carbanylium;iridium;bis(2-phenylquinoline);2-pyrazol-1-ylphenol

C41H34IrN4O — CID 58958823

IUPACcarbanylium;iridium;bis(2-phenylquinoline);2-pyrazol-1-ylphenol
SMILESOc1ccccc1-n1cccn1.[CH3+].[CH3+].[Ir].[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1ccc2ccccc2n1
InChIInChI=1S/2C15H10N.C9H8N2O.2CH3.Ir/c2*1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;12-9-5-2-1-4-8(9)11-7-3-6-10-11;;;/h2*1-6,8-11H;1-7,12H;2*1H3;/q2*-1;;2*+1;
InChIKeyZOLAOYLYOVSUIN-UHFFFAOYSA-N
MW790.97 g/mol
LogP9.88
Rot. Bonds3

About carbanylium;iridium;bis(2-phenylquinoline);2-pyrazol-1-ylphenol

carbanylium;iridium;bis(2-phenylquinoline);2-pyrazol-1-ylphenol (PubChem CID 58958823) has the molecular formula C41H34IrN4O and a molecular weight of 790.97 g/mol. Its IUPAC name is carbanylium;iridium;bis(2-phenylquinoline);2-pyrazol-1-ylphenol.

Molecular Properties

Compound Namecarbanylium;iridium;bis(2-phenylquinoline);2-pyrazol-1-ylphenol
PubChem CID58958823
Molecular FormulaC41H34IrN4O
Molecular Weight790.97 g/mol
Exact Mass791.24
IUPAC Namecarbanylium;iridium;bis(2-phenylquinoline);2-pyrazol-1-ylphenol
SMILESOc1ccccc1-n1cccn1.[CH3+].[CH3+].[Ir].[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1ccc2ccccc2n1
InChIInChI=1S/2C15H10N.C9H8N2O.2CH3.Ir/c2*1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;12-9-5-2-1-4-8(9)11-7-3-6-10-11;;;/h2*1-6,8-11H;1-7,12H;2*1H3;/q2*-1;;2*+1;
InChIKeyZOLAOYLYOVSUIN-UHFFFAOYSA-N
XLogP9.88
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.97
LogP ≤ 59.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(Pyrazolo[1,5-a]pyridin-3-ylmethyl)piperazin-1-yl]phenol
CID 24824065
4-(4-Fluoro-1H-pyrazol-1-yl)-2-methyl-8-quinolinol
CID 67130137
3-[4-Amino-1-[(2-pyridin-3-ylquinolin-3-yl)methyl]indazol-3-yl]-5-fluorophenol
CID 121403200
2-[3-[5-[[4-(Dimethylamino)piperidin-1-yl]methyl]-2-pyridinyl]indol-1-yl]-4-fluorophenol
CID 175511146
9-Hydroxypyrazolo[1,5-a]quinoline
CID 137797110
8-Quinolinol, 4-[(9-ethyl-9H-carbazol-3-yl)azo]-
CID 327200
2-({ethyl[2-(1H-pyrazol-1-yl)ethyl]amino}methyl)quinolin-8-ol
CID 56715343
2-({methyl[3-(1H-pyrazol-1-yl)propyl]amino}methyl)quinolin-8-ol
CID 56715884
7-[(1,3-Diphenylpyrazol-5-yl)methyl]quinolin-8-ol
CID 11728555
8-Hydroxy-2-methyl-4-(1H-pyrazol-1-yl)quinoline
CID 18404247
2-(3-Phenylpyrazolo[4,3-b]pyridin-2-yl)phenol;ZINC
CID 57755150
2-(3-Phenylpyrazolo[4,3-b]pyridin-2-yl)phenol
CID 57755151

Frequently Asked Questions

What is the IUPAC name of carbanylium;iridium;bis(2-phenylquinoline);2-pyrazol-1-ylphenol?
The IUPAC name of carbanylium;iridium;bis(2-phenylquinoline);2-pyrazol-1-ylphenol (CID 58958823) is carbanylium;iridium;bis(2-phenylquinoline);2-pyrazol-1-ylphenol.
What is the SMILES notation for carbanylium;iridium;bis(2-phenylquinoline);2-pyrazol-1-ylphenol?
The canonical SMILES for carbanylium;iridium;bis(2-phenylquinoline);2-pyrazol-1-ylphenol is Oc1ccccc1-n1cccn1.[CH3+].[CH3+].[Ir].[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1ccc2ccccc2n1.
What is the InChIKey of carbanylium;iridium;bis(2-phenylquinoline);2-pyrazol-1-ylphenol?
The InChIKey is ZOLAOYLYOVSUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H10N.C9H8N2O.2CH3.Ir/c2*1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;12-9-5-2-1-4-8(9)11-7-3-6-10-11;;;/h2*1-6,8-11H;1-7,12H;2*1H3;/q2*-1;;2*+1;.
What are the key properties of carbanylium;iridium;bis(2-phenylquinoline);2-pyrazol-1-ylphenol?
carbanylium;iridium;bis(2-phenylquinoline);2-pyrazol-1-ylphenol has a molecular weight of 790.97 g/mol, XLogP of 9.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbanylium;iridium;bis(2-phenylquinoline);2-pyrazol-1-ylphenol is sourced from PubChem (CID 58958823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).