4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(4-phenanthren-9-ylbenzene-6-id-1-yl)pyridine;iridium;2-phenylpyridine

C41H34IrN2-2 — CID 172506649

IUPAC4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(4-phenanthren-9-ylbenzene-6-id-1-yl)pyridine;iridium;2-phenylpyridine
SMILES[2H]C([2H])(c1ccnc(-c2[c-]cc(-c3cc4ccccc4c4ccccc34)cc2)c1)C(C)(C)C.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C30H26N.C11H8N.Ir/c1-30(2,3)20-21-16-17-31-29(18-21)23-14-12-22(13-15-23)28-19-24-8-4-5-9-25(24)26-10-6-7-11-27(26)28;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-14,16-19H,20H2,1-3H3;1-6,8-9H;/q2*-1;/i20D2;;
InChIKeyFOLVQHPIEIPKHY-ACYVRODMSA-N
MW748.97 g/mol
LogP10.66
Rot. Bonds4

About 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(4-phenanthren-9-ylbenzene-6-id-1-yl)pyridine;iridium;2-phenylpyridine

4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(4-phenanthren-9-ylbenzene-6-id-1-yl)pyridine;iridium;2-phenylpyridine (PubChem CID 172506649) has the molecular formula C41H34IrN2-2 and a molecular weight of 748.97 g/mol. Its IUPAC name is 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(4-phenanthren-9-ylbenzene-6-id-1-yl)pyridine;iridium;2-phenylpyridine.

Molecular Properties

Compound Name4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(4-phenanthren-9-ylbenzene-6-id-1-yl)pyridine;iridium;2-phenylpyridine
PubChem CID172506649
Molecular FormulaC41H34IrN2-2
Molecular Weight748.97 g/mol
Exact Mass749.25
IUPAC Name4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(4-phenanthren-9-ylbenzene-6-id-1-yl)pyridine;iridium;2-phenylpyridine
SMILES[2H]C([2H])(c1ccnc(-c2[c-]cc(-c3cc4ccccc4c4ccccc34)cc2)c1)C(C)(C)C.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C30H26N.C11H8N.Ir/c1-30(2,3)20-21-16-17-31-29(18-21)23-14-12-22(13-15-23)28-19-24-8-4-5-9-25(24)26-10-6-7-11-27(26)28;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-14,16-19H,20H2,1-3H3;1-6,8-9H;/q2*-1;/i20D2;;
InChIKeyFOLVQHPIEIPKHY-ACYVRODMSA-N
XLogP10.66
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.97
LogP ≤ 510.66
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

4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(4-phenylbenzene-6-id-1-yl)pyridine;4-[dideuterio(phenyl)methyl]-2-phenylpyridine;iridium
CID 162709631
4-(1,1-dideuterio-2-methylpropyl)-2-(3H-phenanthren-3-id-2-yl)pyridine;iridium;2-phenylpyridine
CID 164792157
iridium;9-[3-(3-phenanthren-9-ylphenyl)phenyl]phenanthrene;2-phenylpyridine
CID 161320383
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
4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;10-pyridin-2-yl-9H-[1]benzofuro[3,2-h]quinolin-9-ide
CID 172522673
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(2-methyl-8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)pyridine;iridium;2-phenylpyridine
CID 168829804
4-ethyl-2-(4-ethyl-2-pyridinyl)pyridine;iridium;bis(2-phenylpyridine)
CID 172511088
iridium;2-(4-methylbenzene-6-id-1-yl)pyridine;2-phenylbenzo[f]isoquinoline
CID 59470354
4-(1,1-dideuterio-2-methylpropyl)-2-(3H-phenanthren-3-id-2-yl)pyridine;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine
CID 164792237
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(2,3-dimethyl-8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)pyridine;iridium;2-phenylpyridine
CID 168829462
2-(1,1-dideuterio-2,2-dimethylpropyl)-10-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-9H-[1]benzofuro[3,2-h]quinolin-9-ide;4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium
CID 172522747
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;[dideuterio-[2-[6-(3-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]-4-pyridinyl]methyl]-trimethylsilane;iridium
CID 168731010

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(4-phenanthren-9-ylbenzene-6-id-1-yl)pyridine;iridium;2-phenylpyridine?
The IUPAC name of 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(4-phenanthren-9-ylbenzene-6-id-1-yl)pyridine;iridium;2-phenylpyridine (CID 172506649) is 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(4-phenanthren-9-ylbenzene-6-id-1-yl)pyridine;iridium;2-phenylpyridine.
What is the SMILES notation for 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(4-phenanthren-9-ylbenzene-6-id-1-yl)pyridine;iridium;2-phenylpyridine?
The canonical SMILES for 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(4-phenanthren-9-ylbenzene-6-id-1-yl)pyridine;iridium;2-phenylpyridine is [2H]C([2H])(c1ccnc(-c2[c-]cc(-c3cc4ccccc4c4ccccc34)cc2)c1)C(C)(C)C.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(4-phenanthren-9-ylbenzene-6-id-1-yl)pyridine;iridium;2-phenylpyridine?
The InChIKey is FOLVQHPIEIPKHY-ACYVRODMSA-N. The full InChI is InChI=1S/C30H26N.C11H8N.Ir/c1-30(2,3)20-21-16-17-31-29(18-21)23-14-12-22(13-15-23)28-19-24-8-4-5-9-25(24)26-10-6-7-11-27(26)28;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-14,16-19H,20H2,1-3H3;1-6,8-9H;/q2*-1;/i20D2;;.
What are the key properties of 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(4-phenanthren-9-ylbenzene-6-id-1-yl)pyridine;iridium;2-phenylpyridine?
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(4-phenanthren-9-ylbenzene-6-id-1-yl)pyridine;iridium;2-phenylpyridine has a molecular weight of 748.97 g/mol, XLogP of 10.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(4-phenanthren-9-ylbenzene-6-id-1-yl)pyridine;iridium;2-phenylpyridine is sourced from PubChem (CID 172506649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).