iridium(3+);3-methyl-1-[3-(3-methylpyrazol-1-yl)benzene-2-id-1-yl]pyrazole;2-phenylpyridine;cyanide

C26H21IrN6 — CID 58965509

IUPACiridium(3+);3-methyl-1-[3-(3-methylpyrazol-1-yl)benzene-2-id-1-yl]pyrazole;2-phenylpyridine;cyanide
SMILESCc1ccn(-c2[c-]c(-n3ccc(C)n3)ccc2)n1.[C-]#N.[Ir+3].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C14H13N4.C11H8N.CN.Ir/c1-11-6-8-17(15-11)13-4-3-5-14(10-13)18-9-7-12(2)16-18;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-2;/h3-9H,1-2H3;1-6,8-9H;;/q3*-1;+3
InChIKeyNBXKBDCFHZZHGK-UHFFFAOYSA-N
MW609.71 g/mol
LogP5.12
Rot. Bonds3

About iridium(3+);3-methyl-1-[3-(3-methylpyrazol-1-yl)benzene-2-id-1-yl]pyrazole;2-phenylpyridine;cyanide

iridium(3+);3-methyl-1-[3-(3-methylpyrazol-1-yl)benzene-2-id-1-yl]pyrazole;2-phenylpyridine;cyanide (PubChem CID 58965509) has the molecular formula C26H21IrN6 and a molecular weight of 609.71 g/mol. Its IUPAC name is iridium(3+);3-methyl-1-[3-(3-methylpyrazol-1-yl)benzene-2-id-1-yl]pyrazole;2-phenylpyridine;cyanide.

Molecular Properties

Compound Nameiridium(3+);3-methyl-1-[3-(3-methylpyrazol-1-yl)benzene-2-id-1-yl]pyrazole;2-phenylpyridine;cyanide
PubChem CID58965509
Molecular FormulaC26H21IrN6
Molecular Weight609.71 g/mol
Exact Mass610.15
IUPAC Nameiridium(3+);3-methyl-1-[3-(3-methylpyrazol-1-yl)benzene-2-id-1-yl]pyrazole;2-phenylpyridine;cyanide
SMILESCc1ccn(-c2[c-]c(-n3ccc(C)n3)ccc2)n1.[C-]#N.[Ir+3].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C14H13N4.C11H8N.CN.Ir/c1-11-6-8-17(15-11)13-4-3-5-14(10-13)18-9-7-12(2)16-18;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-2;/h3-9H,1-2H3;1-6,8-9H;;/q3*-1;+3
InChIKeyNBXKBDCFHZZHGK-UHFFFAOYSA-N
XLogP5.12
TPSA72.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.71
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3,5-dimethylphenyl)-1-phenylpyrazole;iridium;2-phenylpyridine
CID 170539583
3-[4-(3,5-dimethylphenyl)phenyl]-1-phenylpyrazole;iridium;2-phenylpyridine
CID 170539200
iridium;tris(2-phenylpyridine)
CID 23386734
carbanide;3,5-di(pyrazol-1-yl)-4H-pyridin-4-ide;iridium(3+);2-phenylpyridine
CID 58965563
bis(chloroiridium(2+));tetrakis(2-phenylpyridine)
CID 54724512
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CID 170539590
chlorozinc(1+);2-phenylpyridine
CID 59773311
dichloroiridium(1+);tetrakis(2-phenylpyridine)
CID 175874187
iridium;1-methyl-2-phenylbenzene-3-ide;bis(2-phenylpyridine)
CID 168726074
bis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole);iridium(3+);2-phenylpyridine
CID 170539461
acetic acid;bis(iridium);bis(2-phenylpyridine)
CID 58163263
2-phenylpyridine;bis(2-pyridin-2-ylpyridine);ruthenium(2+);hexafluorophosphate
CID 10963599

Frequently Asked Questions

What is the IUPAC name of iridium(3+);3-methyl-1-[3-(3-methylpyrazol-1-yl)benzene-2-id-1-yl]pyrazole;2-phenylpyridine;cyanide?
The IUPAC name of iridium(3+);3-methyl-1-[3-(3-methylpyrazol-1-yl)benzene-2-id-1-yl]pyrazole;2-phenylpyridine;cyanide (CID 58965509) is iridium(3+);3-methyl-1-[3-(3-methylpyrazol-1-yl)benzene-2-id-1-yl]pyrazole;2-phenylpyridine;cyanide.
What is the SMILES notation for iridium(3+);3-methyl-1-[3-(3-methylpyrazol-1-yl)benzene-2-id-1-yl]pyrazole;2-phenylpyridine;cyanide?
The canonical SMILES for iridium(3+);3-methyl-1-[3-(3-methylpyrazol-1-yl)benzene-2-id-1-yl]pyrazole;2-phenylpyridine;cyanide is Cc1ccn(-c2[c-]c(-n3ccc(C)n3)ccc2)n1.[C-]#N.[Ir+3].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of iridium(3+);3-methyl-1-[3-(3-methylpyrazol-1-yl)benzene-2-id-1-yl]pyrazole;2-phenylpyridine;cyanide?
The InChIKey is NBXKBDCFHZZHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N4.C11H8N.CN.Ir/c1-11-6-8-17(15-11)13-4-3-5-14(10-13)18-9-7-12(2)16-18;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-2;/h3-9H,1-2H3;1-6,8-9H;;/q3*-1;+3.
What are the key properties of iridium(3+);3-methyl-1-[3-(3-methylpyrazol-1-yl)benzene-2-id-1-yl]pyrazole;2-phenylpyridine;cyanide?
iridium(3+);3-methyl-1-[3-(3-methylpyrazol-1-yl)benzene-2-id-1-yl]pyrazole;2-phenylpyridine;cyanide has a molecular weight of 609.71 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);3-methyl-1-[3-(3-methylpyrazol-1-yl)benzene-2-id-1-yl]pyrazole;2-phenylpyridine;cyanide is sourced from PubChem (CID 58965509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).