2-(3-benzyl-4-methylbenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;iridium;5-methyl-2-phenylpyridine

C38H32IrN2-2 — CID 162709141

IUPAC2-(3-benzyl-4-methylbenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;iridium;5-methyl-2-phenylpyridine
SMILESCc1c[c-]c(-c2cc(C)c(-c3ccccc3)cn2)cc1Cc1ccccc1.Cc1ccc(-c2[c-]cccc2)nc1.[Ir]
InChIInChI=1S/C26H22N.C12H10N.Ir/c1-19-13-14-23(17-24(19)16-21-9-5-3-6-10-21)26-15-20(2)25(18-27-26)22-11-7-4-8-12-22;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h3-13,15,17-18H,16H2,1-2H3;2-5,7-9H,1H3;/q2*-1;
InChIKeyHNUMNKJTGUOEKT-UHFFFAOYSA-N
MW708.91 g/mol
LogP9.28
Rot. Bonds5

About 2-(3-benzyl-4-methylbenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;iridium;5-methyl-2-phenylpyridine

2-(3-benzyl-4-methylbenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;iridium;5-methyl-2-phenylpyridine (PubChem CID 162709141) has the molecular formula C38H32IrN2-2 and a molecular weight of 708.91 g/mol. Its IUPAC name is 2-(3-benzyl-4-methylbenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;iridium;5-methyl-2-phenylpyridine.

Molecular Properties

Compound Name2-(3-benzyl-4-methylbenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;iridium;5-methyl-2-phenylpyridine
PubChem CID162709141
Molecular FormulaC38H32IrN2-2
Molecular Weight708.91 g/mol
Exact Mass709.22
IUPAC Name2-(3-benzyl-4-methylbenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;iridium;5-methyl-2-phenylpyridine
SMILESCc1c[c-]c(-c2cc(C)c(-c3ccccc3)cn2)cc1Cc1ccccc1.Cc1ccc(-c2[c-]cccc2)nc1.[Ir]
InChIInChI=1S/C26H22N.C12H10N.Ir/c1-19-13-14-23(17-24(19)16-21-9-5-3-6-10-21)26-15-20(2)25(18-27-26)22-11-7-4-8-12-22;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h3-13,15,17-18H,16H2,1-2H3;2-5,7-9H,1H3;/q2*-1;
InChIKeyHNUMNKJTGUOEKT-UHFFFAOYSA-N
XLogP9.28
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.91
LogP ≤ 59.28
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

2-(1-benzyl-3H-dibenzofuran-3-id-4-yl)-4-methyl-5-phenylpyridine;iridium;5-methyl-2-phenylpyridine
CID 162707837
iridium;4-methyl-5-phenyl-2-phenylpyridine;9-(2-methylpropyl)-2-(5-methyl-2-pyridinyl)-3H-carbazol-3-ide
CID 59500281
iridium;methanol;4-methyl-5-phenyl-2-phenylpyridine
CID 58435106
iridium;4-methyl-5-phenyl-2-phenylpyridine;phenylbenzene;2-phenylpyridine
CID 164769072
pentakis(iridium);bis(4-methyl-2-(4-phenylbenzene-6-id-1-yl)pyridine);5-methyl-2-(4-phenylbenzene-6-id-1-yl)pyridine;4-methyl-5-phenyl-2-phenylpyridine;2-methyl-6-phenylpyridine;2-(4-phenylbenzene-6-id-1-yl)pyridine;tetrakis(2-phenylpyridine)
CID 162204735
2-(3-benzylbenzene-6-id-1-yl)-4-(2,2-dimethylpropyl)pyridine;2-(3-benzylbenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;2-(3-benzylbenzene-6-id-1-yl)-5-methyl-4-phenylpyridine;2-(3-benzylbenzene-6-id-1-yl)-4-(2-methylpropyl)pyridine;tetrakis(iridium);4-methyl-2-(4-methylbenzene-6-id-1-yl)-5-(2-methylpropyl)pyridine;5-methyl-2-(4-methylbenzene-6-id-1-yl)-4-(2-methylpropyl)pyridine;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;5-methyl-2-phenylpyridine
CID 163553179
iridium;5-methyl-2-phenylpyridine;8-(4-methyl-5-phenyl-2-pyridinyl)-2-(2-phenylpropan-2-yl)-7H-[1]benzofuro[3,2-b]pyridin-7-ide
CID 162708983
4-hydroxypent-3-en-2-one;pentakis(iridium);tetrakis(2-(3-methylbenzene-6-id-1-yl)pyridine);5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;tris(4-methyl-5-phenyl-2-phenylpyridine)
CID 159227888
2-(4-fluorobenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;iridium;2-phenylpyridine
CID 168821649
iridium;4-methyl-5-phenyl-2-phenylpyridine;2-methyl-6-phenylpyridine
CID 58435058
2-(2H-dibenzofuran-2-id-3-yl)-5-methylpyridine;2-(3H-dibenzofuran-3-id-2-yl)-4-methylpyridine;2-(3H-dibenzofuran-3-id-2-yl)-5-methylpyridine;2-(3H-dibenzofuran-3-id-4-yl)-5-methylpyridine;tetrakis(iridium);tetrakis(4-methyl-5-phenyl-2-phenylpyridine)
CID 162181234
2-(3H-dibenzofuran-3-id-2-yl)pyridine;iridium;4-methyl-5-phenyl-2-phenylpyridine
CID 59500159

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-4-methylbenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;iridium;5-methyl-2-phenylpyridine?
The IUPAC name of 2-(3-benzyl-4-methylbenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;iridium;5-methyl-2-phenylpyridine (CID 162709141) is 2-(3-benzyl-4-methylbenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;iridium;5-methyl-2-phenylpyridine.
What is the SMILES notation for 2-(3-benzyl-4-methylbenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;iridium;5-methyl-2-phenylpyridine?
The canonical SMILES for 2-(3-benzyl-4-methylbenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;iridium;5-methyl-2-phenylpyridine is Cc1c[c-]c(-c2cc(C)c(-c3ccccc3)cn2)cc1Cc1ccccc1.Cc1ccc(-c2[c-]cccc2)nc1.[Ir].
What is the InChIKey of 2-(3-benzyl-4-methylbenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;iridium;5-methyl-2-phenylpyridine?
The InChIKey is HNUMNKJTGUOEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N.C12H10N.Ir/c1-19-13-14-23(17-24(19)16-21-9-5-3-6-10-21)26-15-20(2)25(18-27-26)22-11-7-4-8-12-22;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h3-13,15,17-18H,16H2,1-2H3;2-5,7-9H,1H3;/q2*-1;.
What are the key properties of 2-(3-benzyl-4-methylbenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;iridium;5-methyl-2-phenylpyridine?
2-(3-benzyl-4-methylbenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;iridium;5-methyl-2-phenylpyridine has a molecular weight of 708.91 g/mol, XLogP of 9.28, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-4-methylbenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;iridium;5-methyl-2-phenylpyridine is sourced from PubChem (CID 162709141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).