(2-hydroxy-5-methylphenyl)-diphenylphosphanium;iridium;bis(2-phenylpyridine)

C41H34IrN2OP- — CID 59800382

IUPAC(2-hydroxy-5-methylphenyl)-diphenylphosphanium;iridium;bis(2-phenylpyridine)
SMILESCc1ccc(O)c([PH+](c2ccccc2)c2ccccc2)c1.[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C19H17OP.2C11H8N.Ir/c1-15-12-13-18(20)19(14-15)21(16-8-4-2-5-9-16)17-10-6-3-7-11-17;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-14,20H,1H3;2*1-6,8-9H;/q;2*-1;/p+1
InChIKeyOTGKVZNKEXPYFV-UHFFFAOYSA-O
MW793.93 g/mol
LogP8.29
Rot. Bonds5

About (2-hydroxy-5-methylphenyl)-diphenylphosphanium;iridium;bis(2-phenylpyridine)

(2-hydroxy-5-methylphenyl)-diphenylphosphanium;iridium;bis(2-phenylpyridine) (PubChem CID 59800382) has the molecular formula C41H34IrN2OP- and a molecular weight of 793.93 g/mol. Its IUPAC name is (2-hydroxy-5-methylphenyl)-diphenylphosphanium;iridium;bis(2-phenylpyridine).

Molecular Properties

Compound Name(2-hydroxy-5-methylphenyl)-diphenylphosphanium;iridium;bis(2-phenylpyridine)
PubChem CID59800382
Molecular FormulaC41H34IrN2OP-
Molecular Weight793.93 g/mol
Exact Mass794.20
IUPAC Name(2-hydroxy-5-methylphenyl)-diphenylphosphanium;iridium;bis(2-phenylpyridine)
SMILESCc1ccc(O)c([PH+](c2ccccc2)c2ccccc2)c1.[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C19H17OP.2C11H8N.Ir/c1-15-12-13-18(20)19(14-15)21(16-8-4-2-5-9-16)17-10-6-3-7-11-17;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-14,20H,1H3;2*1-6,8-9H;/q;2*-1;/p+1
InChIKeyOTGKVZNKEXPYFV-UHFFFAOYSA-O
XLogP8.29
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.93
LogP ≤ 58.29
H-Bond Donors ≤ 51
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

4-(2-Phenyl-6-pyridin-4-yl-4-pyridinyl)phenol
CID 136086715
Fluoroform;tris(iridium);5-(2-methylphenyl)-2-phenylpyridine;2-(6-phenyl-3-pyridinyl)phenol;2-phenyl-4-[2-(trifluoromethyl)phenyl]pyridine
CID 159258322
tricopper;[4-[di(pyrrol-1-id-2-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]oxidanium;tetrakis((Z)-4-oxopent-2-en-2-olate);4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]phenol
CID 139049074
Phenol;platinum;2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine
CID 21024827
bis(3-[(Z)-6-(3-hydroxyphenyl)hex-3-en-1,5-diynyl]phenol);2-pyridin-2-ylpyridine;vanadium
CID 23529677
2-Phenylphenol;platinum;2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine
CID 57539638
Bis(iridium);phenol;bis(2-phenylpyridine)
CID 58163256
Iridium;9-methyl-4-phenyl-9-[(6-phenyl-3-pyridinyl)methyl]-3,17-diazatricyclo[11.3.1.02,7]heptadeca-1(16),2(7),3,5,13(17),14-hexaene;phenol
CID 58203020
5,6-Dihydro-1,10-phenanthroline;iridium;phenol;2-(3-phenylbenzene-2-id-1-yl)pyridine
CID 58616243
2-Fluorophenol;2-(3-methyl-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine;platinum
CID 58636196
4-(4-Carbazol-9-ylhexan-2-yl)phenol;2-(3-methyl-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine;platinum
CID 58850581
4-Butan-2-ylphenol;2-(3-methyl-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine;platinum
CID 58850608

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-5-methylphenyl)-diphenylphosphanium;iridium;bis(2-phenylpyridine)?
The IUPAC name of (2-hydroxy-5-methylphenyl)-diphenylphosphanium;iridium;bis(2-phenylpyridine) (CID 59800382) is (2-hydroxy-5-methylphenyl)-diphenylphosphanium;iridium;bis(2-phenylpyridine).
What is the SMILES notation for (2-hydroxy-5-methylphenyl)-diphenylphosphanium;iridium;bis(2-phenylpyridine)?
The canonical SMILES for (2-hydroxy-5-methylphenyl)-diphenylphosphanium;iridium;bis(2-phenylpyridine) is Cc1ccc(O)c([PH+](c2ccccc2)c2ccccc2)c1.[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of (2-hydroxy-5-methylphenyl)-diphenylphosphanium;iridium;bis(2-phenylpyridine)?
The InChIKey is OTGKVZNKEXPYFV-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H17OP.2C11H8N.Ir/c1-15-12-13-18(20)19(14-15)21(16-8-4-2-5-9-16)17-10-6-3-7-11-17;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-14,20H,1H3;2*1-6,8-9H;/q;2*-1;/p+1.
What are the key properties of (2-hydroxy-5-methylphenyl)-diphenylphosphanium;iridium;bis(2-phenylpyridine)?
(2-hydroxy-5-methylphenyl)-diphenylphosphanium;iridium;bis(2-phenylpyridine) has a molecular weight of 793.93 g/mol, XLogP of 8.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-5-methylphenyl)-diphenylphosphanium;iridium;bis(2-phenylpyridine) is sourced from PubChem (CID 59800382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).