iridium(3+);2-(2-methylpropyl)-6-phenylpyridine;3-phenyl-1-phenylbenzene-6-ide

C33H28IrN — CID 140652480

IUPACiridium(3+);2-(2-methylpropyl)-6-phenylpyridine;3-phenyl-1-phenylbenzene-6-ide
SMILESCC(C)Cc1cccc(-c2[c-]cccc2)n1.[Ir+3].[c-]1ccccc1-c1[c-]ccc(-c2ccccc2)c1
InChIInChI=1S/C18H12.C15H16N.Ir/c1-3-8-15(9-4-1)17-12-7-13-18(14-17)16-10-5-2-6-11-16;1-12(2)11-14-9-6-10-15(16-14)13-7-4-3-5-8-13;/h1-10,12,14H;3-7,9-10,12H,11H2,1-2H3;/q-2;-1;+3
InChIKeySJGPNYRETZDROK-UHFFFAOYSA-N
MW630.81 g/mol
LogP8.37
Rot. Bonds5

About iridium(3+);2-(2-methylpropyl)-6-phenylpyridine;3-phenyl-1-phenylbenzene-6-ide

iridium(3+);2-(2-methylpropyl)-6-phenylpyridine;3-phenyl-1-phenylbenzene-6-ide (PubChem CID 140652480) has the molecular formula C33H28IrN and a molecular weight of 630.81 g/mol. Its IUPAC name is iridium(3+);2-(2-methylpropyl)-6-phenylpyridine;3-phenyl-1-phenylbenzene-6-ide.

Molecular Properties

Compound Nameiridium(3+);2-(2-methylpropyl)-6-phenylpyridine;3-phenyl-1-phenylbenzene-6-ide
PubChem CID140652480
Molecular FormulaC33H28IrN
Molecular Weight630.81 g/mol
Exact Mass631.19
IUPAC Nameiridium(3+);2-(2-methylpropyl)-6-phenylpyridine;3-phenyl-1-phenylbenzene-6-ide
SMILESCC(C)Cc1cccc(-c2[c-]cccc2)n1.[Ir+3].[c-]1ccccc1-c1[c-]ccc(-c2ccccc2)c1
InChIInChI=1S/C18H12.C15H16N.Ir/c1-3-8-15(9-4-1)17-12-7-13-18(14-17)16-10-5-2-6-11-16;1-12(2)11-14-9-6-10-15(16-14)13-7-4-3-5-8-13;/h1-10,12,14H;3-7,9-10,12H,11H2,1-2H3;/q-2;-1;+3
InChIKeySJGPNYRETZDROK-UHFFFAOYSA-N
XLogP8.37
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.81
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

iridium;tris(iridium(3+));1-(2-methylphenyl)-4-phenylbenzene-5-ide;2-methyl-1-phenyl-4-phenylbenzene-5-ide;2-(2-methylpropyl)-6-phenylpyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;1-phenyl-3-phenyl-2H-imidazol-2-ide;tris(2-phenylpyridine)
CID 159856319
bis(iridium);4-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-(2-methylpropyl)-2-phenylpyridine;bis(4-(2-methylpropyl)-2-phenylpyridine)
CID 158115566
pentakis(iridium);2-methyl-6-(3-methylbenzene-6-id-1-yl)pyridine;4-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;5-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-(2-methylpropyl)-2-phenylpyridine;5-(2-methylpropyl)-2-phenylpyridine
CID 159745075
2-[3-[4-(2,2-dimethylpropyl)phenyl]benzene-6-id-1-yl]pyridine;tetrakis(iridium);2-[3-(4-methylphenyl)benzene-6-id-1-yl]pyridine;bis(2-[3-[4-(2-methylpropyl)phenyl]benzene-6-id-1-yl]pyridine);2-(3-phenylbenzene-6-id-1-yl)pyridine;tris(2-phenylpyridine)
CID 160708455
tetrakis(iridium);4-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;5-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-(2-methylpropyl)-2-phenylpyridine;5-(2-methylpropyl)-2-phenylpyridine
CID 159542369
1-(1-deuterio-1-phenylethyl)-3-phenylbenzene-4-ide;iridium(3+);2-(3-phenylbenzene-6-id-1-yl)pyridine
CID 162710622
[4-cyclopentyl-6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]-dimethyl-phenylgermane;(4-cyclopentyl-6-phenyl-3-pyridinyl)-dimethyl-phenylgermane;dimethyl-(4-methyl-6-phenyl-3-pyridinyl)-phenylgermane;dimethyl-[4-(2-methylpropyl)-6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]-phenylgermane;dimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]-phenylgermane;pentakis(iridium);pentakis(2-phenylpyridine)
CID 161009253
4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;tris(iridium);5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-(2-methylpropyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine)
CID 158255265
iridium;methane;trimethyl-[4-(2-methylpropyl)-6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]silane;trimethyl-[4-(2-methylpropyl)-6-(3-phenylphenyl)-3-pyridinyl]silane
CID 158744529
pentakis(iridium);pentakis(5-methyl-2-phenylpyridine);2-(2-methylpropyl)-6-(2-phenyl-4-pyridinyl)pyridine;2-(2-phenyl-4-pyridinyl)pyrazine;2-phenyl-4-pyridin-2-ylpyridine;2-phenyl-4-pyridin-3-ylpyridine;2-(2-phenyl-4-pyridinyl)pyrimidine
CID 159414504
5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-4-methyl-2-[3-(3-phenylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+)
CID 153457886
iridium(3+);3-phenyl-1-phenylbenzene-6-ide;2-[2-(trifluoromethyl)benzene-6-id-1-yl]pyridine
CID 168823338

Frequently Asked Questions

What is the IUPAC name of iridium(3+);2-(2-methylpropyl)-6-phenylpyridine;3-phenyl-1-phenylbenzene-6-ide?
The IUPAC name of iridium(3+);2-(2-methylpropyl)-6-phenylpyridine;3-phenyl-1-phenylbenzene-6-ide (CID 140652480) is iridium(3+);2-(2-methylpropyl)-6-phenylpyridine;3-phenyl-1-phenylbenzene-6-ide.
What is the SMILES notation for iridium(3+);2-(2-methylpropyl)-6-phenylpyridine;3-phenyl-1-phenylbenzene-6-ide?
The canonical SMILES for iridium(3+);2-(2-methylpropyl)-6-phenylpyridine;3-phenyl-1-phenylbenzene-6-ide is CC(C)Cc1cccc(-c2[c-]cccc2)n1.[Ir+3].[c-]1ccccc1-c1[c-]ccc(-c2ccccc2)c1.
What is the InChIKey of iridium(3+);2-(2-methylpropyl)-6-phenylpyridine;3-phenyl-1-phenylbenzene-6-ide?
The InChIKey is SJGPNYRETZDROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12.C15H16N.Ir/c1-3-8-15(9-4-1)17-12-7-13-18(14-17)16-10-5-2-6-11-16;1-12(2)11-14-9-6-10-15(16-14)13-7-4-3-5-8-13;/h1-10,12,14H;3-7,9-10,12H,11H2,1-2H3;/q-2;-1;+3.
What are the key properties of iridium(3+);2-(2-methylpropyl)-6-phenylpyridine;3-phenyl-1-phenylbenzene-6-ide?
iridium(3+);2-(2-methylpropyl)-6-phenylpyridine;3-phenyl-1-phenylbenzene-6-ide has a molecular weight of 630.81 g/mol, XLogP of 8.37, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);2-(2-methylpropyl)-6-phenylpyridine;3-phenyl-1-phenylbenzene-6-ide is sourced from PubChem (CID 140652480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).