1-(1-deuterio-1-phenylethyl)-3-phenylbenzene-4-ide;iridium(3+);2-(3-phenylbenzene-6-id-1-yl)pyridine

C37H28IrN — CID 162710622

IUPAC1-(1-deuterio-1-phenylethyl)-3-phenylbenzene-4-ide;iridium(3+);2-(3-phenylbenzene-6-id-1-yl)pyridine
SMILES[2H]C(C)(c1ccccc1)c1cc[c-]c(-c2[c-]cccc2)c1.[Ir+3].[c-]1ccc(-c2ccccc2)cc1-c1ccccn1
InChIInChI=1S/C20H16.C17H12N.Ir/c1-16(17-9-4-2-5-10-17)19-13-8-14-20(15-19)18-11-6-3-7-12-18;1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;/h2-11,13,15-16H,1H3;1-9,11-13H;/q-2;-1;+3/i16D;;
InChIKeyRHENELFIONSSOZ-DGSKOHBNSA-N
MW679.86 g/mol
LogP9.32
Rot. Bonds5

About 1-(1-deuterio-1-phenylethyl)-3-phenylbenzene-4-ide;iridium(3+);2-(3-phenylbenzene-6-id-1-yl)pyridine

1-(1-deuterio-1-phenylethyl)-3-phenylbenzene-4-ide;iridium(3+);2-(3-phenylbenzene-6-id-1-yl)pyridine (PubChem CID 162710622) has the molecular formula C37H28IrN and a molecular weight of 679.86 g/mol. Its IUPAC name is 1-(1-deuterio-1-phenylethyl)-3-phenylbenzene-4-ide;iridium(3+);2-(3-phenylbenzene-6-id-1-yl)pyridine.

Molecular Properties

Compound Name1-(1-deuterio-1-phenylethyl)-3-phenylbenzene-4-ide;iridium(3+);2-(3-phenylbenzene-6-id-1-yl)pyridine
PubChem CID162710622
Molecular FormulaC37H28IrN
Molecular Weight679.86 g/mol
Exact Mass680.19
IUPAC Name1-(1-deuterio-1-phenylethyl)-3-phenylbenzene-4-ide;iridium(3+);2-(3-phenylbenzene-6-id-1-yl)pyridine
SMILES[2H]C(C)(c1ccccc1)c1cc[c-]c(-c2[c-]cccc2)c1.[Ir+3].[c-]1ccc(-c2ccccc2)cc1-c1ccccn1
InChIInChI=1S/C20H16.C17H12N.Ir/c1-16(17-9-4-2-5-10-17)19-13-8-14-20(15-19)18-11-6-3-7-12-18;1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;/h2-11,13,15-16H,1H3;1-9,11-13H;/q-2;-1;+3/i16D;;
InChIKeyRHENELFIONSSOZ-DGSKOHBNSA-N
XLogP9.32
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.86
LogP ≤ 59.32
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;2-[3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine
CID 171461304
2-[3-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium
CID 140587213
bis(4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);tris(iridium);2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine)
CID 160793818
iridium(3+);3-phenyl-1-phenylbenzene-6-ide;2-[2-(trifluoromethyl)benzene-6-id-1-yl]pyridine
CID 168823338
iridium;5-methyl-2-phenylpyridine;2-[3-(1-phenylethyl)benzene-6-id-1-yl]pyridine
CID 162710156
2-[4-(1-deuterio-1-phenylethyl)benzene-6-id-1-yl]pyridine;4-(2-deuteriopropan-2-yl)-2-phenylpyridine;iridium
CID 162710417
1-(1-deuterio-1-phenylethyl)-3-phenylbenzene-4-ide;[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium(3+)
CID 162708090
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
4-[4-[4-(1-deuteriocyclohexyl)phenyl]phenyl]-2-phenylpyridine;4-[4-(1-deuteriocyclohexyl)phenyl]-2-phenylpyridine;pentakis(iridium(3+));tris(2-[3-(4-methylphenyl)benzene-6-id-1-yl]pyridine);2-[3-[4-(4-methylphenyl)phenyl]benzene-6-id-1-yl]pyridine;tris(4-(4-methylphenyl)-2-phenylpyridine);2-[3-(4-phenylphenyl)benzene-6-id-1-yl]pyridine;pentakis(2-phenylpyridine)
CID 161113243
iridium(3+);bis(2-phenylpyridine);2-[3-(4-prop-2-enylphenyl)benzene-6-id-1-yl]pyridine
CID 59800942
4-[3-(4-formylphenyl)-5-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]benzaldehyde;iridium(3+);bis(2-phenylpyridine)
CID 59800879
1-[3-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]isoquinoline;2-[3-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;1-[3-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]benzene-6-id-1-yl]isoquinoline;tris(iridium);tris(1-phenylisoquinoline)
CID 159344194

Frequently Asked Questions

What is the IUPAC name of 1-(1-deuterio-1-phenylethyl)-3-phenylbenzene-4-ide;iridium(3+);2-(3-phenylbenzene-6-id-1-yl)pyridine?
The IUPAC name of 1-(1-deuterio-1-phenylethyl)-3-phenylbenzene-4-ide;iridium(3+);2-(3-phenylbenzene-6-id-1-yl)pyridine (CID 162710622) is 1-(1-deuterio-1-phenylethyl)-3-phenylbenzene-4-ide;iridium(3+);2-(3-phenylbenzene-6-id-1-yl)pyridine.
What is the SMILES notation for 1-(1-deuterio-1-phenylethyl)-3-phenylbenzene-4-ide;iridium(3+);2-(3-phenylbenzene-6-id-1-yl)pyridine?
The canonical SMILES for 1-(1-deuterio-1-phenylethyl)-3-phenylbenzene-4-ide;iridium(3+);2-(3-phenylbenzene-6-id-1-yl)pyridine is [2H]C(C)(c1ccccc1)c1cc[c-]c(-c2[c-]cccc2)c1.[Ir+3].[c-]1ccc(-c2ccccc2)cc1-c1ccccn1.
What is the InChIKey of 1-(1-deuterio-1-phenylethyl)-3-phenylbenzene-4-ide;iridium(3+);2-(3-phenylbenzene-6-id-1-yl)pyridine?
The InChIKey is RHENELFIONSSOZ-DGSKOHBNSA-N. The full InChI is InChI=1S/C20H16.C17H12N.Ir/c1-16(17-9-4-2-5-10-17)19-13-8-14-20(15-19)18-11-6-3-7-12-18;1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;/h2-11,13,15-16H,1H3;1-9,11-13H;/q-2;-1;+3/i16D;;.
What are the key properties of 1-(1-deuterio-1-phenylethyl)-3-phenylbenzene-4-ide;iridium(3+);2-(3-phenylbenzene-6-id-1-yl)pyridine?
1-(1-deuterio-1-phenylethyl)-3-phenylbenzene-4-ide;iridium(3+);2-(3-phenylbenzene-6-id-1-yl)pyridine has a molecular weight of 679.86 g/mol, XLogP of 9.32, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-deuterio-1-phenylethyl)-3-phenylbenzene-4-ide;iridium(3+);2-(3-phenylbenzene-6-id-1-yl)pyridine is sourced from PubChem (CID 162710622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).