl-2-phenylbenzimidazole;1-phenyl-3-phenyl-2H-benzimidazol-2-ide;1-phenyl-2-phenylimidazole;1-phenyl-3-phenyl-2H-imidazol-2-ide;2-pyridin-2-ylbenzimidazol-1-ide

C210H228Ir5N11O5P5-6 — CID 163713610

IUPACpentakis(1-[1-adamantyl(phenyl)phosphoryl]adamantane);tris(iridium);bis(iridium(3+));1-phenyl-2-phenylbenzimidazole;1-phenyl-3-phenyl-2H-benzimidazol-2-ide;1-phenyl-2-phenylimidazole;1-phenyl-3-phenyl-2H-imidazol-2-ide;2-pyridin-2-ylbenzimidazol-1-ide
SMILESO=P(c1[c-]cccc1)(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.O=P(c1[c-]cccc1)(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.O=P(c1[c-]cccc1)(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.O=P(c1[c-]cccc1)(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.O=P(c1[c-]cccc1)(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.[Ir+3].[Ir+3].[Ir].[Ir].[Ir].[c-]1ccccc1-c1nc2ccccc2n1-c1ccccc1.[c-]1ccccc1-c1nccn1-c1ccccc1.[c-]1ccccc1N1C=CN(c2ccccc2)[CH-]1.[c-]1ccccc1N1[CH-]N(c2ccccc2)c2ccccc21.c1ccc(-c2nc3ccccc3[n-]2)nc1
InChIInChI=1S/5C26H34OP.C19H14N2.C19H13N2.C15H12N2.C15H11N2.C12H8N3.5Ir/c5*27-28(24-4-2-1-3-5-24,25-12-18-6-19(13-25)8-20(7-18)14-25)26-15-21-9-22(16-26)11-23(10-21)17-26;1-3-9-16(10-4-1)20-15-21(17-11-5-2-6-12-17)19-14-8-7-13-18(19)20;1-3-9-15(10-4-1)19-20-17-13-7-8-14-18(17)21(19)16-11-5-2-6-12-16;1-3-7-14(8-4-1)16-11-12-17(13-16)15-9-5-2-6-10-15;1-3-7-13(8-4-1)15-16-11-12-17(15)14-9-5-2-6-10-14;1-2-6-10-9(5-1)14-12(15-10)11-7-3-4-8-13-11;;;;;/h5*1-4,18-23H,6-17H2;1-11,13-15H;1-9,11-14H;1-9,11-13H;1-7,9-12H;1-8H;;;;;/q5*-1;-2;-1;-2;2*-1;;;;2*+3
InChIKeyKOIOQRIPWKHHMN-UHFFFAOYSA-N
MW4102.16 g/mol
LogP50.44
Rot. Bonds24

About pentakis(1-[1-adamantyl(phenyl)phosphoryl]adamantane);tris(iridium);bis(iridium(3+));1-phenyl-2-phenylbenzimidazole;1-phenyl-3-phenyl-2H-benzimidazol-2-ide;1-phenyl-2-phenylimidazole;1-phenyl-3-phenyl-2H-imidazol-2-ide;2-pyridin-2-ylbenzimidazol-1-ide

pentakis(1-[1-adamantyl(phenyl)phosphoryl]adamantane);tris(iridium);bis(iridium(3+));1-phenyl-2-phenylbenzimidazole;1-phenyl-3-phenyl-2H-benzimidazol-2-ide;1-phenyl-2-phenylimidazole;1-phenyl-3-phenyl-2H-imidazol-2-ide;2-pyridin-2-ylbenzimidazol-1-ide (PubChem CID 163713610) has the molecular formula C210H228Ir5N11O5P5-6 and a molecular weight of 4102.16 g/mol. Its IUPAC name is pentakis(1-[1-adamantyl(phenyl)phosphoryl]adamantane);tris(iridium);bis(iridium(3+));1-phenyl-2-phenylbenzimidazole;1-phenyl-3-phenyl-2H-benzimidazol-2-ide;1-phenyl-2-phenylimidazole;1-phenyl-3-phenyl-2H-imidazol-2-ide;2-pyridin-2-ylbenzimidazol-1-ide.

Molecular Properties

Compound Namepentakis(1-[1-adamantyl(phenyl)phosphoryl]adamantane);tris(iridium);bis(iridium(3+));1-phenyl-2-phenylbenzimidazole;1-phenyl-3-phenyl-2H-benzimidazol-2-ide;1-phenyl-2-phenylimidazole;1-phenyl-3-phenyl-2H-imidazol-2-ide;2-pyridin-2-ylbenzimidazol-1-ide
PubChem CID163713610
Molecular FormulaC210H228Ir5N11O5P5-6
Molecular Weight4102.16 g/mol
Exact Mass4103.48
IUPAC Namepentakis(1-[1-adamantyl(phenyl)phosphoryl]adamantane);tris(iridium);bis(iridium(3+));1-phenyl-2-phenylbenzimidazole;1-phenyl-3-phenyl-2H-benzimidazol-2-ide;1-phenyl-2-phenylimidazole;1-phenyl-3-phenyl-2H-imidazol-2-ide;2-pyridin-2-ylbenzimidazol-1-ide
SMILESO=P(c1[c-]cccc1)(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.O=P(c1[c-]cccc1)(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.O=P(c1[c-]cccc1)(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.O=P(c1[c-]cccc1)(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.O=P(c1[c-]cccc1)(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.[Ir+3].[Ir+3].[Ir].[Ir].[Ir].[c-]1ccccc1-c1nc2ccccc2n1-c1ccccc1.[c-]1ccccc1-c1nccn1-c1ccccc1.[c-]1ccccc1N1C=CN(c2ccccc2)[CH-]1.[c-]1ccccc1N1[CH-]N(c2ccccc2)c2ccccc21.c1ccc(-c2nc3ccccc3[n-]2)nc1
InChIInChI=1S/5C26H34OP.C19H14N2.C19H13N2.C15H12N2.C15H11N2.C12H8N3.5Ir/c5*27-28(24-4-2-1-3-5-24,25-12-18-6-19(13-25)8-20(7-18)14-25)26-15-21-9-22(16-26)11-23(10-21)17-26;1-3-9-16(10-4-1)20-15-21(17-11-5-2-6-12-17)19-14-8-7-13-18(19)20;1-3-9-15(10-4-1)19-20-17-13-7-8-14-18(17)21(19)16-11-5-2-6-12-16;1-3-7-14(8-4-1)16-11-12-17(13-16)15-9-5-2-6-10-15;1-3-7-13(8-4-1)15-16-11-12-17(15)14-9-5-2-6-10-14;1-2-6-10-9(5-1)14-12(15-10)11-7-3-4-8-13-11;;;;;/h5*1-4,18-23H,6-17H2;1-11,13-15H;1-9,11-14H;1-9,11-13H;1-7,9-12H;1-8H;;;;;/q5*-1;-2;-1;-2;2*-1;;;;2*+3
InChIKeyKOIOQRIPWKHHMN-UHFFFAOYSA-N
XLogP50.44
TPSA173.83 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms236
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004102.16
LogP ≤ 550.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze pentakis(1-[1-adamantyl(phenyl)phosphoryl]adamantane);tris(iridium);bis(iridium(3+));1-phenyl-2-phenylbenzimidazole;1-phenyl-3-phenyl-2H-benzimidazol-2-ide;1-phenyl-2-phenylimidazole;1-phenyl-3-phenyl-2H-imidazol-2-ide;2-pyridin-2-ylbenzimidazol-1-ide with MolForge

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Related Compounds

CID 163569747
CID 163569747
1-(2,6-dimethylphenyl)-2-phenylimidazole;ethane;4-hydroxypent-3-en-2-one;hexakis(iridium);tris(iridium(3+));1-methyl-2-phenylbenzimidazole;1-methyl-3-phenyl-2H-benzimidazol-2-ide;1-methyl-2-phenylimidazole;1-methyl-3-phenyl-2H-imidazol-2-ide;1-phenyl-2-phenylbenzimidazole;nonakis(2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole);1-phenyl-3-phenyl-2H-imidazol-2-ide;2-phenylpyridine
CID 157336097
copper(1+);1-phenyl-2-[2-(1-phenylbenzimidazol-2-yl)phenyl]benzimidazole;2-pyridin-2-ylbenzimidazol-1-ide
CID 59523916
iridium(3+);bis(2-phenylpyridine);2-pyridin-2-ylbenzimidazol-1-ide
CID 59010560
2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;1-(2,6-dimethylphenyl)-2-phenylimidazole;tetrakis(iridium);iridium(3+);bis(1-methyl-2-phenylimidazole);1-phenyl-2-phenylimidazole;1-phenyl-3-phenyl-2H-imidazol-2-ide
CID 158359208
CID 157124313
CID 157124313
pentakis(iridium);1-phenyl-3-phenyl-2H-benzimidazol-2-ide;bis(1-phenyl-3-phenyl-2H-benzo[f]benzimidazol-2-ide);pentakis(1-phenyl-3-phenyl-2H-imidazo[4,5-b]quinoxalin-2-ide);bis(1-phenyl-3-phenyl-2H-imidazol-2-ide)
CID 158803575
2-phenylpyridine;platinum(2+);2-pyridin-2-ylbenzimidazol-1-ide
CID 20807166
iridium;1-phenyl-2-phenylbenzimidazole;pyridine-2-carboxylic acid
CID 20826166
iridium(3+);tris(1-phenyl-2-phenylimidazole)
CID 58401377
iridium;1-phenyl-2-phenylbenzimidazole;2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole
CID 58175662
1-[1-adamantyl(phenyl)phosphoryl]adamantane;iridium;1-phenylisoquinoline
CID 164702262

Frequently Asked Questions

What is the IUPAC name of pentakis(1-[1-adamantyl(phenyl)phosphoryl]adamantane);tris(iridium);bis(iridium(3+));1-phenyl-2-phenylbenzimidazole;1-phenyl-3-phenyl-2H-benzimidazol-2-ide;1-phenyl-2-phenylimidazole;1-phenyl-3-phenyl-2H-imidazol-2-ide;2-pyridin-2-ylbenzimidazol-1-ide?
The IUPAC name of pentakis(1-[1-adamantyl(phenyl)phosphoryl]adamantane);tris(iridium);bis(iridium(3+));1-phenyl-2-phenylbenzimidazole;1-phenyl-3-phenyl-2H-benzimidazol-2-ide;1-phenyl-2-phenylimidazole;1-phenyl-3-phenyl-2H-imidazol-2-ide;2-pyridin-2-ylbenzimidazol-1-ide (CID 163713610) is pentakis(1-[1-adamantyl(phenyl)phosphoryl]adamantane);tris(iridium);bis(iridium(3+));1-phenyl-2-phenylbenzimidazole;1-phenyl-3-phenyl-2H-benzimidazol-2-ide;1-phenyl-2-phenylimidazole;1-phenyl-3-phenyl-2H-imidazol-2-ide;2-pyridin-2-ylbenzimidazol-1-ide.
What is the SMILES notation for pentakis(1-[1-adamantyl(phenyl)phosphoryl]adamantane);tris(iridium);bis(iridium(3+));1-phenyl-2-phenylbenzimidazole;1-phenyl-3-phenyl-2H-benzimidazol-2-ide;1-phenyl-2-phenylimidazole;1-phenyl-3-phenyl-2H-imidazol-2-ide;2-pyridin-2-ylbenzimidazol-1-ide?
The canonical SMILES for pentakis(1-[1-adamantyl(phenyl)phosphoryl]adamantane);tris(iridium);bis(iridium(3+));1-phenyl-2-phenylbenzimidazole;1-phenyl-3-phenyl-2H-benzimidazol-2-ide;1-phenyl-2-phenylimidazole;1-phenyl-3-phenyl-2H-imidazol-2-ide;2-pyridin-2-ylbenzimidazol-1-ide is O=P(c1[c-]cccc1)(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.O=P(c1[c-]cccc1)(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.O=P(c1[c-]cccc1)(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.O=P(c1[c-]cccc1)(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.O=P(c1[c-]cccc1)(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.[Ir+3].[Ir+3].[Ir].[Ir].[Ir].[c-]1ccccc1-c1nc2ccccc2n1-c1ccccc1.[c-]1ccccc1-c1nccn1-c1ccccc1.[c-]1ccccc1N1C=CN(c2ccccc2)[CH-]1.[c-]1ccccc1N1[CH-]N(c2ccccc2)c2ccccc21.c1ccc(-c2nc3ccccc3[n-]2)nc1.
What is the InChIKey of pentakis(1-[1-adamantyl(phenyl)phosphoryl]adamantane);tris(iridium);bis(iridium(3+));1-phenyl-2-phenylbenzimidazole;1-phenyl-3-phenyl-2H-benzimidazol-2-ide;1-phenyl-2-phenylimidazole;1-phenyl-3-phenyl-2H-imidazol-2-ide;2-pyridin-2-ylbenzimidazol-1-ide?
The InChIKey is KOIOQRIPWKHHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/5C26H34OP.C19H14N2.C19H13N2.C15H12N2.C15H11N2.C12H8N3.5Ir/c5*27-28(24-4-2-1-3-5-24,25-12-18-6-19(13-25)8-20(7-18)14-25)26-15-21-9-22(16-26)11-23(10-21)17-26;1-3-9-16(10-4-1)20-15-21(17-11-5-2-6-12-17)19-14-8-7-13-18(19)20;1-3-9-15(10-4-1)19-20-17-13-7-8-14-18(17)21(19)16-11-5-2-6-12-16;1-3-7-14(8-4-1)16-11-12-17(13-16)15-9-5-2-6-10-15;1-3-7-13(8-4-1)15-16-11-12-17(15)14-9-5-2-6-10-14;1-2-6-10-9(5-1)14-12(15-10)11-7-3-4-8-13-11;;;;;/h5*1-4,18-23H,6-17H2;1-11,13-15H;1-9,11-14H;1-9,11-13H;1-7,9-12H;1-8H;;;;;/q5*-1;-2;-1;-2;2*-1;;;;2*+3.
What are the key properties of pentakis(1-[1-adamantyl(phenyl)phosphoryl]adamantane);tris(iridium);bis(iridium(3+));1-phenyl-2-phenylbenzimidazole;1-phenyl-3-phenyl-2H-benzimidazol-2-ide;1-phenyl-2-phenylimidazole;1-phenyl-3-phenyl-2H-imidazol-2-ide;2-pyridin-2-ylbenzimidazol-1-ide?
pentakis(1-[1-adamantyl(phenyl)phosphoryl]adamantane);tris(iridium);bis(iridium(3+));1-phenyl-2-phenylbenzimidazole;1-phenyl-3-phenyl-2H-benzimidazol-2-ide;1-phenyl-2-phenylimidazole;1-phenyl-3-phenyl-2H-imidazol-2-ide;2-pyridin-2-ylbenzimidazol-1-ide has a molecular weight of 4102.16 g/mol, XLogP of 50.44, 24 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for pentakis(1-[1-adamantyl(phenyl)phosphoryl]adamantane);tris(iridium);bis(iridium(3+));1-phenyl-2-phenylbenzimidazole;1-phenyl-3-phenyl-2H-benzimidazol-2-ide;1-phenyl-2-phenylimidazole;1-phenyl-3-phenyl-2H-imidazol-2-ide;2-pyridin-2-ylbenzimidazol-1-ide is sourced from PubChem (CID 163713610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).