iridium;bis(2-(4-methylbenzene-6-id-1-yl)pyridine);N-(2-phenylethyl)-2H-pyridin-1-id-2-amine

C37H34IrN4-4 — CID 165160883

IUPACiridium;bis(2-(4-methylbenzene-6-id-1-yl)pyridine);N-(2-phenylethyl)-2H-pyridin-1-id-2-amine
SMILESC1=C[N-]C(N[CH-]Cc2ccccc2)C=C1.Cc1c[c-]c(-c2ccccn2)cc1.Cc1c[c-]c(-c2ccccn2)cc1.[Ir]
InChIInChI=1S/C13H14N2.2C12H10N.Ir/c1-2-6-12(7-3-1)9-11-15-13-8-4-5-10-14-13;2*1-10-5-7-11(8-6-10)12-4-2-3-9-13-12;/h1-8,10-11,13,15H,9H2;2*2-7,9H,1H3;/q-2;2*-1;
InChIKeyFDLDTYJMEDQLFU-UHFFFAOYSA-N
MW726.92 g/mol
LogP8.48
Rot. Bonds6

About iridium;bis(2-(4-methylbenzene-6-id-1-yl)pyridine);N-(2-phenylethyl)-2H-pyridin-1-id-2-amine

iridium;bis(2-(4-methylbenzene-6-id-1-yl)pyridine);N-(2-phenylethyl)-2H-pyridin-1-id-2-amine (PubChem CID 165160883) has the molecular formula C37H34IrN4-4 and a molecular weight of 726.92 g/mol. Its IUPAC name is iridium;bis(2-(4-methylbenzene-6-id-1-yl)pyridine);N-(2-phenylethyl)-2H-pyridin-1-id-2-amine.

Molecular Properties

Compound Nameiridium;bis(2-(4-methylbenzene-6-id-1-yl)pyridine);N-(2-phenylethyl)-2H-pyridin-1-id-2-amine
PubChem CID165160883
Molecular FormulaC37H34IrN4-4
Molecular Weight726.92 g/mol
Exact Mass727.24
IUPAC Nameiridium;bis(2-(4-methylbenzene-6-id-1-yl)pyridine);N-(2-phenylethyl)-2H-pyridin-1-id-2-amine
SMILESC1=C[N-]C(N[CH-]Cc2ccccc2)C=C1.Cc1c[c-]c(-c2ccccn2)cc1.Cc1c[c-]c(-c2ccccn2)cc1.[Ir]
InChIInChI=1S/C13H14N2.2C12H10N.Ir/c1-2-6-12(7-3-1)9-11-15-13-8-4-5-10-14-13;2*1-10-5-7-11(8-6-10)12-4-2-3-9-13-12;/h1-8,10-11,13,15H,9H2;2*2-7,9H,1H3;/q-2;2*-1;
InChIKeyFDLDTYJMEDQLFU-UHFFFAOYSA-N
XLogP8.48
TPSA51.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.92
LogP ≤ 58.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-ethenylbenzene-6-id-1-yl)pyridine;iridium;2-(4-methylbenzene-6-id-1-yl)pyridine
CID 59307411
iridium;iridium(3+);2-phenylpyridine;2-phenyl-2H-pyridin-1-ide;2-(4-pyridin-2-ylbenzene-3,6-diid-1-yl)pyridine
CID 140709821
gold(3+);2-(4-methylbenzene-6-id-1-yl)pyridine;(4-methylphenyl)sulfonyl-[2-(4-methylphenyl)sulfonylazanidylethyl]azanide
CID 54679768
iridium;2-(4-methylbenzene-6-id-1-yl)pyridine;2-phenylbenzo[f]isoquinoline
CID 59470354
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;1-isoindol-2-id-1-ylethanone;2-(4-methylbenzene-6-id-1-yl)pyridine
CID 59431416
bis(2-(4-phenylbenzene-6-id-1-yl)pyridine);platinum(2+)
CID 58939535
4-benzyl-2-(4-methylbenzene-6-id-1-yl)pyridine;2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium
CID 162707680
3,3-dimethyl-N-pyridin-2-ylbutan-1-imine;iridium;2-(4-methylbenzene-6-id-1-yl)pyridine;5-methyl-2-pyridin-2-ylpyridine
CID 165160879
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
9-[3-[3-[6-[3-(3-carbazol-9-ylphenyl)phenyl]-4-phenyl-2-pyridinyl]phenyl]phenyl]carbazole;iridium;2-(4-methylbenzene-6-id-1-yl)pyridine
CID 161394492
iridium;4-(4-methylbenzene-6-id-1-yl)furo[3,2-c]pyridine;2-phenylpyridine
CID 140788908

Frequently Asked Questions

What is the IUPAC name of iridium;bis(2-(4-methylbenzene-6-id-1-yl)pyridine);N-(2-phenylethyl)-2H-pyridin-1-id-2-amine?
The IUPAC name of iridium;bis(2-(4-methylbenzene-6-id-1-yl)pyridine);N-(2-phenylethyl)-2H-pyridin-1-id-2-amine (CID 165160883) is iridium;bis(2-(4-methylbenzene-6-id-1-yl)pyridine);N-(2-phenylethyl)-2H-pyridin-1-id-2-amine.
What is the SMILES notation for iridium;bis(2-(4-methylbenzene-6-id-1-yl)pyridine);N-(2-phenylethyl)-2H-pyridin-1-id-2-amine?
The canonical SMILES for iridium;bis(2-(4-methylbenzene-6-id-1-yl)pyridine);N-(2-phenylethyl)-2H-pyridin-1-id-2-amine is C1=C[N-]C(N[CH-]Cc2ccccc2)C=C1.Cc1c[c-]c(-c2ccccn2)cc1.Cc1c[c-]c(-c2ccccn2)cc1.[Ir].
What is the InChIKey of iridium;bis(2-(4-methylbenzene-6-id-1-yl)pyridine);N-(2-phenylethyl)-2H-pyridin-1-id-2-amine?
The InChIKey is FDLDTYJMEDQLFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2.2C12H10N.Ir/c1-2-6-12(7-3-1)9-11-15-13-8-4-5-10-14-13;2*1-10-5-7-11(8-6-10)12-4-2-3-9-13-12;/h1-8,10-11,13,15H,9H2;2*2-7,9H,1H3;/q-2;2*-1;.
What are the key properties of iridium;bis(2-(4-methylbenzene-6-id-1-yl)pyridine);N-(2-phenylethyl)-2H-pyridin-1-id-2-amine?
iridium;bis(2-(4-methylbenzene-6-id-1-yl)pyridine);N-(2-phenylethyl)-2H-pyridin-1-id-2-amine has a molecular weight of 726.92 g/mol, XLogP of 8.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;bis(2-(4-methylbenzene-6-id-1-yl)pyridine);N-(2-phenylethyl)-2H-pyridin-1-id-2-amine is sourced from PubChem (CID 165160883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).