3-dinaphthalen-2-ylphosphoryl-2H-naphthalen-2-ide;iridium;2-pyridin-2-ylbenzimidazol-1-ide

C42H28IrN3OP-2 — CID 164702110

IUPAC3-dinaphthalen-2-ylphosphoryl-2H-naphthalen-2-ide;iridium;2-pyridin-2-ylbenzimidazol-1-ide
SMILESO=P(c1[c-]cc2ccccc2c1)(c1ccc2ccccc2c1)c1ccc2ccccc2c1.[Ir].c1ccc(-c2nc3ccccc3[n-]2)nc1
InChIInChI=1S/C30H20OP.C12H8N3.Ir/c31-32(28-16-13-22-7-1-4-10-25(22)19-28,29-17-14-23-8-2-5-11-26(23)20-29)30-18-15-24-9-3-6-12-27(24)21-30;1-2-6-10-9(5-1)14-12(15-10)11-7-3-4-8-13-11;/h1-17,19-21H;1-8H;/q2*-1;
InChIKeyKJCXLXVGSYUHCG-UHFFFAOYSA-N
MW813.90 g/mol
LogP8.84
Rot. Bonds4

About 3-dinaphthalen-2-ylphosphoryl-2H-naphthalen-2-ide;iridium;2-pyridin-2-ylbenzimidazol-1-ide

3-dinaphthalen-2-ylphosphoryl-2H-naphthalen-2-ide;iridium;2-pyridin-2-ylbenzimidazol-1-ide (PubChem CID 164702110) has the molecular formula C42H28IrN3OP-2 and a molecular weight of 813.90 g/mol. Its IUPAC name is 3-dinaphthalen-2-ylphosphoryl-2H-naphthalen-2-ide;iridium;2-pyridin-2-ylbenzimidazol-1-ide.

Molecular Properties

Compound Name3-dinaphthalen-2-ylphosphoryl-2H-naphthalen-2-ide;iridium;2-pyridin-2-ylbenzimidazol-1-ide
PubChem CID164702110
Molecular FormulaC42H28IrN3OP-2
Molecular Weight813.90 g/mol
Exact Mass814.16
IUPAC Name3-dinaphthalen-2-ylphosphoryl-2H-naphthalen-2-ide;iridium;2-pyridin-2-ylbenzimidazol-1-ide
SMILESO=P(c1[c-]cc2ccccc2c1)(c1ccc2ccccc2c1)c1ccc2ccccc2c1.[Ir].c1ccc(-c2nc3ccccc3[n-]2)nc1
InChIInChI=1S/C30H20OP.C12H8N3.Ir/c31-32(28-16-13-22-7-1-4-10-25(22)19-28,29-17-14-23-8-2-5-11-26(23)20-29)30-18-15-24-9-3-6-12-27(24)21-30;1-2-6-10-9(5-1)14-12(15-10)11-7-3-4-8-13-11;/h1-17,19-21H;1-8H;/q2*-1;
InChIKeyKJCXLXVGSYUHCG-UHFFFAOYSA-N
XLogP8.84
TPSA56.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.90
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-dinaphthalen-2-ylphosphoryl-2H-naphthalen-2-ide;iridium;2-phenylpyridine
CID 164702155
2-(3H-dibenzofuran-3-id-4-yl)pyridine;3-dinaphthalen-2-ylphosphoryl-2H-naphthalen-2-ide;iridium
CID 164702145
iridium(3+);bis(2-phenylpyridine);2-pyridin-2-ylbenzimidazol-1-ide
CID 59010560
2-phenylpyridine;platinum(2+);2-pyridin-2-ylbenzimidazol-1-ide
CID 20807166
manganese(2+);2-pyridin-2-yl-1H-benzimidazole;2-pyridin-2-ylbenzimidazol-1-ide;cyanate;dihydrate
CID 139176806
3-dinaphthalen-2-ylphosphoryl-2H-naphthalen-2-ide;iridium;2-methyl-8-(6-propan-2-ylisoquinolin-1-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 164702200
2-[[4-bis(4-dinaphthalen-2-ylphosphorylphenyl)phosphorylphenyl]-naphthalen-2-ylphosphoryl]naphthalene
CID 58982890
CID 156655631
CID 156655631
2-[6-(benzimidazol-1-id-2-yl)-2-pyridinyl]benzimidazol-1-ide;bis(oxygen(2-));bis(pyridine);uranium
CID 139140868
2-[[4-(4-dinaphthalen-2-ylphosphorylphenyl)phenyl]-naphthalen-2-ylphosphoryl]naphthalene
CID 58982866
CID 156655562
CID 156655562
5-[4-[naphthalen-2-yl(phenyl)phosphoryl]phenyl]quinoxaline
CID 118672860

Frequently Asked Questions

What is the IUPAC name of 3-dinaphthalen-2-ylphosphoryl-2H-naphthalen-2-ide;iridium;2-pyridin-2-ylbenzimidazol-1-ide?
The IUPAC name of 3-dinaphthalen-2-ylphosphoryl-2H-naphthalen-2-ide;iridium;2-pyridin-2-ylbenzimidazol-1-ide (CID 164702110) is 3-dinaphthalen-2-ylphosphoryl-2H-naphthalen-2-ide;iridium;2-pyridin-2-ylbenzimidazol-1-ide.
What is the SMILES notation for 3-dinaphthalen-2-ylphosphoryl-2H-naphthalen-2-ide;iridium;2-pyridin-2-ylbenzimidazol-1-ide?
The canonical SMILES for 3-dinaphthalen-2-ylphosphoryl-2H-naphthalen-2-ide;iridium;2-pyridin-2-ylbenzimidazol-1-ide is O=P(c1[c-]cc2ccccc2c1)(c1ccc2ccccc2c1)c1ccc2ccccc2c1.[Ir].c1ccc(-c2nc3ccccc3[n-]2)nc1.
What is the InChIKey of 3-dinaphthalen-2-ylphosphoryl-2H-naphthalen-2-ide;iridium;2-pyridin-2-ylbenzimidazol-1-ide?
The InChIKey is KJCXLXVGSYUHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20OP.C12H8N3.Ir/c31-32(28-16-13-22-7-1-4-10-25(22)19-28,29-17-14-23-8-2-5-11-26(23)20-29)30-18-15-24-9-3-6-12-27(24)21-30;1-2-6-10-9(5-1)14-12(15-10)11-7-3-4-8-13-11;/h1-17,19-21H;1-8H;/q2*-1;.
What are the key properties of 3-dinaphthalen-2-ylphosphoryl-2H-naphthalen-2-ide;iridium;2-pyridin-2-ylbenzimidazol-1-ide?
3-dinaphthalen-2-ylphosphoryl-2H-naphthalen-2-ide;iridium;2-pyridin-2-ylbenzimidazol-1-ide has a molecular weight of 813.90 g/mol, XLogP of 8.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dinaphthalen-2-ylphosphoryl-2H-naphthalen-2-ide;iridium;2-pyridin-2-ylbenzimidazol-1-ide is sourced from PubChem (CID 164702110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).