4-(2,2-dimethylpropyl)-2-phenylpyridine;iridium;2-[2-(2-phenylpropan-2-yl)benzene-6-id-1-yl]pyridine

C36H36IrN2-2 — CID 162709558

IUPAC4-(2,2-dimethylpropyl)-2-phenylpyridine;iridium;2-[2-(2-phenylpropan-2-yl)benzene-6-id-1-yl]pyridine
SMILESCC(C)(C)Cc1ccnc(-c2[c-]cccc2)c1.CC(C)(c1ccccc1)c1ccc[c-]c1-c1ccccn1.[Ir]
InChIInChI=1S/C20H18N.C16H18N.Ir/c1-20(2,16-10-4-3-5-11-16)18-13-7-6-12-17(18)19-14-8-9-15-21-19;1-16(2,3)12-13-9-10-17-15(11-13)14-7-5-4-6-8-14;/h3-11,13-15H,1-2H3;4-7,9-11H,12H2,1-3H3;/q2*-1;
InChIKeyAUCMNRMZMAEHAJ-UHFFFAOYSA-N
MW688.92 g/mol
LogP9.01
Rot. Bonds5

About 4-(2,2-dimethylpropyl)-2-phenylpyridine;iridium;2-[2-(2-phenylpropan-2-yl)benzene-6-id-1-yl]pyridine

4-(2,2-dimethylpropyl)-2-phenylpyridine;iridium;2-[2-(2-phenylpropan-2-yl)benzene-6-id-1-yl]pyridine (PubChem CID 162709558) has the molecular formula C36H36IrN2-2 and a molecular weight of 688.92 g/mol. Its IUPAC name is 4-(2,2-dimethylpropyl)-2-phenylpyridine;iridium;2-[2-(2-phenylpropan-2-yl)benzene-6-id-1-yl]pyridine.

Molecular Properties

Compound Name4-(2,2-dimethylpropyl)-2-phenylpyridine;iridium;2-[2-(2-phenylpropan-2-yl)benzene-6-id-1-yl]pyridine
PubChem CID162709558
Molecular FormulaC36H36IrN2-2
Molecular Weight688.92 g/mol
Exact Mass689.25
IUPAC Name4-(2,2-dimethylpropyl)-2-phenylpyridine;iridium;2-[2-(2-phenylpropan-2-yl)benzene-6-id-1-yl]pyridine
SMILESCC(C)(C)Cc1ccnc(-c2[c-]cccc2)c1.CC(C)(c1ccccc1)c1ccc[c-]c1-c1ccccn1.[Ir]
InChIInChI=1S/C20H18N.C16H18N.Ir/c1-20(2,16-10-4-3-5-11-16)18-13-7-6-12-17(18)19-14-8-9-15-21-19;1-16(2,3)12-13-9-10-17-15(11-13)14-7-5-4-6-8-14;/h3-11,13-15H,1-2H3;4-7,9-11H,12H2,1-3H3;/q2*-1;
InChIKeyAUCMNRMZMAEHAJ-UHFFFAOYSA-N
XLogP9.01
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.92
LogP ≤ 59.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

10-[4-(2,2-dimethylpropyl)-2-pyridinyl]-3-methyl-9H-[1]benzofuro[2,3-f]quinolin-9-ide;iridium;2-phenylpyridine
CID 172522984
4-ethyl-2-(4-ethyl-2-pyridinyl)pyridine;iridium;bis(2-phenylpyridine)
CID 172511088
2-[3-(2,2-dimethylpropyl)benzene-6-id-1-yl]pyridine;iridium
CID 58162023
[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;8-[4-(2,2-dimethylpropyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium
CID 155612078
4-[4-(2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;3-methyl-10-pyridin-2-yl-9H-[1]benzofuro[2,3-f]quinolin-9-ide
CID 172522494
[2-(4-benzylbenzene-6-id-1-yl)-4-pyridinyl]-trimethylsilane;[6-(4-benzylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;4-benzyl-2-phenylpyridine;4-(2,2-dimethylpropyl)-2-phenylpyridine;tetrakis(iridium);2-phenyl-4-propan-2-ylpyridine;2-phenylpyridine;trimethyl-[6-[4-(1-phenylethyl)benzene-6-id-1-yl]-3-pyridinyl]silane;trimethyl-[6-[4-(2-phenylpropan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]silane
CID 163729879
iridium;4-(2-phenylpropan-2-yl)-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine
CID 162708178
iridium(3+);3-phenyl-1-phenylbenzene-6-ide;2-[2-(trifluoromethyl)benzene-6-id-1-yl]pyridine
CID 168823338
iridium;tris(2-phenylpyridine)
CID 23386734
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
2-(2,3-dimethyl-8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)-4-(2,2-dimethylpropyl)pyridine;iridium;5-methyl-2-phenylpyridine
CID 168830093
4-(2,2-dimethylpropyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166576018

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropyl)-2-phenylpyridine;iridium;2-[2-(2-phenylpropan-2-yl)benzene-6-id-1-yl]pyridine?
The IUPAC name of 4-(2,2-dimethylpropyl)-2-phenylpyridine;iridium;2-[2-(2-phenylpropan-2-yl)benzene-6-id-1-yl]pyridine (CID 162709558) is 4-(2,2-dimethylpropyl)-2-phenylpyridine;iridium;2-[2-(2-phenylpropan-2-yl)benzene-6-id-1-yl]pyridine.
What is the SMILES notation for 4-(2,2-dimethylpropyl)-2-phenylpyridine;iridium;2-[2-(2-phenylpropan-2-yl)benzene-6-id-1-yl]pyridine?
The canonical SMILES for 4-(2,2-dimethylpropyl)-2-phenylpyridine;iridium;2-[2-(2-phenylpropan-2-yl)benzene-6-id-1-yl]pyridine is CC(C)(C)Cc1ccnc(-c2[c-]cccc2)c1.CC(C)(c1ccccc1)c1ccc[c-]c1-c1ccccn1.[Ir].
What is the InChIKey of 4-(2,2-dimethylpropyl)-2-phenylpyridine;iridium;2-[2-(2-phenylpropan-2-yl)benzene-6-id-1-yl]pyridine?
The InChIKey is AUCMNRMZMAEHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N.C16H18N.Ir/c1-20(2,16-10-4-3-5-11-16)18-13-7-6-12-17(18)19-14-8-9-15-21-19;1-16(2,3)12-13-9-10-17-15(11-13)14-7-5-4-6-8-14;/h3-11,13-15H,1-2H3;4-7,9-11H,12H2,1-3H3;/q2*-1;.
What are the key properties of 4-(2,2-dimethylpropyl)-2-phenylpyridine;iridium;2-[2-(2-phenylpropan-2-yl)benzene-6-id-1-yl]pyridine?
4-(2,2-dimethylpropyl)-2-phenylpyridine;iridium;2-[2-(2-phenylpropan-2-yl)benzene-6-id-1-yl]pyridine has a molecular weight of 688.92 g/mol, XLogP of 9.01, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropyl)-2-phenylpyridine;iridium;2-[2-(2-phenylpropan-2-yl)benzene-6-id-1-yl]pyridine is sourced from PubChem (CID 162709558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).