iridium;2-(4-methylbenzene-6-id-1-yl)pyridine;2-phenylbenzo[f]isoquinoline

C31H22IrN2-2 — CID 59470354

IUPACiridium;2-(4-methylbenzene-6-id-1-yl)pyridine;2-phenylbenzo[f]isoquinoline
SMILESCc1c[c-]c(-c2ccccn2)cc1.[Ir].[c-]1ccccc1-c1cc2c(ccc3ccccc32)cn1
InChIInChI=1S/C19H12N.C12H10N.Ir/c1-2-7-15(8-3-1)19-12-18-16(13-20-19)11-10-14-6-4-5-9-17(14)18;1-10-5-7-11(8-6-10)12-4-2-3-9-13-12;/h1-7,9-13H;2-7,9H,1H3;/q2*-1;
InChIKeyAAUUMZJBTDSBIU-UHFFFAOYSA-N
MW614.75 g/mol
LogP7.71
Rot. Bonds2

About iridium;2-(4-methylbenzene-6-id-1-yl)pyridine;2-phenylbenzo[f]isoquinoline

iridium;2-(4-methylbenzene-6-id-1-yl)pyridine;2-phenylbenzo[f]isoquinoline (PubChem CID 59470354) has the molecular formula C31H22IrN2-2 and a molecular weight of 614.75 g/mol. Its IUPAC name is iridium;2-(4-methylbenzene-6-id-1-yl)pyridine;2-phenylbenzo[f]isoquinoline.

Molecular Properties

Compound Nameiridium;2-(4-methylbenzene-6-id-1-yl)pyridine;2-phenylbenzo[f]isoquinoline
PubChem CID59470354
Molecular FormulaC31H22IrN2-2
Molecular Weight614.75 g/mol
Exact Mass615.14
IUPAC Nameiridium;2-(4-methylbenzene-6-id-1-yl)pyridine;2-phenylbenzo[f]isoquinoline
SMILESCc1c[c-]c(-c2ccccn2)cc1.[Ir].[c-]1ccccc1-c1cc2c(ccc3ccccc32)cn1
InChIInChI=1S/C19H12N.C12H10N.Ir/c1-2-7-15(8-3-1)19-12-18-16(13-20-19)11-10-14-6-4-5-9-17(14)18;1-10-5-7-11(8-6-10)12-4-2-3-9-13-12;/h1-7,9-13H;2-7,9H,1H3;/q2*-1;
InChIKeyAAUUMZJBTDSBIU-UHFFFAOYSA-N
XLogP7.71
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.75
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

iridium;3-(3-methylbenzene-6-id-1-yl)isoquinoline;2-phenylpyridine
CID 155620539
bis(10H-benzo[h]quinolin-10-ide);tetrakis(iridium(3+));bis(2-(4-methylbenzene-6-id-1-yl)pyridine);octakis(2-phenylpyridine)
CID 157371936
iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)-4-phenylpyridine;2-(3-phenanthren-9-ylbenzene-6-id-1-yl)pyridine
CID 172506624
2-[3-(2,5-dimethylphenyl)benzene-6-id-1-yl]pyridine;pentakis(iridium);1-(3-methylbenzene-6-id-1-yl)isoquinoline;tetrakis(2-(3-methylbenzene-6-id-1-yl)pyridine);2-(4-methylbenzene-6-id-1-yl)pyridine;bis(5-methyl-2-(3-methylbenzene-6-id-1-yl)pyridine);5-methyl-2-phenylpyridine
CID 160791944
iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;4-phenyl-2-phenylpyridine
CID 176756153
iridium;4-(5-methyl-2-pyridinyl)-2-phenylpyridine;2-phenylpyridine
CID 166035043
5-(2,2-dimethylpropyl)-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;2-(4-phenanthren-9-ylbenzene-6-id-1-yl)pyridine
CID 172506483
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;4-(4-methylbenzene-6-id-1-yl)furo[3,2-c]pyridine;2-phenylpyridine
CID 140788908
4-(1,1-dideuterio-2-methylpropyl)-2-(3H-phenanthren-3-id-2-yl)pyridine;iridium;2-phenylpyridine
CID 164792157
iridium;tris(2-phenylpyridine)
CID 23386734
iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;2-phenyl-4-(2-phenylpropan-2-yl)pyridine
CID 162709347

Frequently Asked Questions

What is the IUPAC name of iridium;2-(4-methylbenzene-6-id-1-yl)pyridine;2-phenylbenzo[f]isoquinoline?
The IUPAC name of iridium;2-(4-methylbenzene-6-id-1-yl)pyridine;2-phenylbenzo[f]isoquinoline (CID 59470354) is iridium;2-(4-methylbenzene-6-id-1-yl)pyridine;2-phenylbenzo[f]isoquinoline.
What is the SMILES notation for iridium;2-(4-methylbenzene-6-id-1-yl)pyridine;2-phenylbenzo[f]isoquinoline?
The canonical SMILES for iridium;2-(4-methylbenzene-6-id-1-yl)pyridine;2-phenylbenzo[f]isoquinoline is Cc1c[c-]c(-c2ccccn2)cc1.[Ir].[c-]1ccccc1-c1cc2c(ccc3ccccc32)cn1.
What is the InChIKey of iridium;2-(4-methylbenzene-6-id-1-yl)pyridine;2-phenylbenzo[f]isoquinoline?
The InChIKey is AAUUMZJBTDSBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N.C12H10N.Ir/c1-2-7-15(8-3-1)19-12-18-16(13-20-19)11-10-14-6-4-5-9-17(14)18;1-10-5-7-11(8-6-10)12-4-2-3-9-13-12;/h1-7,9-13H;2-7,9H,1H3;/q2*-1;.
What are the key properties of iridium;2-(4-methylbenzene-6-id-1-yl)pyridine;2-phenylbenzo[f]isoquinoline?
iridium;2-(4-methylbenzene-6-id-1-yl)pyridine;2-phenylbenzo[f]isoquinoline has a molecular weight of 614.75 g/mol, XLogP of 7.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;2-(4-methylbenzene-6-id-1-yl)pyridine;2-phenylbenzo[f]isoquinoline is sourced from PubChem (CID 59470354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).