iridium;3-(3-methylbenzene-6-id-1-yl)isoquinoline;2-phenylpyridine

C27H20IrN2-2 — CID 155620539

IUPACiridium;3-(3-methylbenzene-6-id-1-yl)isoquinoline;2-phenylpyridine
SMILESCc1cc[c-]c(-c2cc3ccccc3cn2)c1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C16H12N.C11H8N.Ir/c1-12-5-4-8-14(9-12)16-10-13-6-2-3-7-15(13)11-17-16;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-7,9-11H,1H3;1-6,8-9H;/q2*-1;
InChIKeyBZHPARZMTJNFRV-UHFFFAOYSA-N
MW564.69 g/mol
LogP6.56
Rot. Bonds2

About iridium;3-(3-methylbenzene-6-id-1-yl)isoquinoline;2-phenylpyridine

iridium;3-(3-methylbenzene-6-id-1-yl)isoquinoline;2-phenylpyridine (PubChem CID 155620539) has the molecular formula C27H20IrN2-2 and a molecular weight of 564.69 g/mol. Its IUPAC name is iridium;3-(3-methylbenzene-6-id-1-yl)isoquinoline;2-phenylpyridine.

Molecular Properties

Compound Nameiridium;3-(3-methylbenzene-6-id-1-yl)isoquinoline;2-phenylpyridine
PubChem CID155620539
Molecular FormulaC27H20IrN2-2
Molecular Weight564.69 g/mol
Exact Mass565.13
IUPAC Nameiridium;3-(3-methylbenzene-6-id-1-yl)isoquinoline;2-phenylpyridine
SMILESCc1cc[c-]c(-c2cc3ccccc3cn2)c1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C16H12N.C11H8N.Ir/c1-12-5-4-8-14(9-12)16-10-13-6-2-3-7-15(13)11-17-16;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-7,9-11H,1H3;1-6,8-9H;/q2*-1;
InChIKeyBZHPARZMTJNFRV-UHFFFAOYSA-N
XLogP6.56
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.69
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

pentakis(iridium);pentakis(2-(3-methylbenzene-6-id-1-yl)pyridine);5-methyl-2-(3-methylbenzene-6-id-1-yl)pyridine;bis(4-methyl-2-phenylpyridine);bis(5-methyl-2-phenylpyridine)
CID 159709383
iridium;2-(4-methylbenzene-6-id-1-yl)pyridine;2-phenylbenzo[f]isoquinoline
CID 59470354
iridium;tris(2-phenylpyridine)
CID 23386734
iridium;4-(5-methyl-2-pyridinyl)-2-phenylpyridine;2-phenylpyridine
CID 166035043
iridium;bis(iridium(3+));bis(3-phenylisoquinoline);2-phenylpyridine;tris(tetrabutylazanium);tetraisothiocyanate;dihydrate
CID 160602835
iridium;2-(3-methylbenzene-6-id-1-yl)pyridine;2-(2-methylphenyl)pyridine
CID 166502338
iridium;5-methyl-2-phenylpyridine;2-[3-(1-phenylethyl)benzene-6-id-1-yl]pyridine
CID 162710156
iridium;4-methyl-5-phenyl-2-phenylpyridine;phenylbenzene;2-phenylpyridine
CID 164769072
bis(chloroiridium(2+));tetrakis(2-phenylpyridine)
CID 54724512
tris(iridium);bis(2-(3-methylbenzene-6-id-1-yl)-5-phenylpyridine);bis(5-methyl-2-(3-methylbenzene-6-id-1-yl)pyridine);5-methyl-2-phenylpyridine;5-phenyl-2-phenylpyridine
CID 158490047
iridium;4-methyl-2-phenyl-5-pyridin-2-ylpyridine;2-phenyl-5-(trideuteriomethyl)pyridine
CID 153412527
iridium(3+);2-methanidyloxypropane;3-phenylisoquinoline
CID 155610283

Frequently Asked Questions

What is the IUPAC name of iridium;3-(3-methylbenzene-6-id-1-yl)isoquinoline;2-phenylpyridine?
The IUPAC name of iridium;3-(3-methylbenzene-6-id-1-yl)isoquinoline;2-phenylpyridine (CID 155620539) is iridium;3-(3-methylbenzene-6-id-1-yl)isoquinoline;2-phenylpyridine.
What is the SMILES notation for iridium;3-(3-methylbenzene-6-id-1-yl)isoquinoline;2-phenylpyridine?
The canonical SMILES for iridium;3-(3-methylbenzene-6-id-1-yl)isoquinoline;2-phenylpyridine is Cc1cc[c-]c(-c2cc3ccccc3cn2)c1.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of iridium;3-(3-methylbenzene-6-id-1-yl)isoquinoline;2-phenylpyridine?
The InChIKey is BZHPARZMTJNFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N.C11H8N.Ir/c1-12-5-4-8-14(9-12)16-10-13-6-2-3-7-15(13)11-17-16;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-7,9-11H,1H3;1-6,8-9H;/q2*-1;.
What are the key properties of iridium;3-(3-methylbenzene-6-id-1-yl)isoquinoline;2-phenylpyridine?
iridium;3-(3-methylbenzene-6-id-1-yl)isoquinoline;2-phenylpyridine has a molecular weight of 564.69 g/mol, XLogP of 6.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;3-(3-methylbenzene-6-id-1-yl)isoquinoline;2-phenylpyridine is sourced from PubChem (CID 155620539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).