4-(1,1-dideuterio-2-methylpropyl)-2-(3H-phenanthren-3-id-2-yl)pyridine;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine

C40H32IrN2-2 — CID 164792237

IUPAC4-(1,1-dideuterio-2-methylpropyl)-2-(3H-phenanthren-3-id-2-yl)pyridine;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine
SMILES[2H]C([2H])(c1ccnc(-c2[c-]cc3c(ccc4ccccc43)c2)c1)C(C)C.[Ir].[c-]1ccc(-c2ccccc2)cc1-c1ccccn1
InChIInChI=1S/C23H20N.C17H12N.Ir/c1-16(2)13-17-11-12-24-23(14-17)20-9-10-22-19(15-20)8-7-18-5-3-4-6-21(18)22;1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;/h3-8,10-12,14-16H,13H2,1-2H3;1-9,11-13H;/q2*-1;/i13D2;;
InChIKeyODRUNRWLHSHAJX-DKGKLUEFSA-N
MW734.94 g/mol
LogP10.27
Rot. Bonds5

About 4-(1,1-dideuterio-2-methylpropyl)-2-(3H-phenanthren-3-id-2-yl)pyridine;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine

4-(1,1-dideuterio-2-methylpropyl)-2-(3H-phenanthren-3-id-2-yl)pyridine;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine (PubChem CID 164792237) has the molecular formula C40H32IrN2-2 and a molecular weight of 734.94 g/mol. Its IUPAC name is 4-(1,1-dideuterio-2-methylpropyl)-2-(3H-phenanthren-3-id-2-yl)pyridine;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine.

Molecular Properties

Compound Name4-(1,1-dideuterio-2-methylpropyl)-2-(3H-phenanthren-3-id-2-yl)pyridine;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine
PubChem CID164792237
Molecular FormulaC40H32IrN2-2
Molecular Weight734.94 g/mol
Exact Mass735.23
IUPAC Name4-(1,1-dideuterio-2-methylpropyl)-2-(3H-phenanthren-3-id-2-yl)pyridine;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine
SMILES[2H]C([2H])(c1ccnc(-c2[c-]cc3c(ccc4ccccc43)c2)c1)C(C)C.[Ir].[c-]1ccc(-c2ccccc2)cc1-c1ccccn1
InChIInChI=1S/C23H20N.C17H12N.Ir/c1-16(2)13-17-11-12-24-23(14-17)20-9-10-22-19(15-20)8-7-18-5-3-4-6-21(18)22;1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;/h3-8,10-12,14-16H,13H2,1-2H3;1-9,11-13H;/q2*-1;/i13D2;;
InChIKeyODRUNRWLHSHAJX-DKGKLUEFSA-N
XLogP10.27
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.94
LogP ≤ 510.27
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-methylpropyl)-2-(3H-phenanthren-3-id-2-yl)pyridine;iridium;2-phenylpyridine
CID 164792157
2-[3-[3-[3,5-bis(3-phenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;2-[3-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]benzene-6-id-1-yl]pyridine;tetrakis(iridium);2-[3-[3-(3-naphthalen-1-yl-5-phenylphenyl)phenyl]benzene-6-id-1-yl]pyridine;2-[3-[3-[3-phenyl-5-(3-phenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine
CID 159380882
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
iridium;2-[3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine
CID 171461304
4-tert-butyl-2-[3-(3,5-dimethylphenyl)benzene-6-id-1-yl]pyridine;iridium;2-(2H-phenanthren-2-id-3-yl)pyridine
CID 168745330
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
2-[3-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium
CID 140587213
4,5-dimethyl-2-(4-phenylbenzene-6-id-1-yl)pyridine;tetrakis(iridium);5-methyl-2-(4-phenylbenzene-6-id-1-yl)pyridine;4-(1,1,2,2,2-pentadeuterioethyl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;2-(4-phenylbenzene-6-id-1-yl)pyridine;tetrakis(2-phenyl-5-(trideuteriomethyl)pyridine)
CID 162098213
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(4-phenanthren-9-ylbenzene-6-id-1-yl)pyridine;iridium;2-phenylpyridine
CID 172506649
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
iridium;2-(3H-phenanthren-3-id-2-yl)pyridine;trimethyl-[6-(4-methyl-3-phenylbenzene-6-id-1-yl)-3-pyridinyl]silane
CID 164792166
2-(3H-dibenzothiophen-3-id-4-yl)-4-ethylpyridine;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine
CID 167425252

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dideuterio-2-methylpropyl)-2-(3H-phenanthren-3-id-2-yl)pyridine;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine?
The IUPAC name of 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) is 4-(1,1-dideuterio-2-methylpropyl)-2-(3H-phenanthren-3-id-2-yl)pyridine;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine.
What is the SMILES notation for 4-(1,1-dideuterio-2-methylpropyl)-2-(3H-phenanthren-3-id-2-yl)pyridine;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine?
The canonical SMILES for 4-(1,1-dideuterio-2-methylpropyl)-2-(3H-phenanthren-3-id-2-yl)pyridine;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine is [2H]C([2H])(c1ccnc(-c2[c-]cc3c(ccc4ccccc43)c2)c1)C(C)C.[Ir].[c-]1ccc(-c2ccccc2)cc1-c1ccccn1.
What is the InChIKey of 4-(1,1-dideuterio-2-methylpropyl)-2-(3H-phenanthren-3-id-2-yl)pyridine;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine?
The InChIKey is ODRUNRWLHSHAJX-DKGKLUEFSA-N. The full InChI is InChI=1S/C23H20N.C17H12N.Ir/c1-16(2)13-17-11-12-24-23(14-17)20-9-10-22-19(15-20)8-7-18-5-3-4-6-21(18)22;1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;/h3-8,10-12,14-16H,13H2,1-2H3;1-9,11-13H;/q2*-1;/i13D2;;.
What are the key properties of 4-(1,1-dideuterio-2-methylpropyl)-2-(3H-phenanthren-3-id-2-yl)pyridine;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine?
4-(1,1-dideuterio-2-methylpropyl)-2-(3H-phenanthren-3-id-2-yl)pyridine;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine has a molecular weight of 734.94 g/mol, XLogP of 10.27, 5 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-methylpropyl)-2-(3H-phenanthren-3-id-2-yl)pyridine;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine is sourced from PubChem (CID 164792237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).