3-benzyl-2-phenylpyridine;iridium;2-(3-phenylbenzene-6-id-1-yl)-4-propan-2-ylpyridine

C38H32IrN2-2 — CID 162708126

IUPAC3-benzyl-2-phenylpyridine;iridium;2-(3-phenylbenzene-6-id-1-yl)-4-propan-2-ylpyridine
SMILESCC(C)c1ccnc(-c2[c-]ccc(-c3ccccc3)c2)c1.[Ir].[c-]1ccccc1-c1ncccc1Cc1ccccc1
InChIInChI=1S/C20H18N.C18H14N.Ir/c1-15(2)17-11-12-21-20(14-17)19-10-6-9-18(13-19)16-7-4-3-5-8-16;1-3-8-15(9-4-1)14-17-12-7-13-19-18(17)16-10-5-2-6-11-16;/h3-9,11-15H,1-2H3;1-10,12-13H,14H2;/q2*-1;
InChIKeyHRVMKJFUIIJFHM-UHFFFAOYSA-N
MW708.91 g/mol
LogP9.48
Rot. Bonds6

About 3-benzyl-2-phenylpyridine;iridium;2-(3-phenylbenzene-6-id-1-yl)-4-propan-2-ylpyridine

3-benzyl-2-phenylpyridine;iridium;2-(3-phenylbenzene-6-id-1-yl)-4-propan-2-ylpyridine (PubChem CID 162708126) has the molecular formula C38H32IrN2-2 and a molecular weight of 708.91 g/mol. Its IUPAC name is 3-benzyl-2-phenylpyridine;iridium;2-(3-phenylbenzene-6-id-1-yl)-4-propan-2-ylpyridine.

Molecular Properties

Compound Name3-benzyl-2-phenylpyridine;iridium;2-(3-phenylbenzene-6-id-1-yl)-4-propan-2-ylpyridine
PubChem CID162708126
Molecular FormulaC38H32IrN2-2
Molecular Weight708.91 g/mol
Exact Mass709.22
IUPAC Name3-benzyl-2-phenylpyridine;iridium;2-(3-phenylbenzene-6-id-1-yl)-4-propan-2-ylpyridine
SMILESCC(C)c1ccnc(-c2[c-]ccc(-c3ccccc3)c2)c1.[Ir].[c-]1ccccc1-c1ncccc1Cc1ccccc1
InChIInChI=1S/C20H18N.C18H14N.Ir/c1-15(2)17-11-12-21-20(14-17)19-10-6-9-18(13-19)16-7-4-3-5-8-16;1-3-8-15(9-4-1)14-17-12-7-13-19-18(17)16-10-5-2-6-11-16;/h3-9,11-15H,1-2H3;1-10,12-13H,14H2;/q2*-1;
InChIKeyHRVMKJFUIIJFHM-UHFFFAOYSA-N
XLogP9.48
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.91
LogP ≤ 59.48
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

4-(2-deuteriopropan-2-yl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;[4-[dideuterio(phenyl)methyl]-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 162707969
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
2-(3-benzylbenzene-6-id-1-yl)-4-propan-2-ylpyridine;4-(cyclohexylmethyl)-5-methyl-2-phenylpyridine;iridium
CID 162710050
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
4,5-dimethyl-2-phenylpyridine;4-(4-ethylphenyl)-2-phenylpyridine;decakis(iridium);4-(4-methylphenyl)-2-phenylpyridine;3-methyl-2-phenylpyridine;4-methyl-2-phenylpyridine;5-methyl-2-phenylpyridine;4-[4-(2-methylpropyl)phenyl]-2-phenylpyridine;hexakis(4-phenyl-2-phenylpyridine);2-phenyl-4-(4-propan-2-ylphenyl)pyridine;2-phenyl-4-propan-2-ylpyridine;2-phenyl-5-propan-2-ylpyridine;tetrakis(2-phenylpyridine)
CID 158178446
3-benzyl-2-phenylpyridine;4-(cyclopentylmethyl)-2-(3H-dibenzofuran-3-id-2-yl)pyridine;iridium
CID 162709864
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-(7-phenyl-2H-dibenzofuran-2-id-3-yl)-4-propan-2-ylpyridine;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166573461
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
4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;2-[3-(3,5-dimethylphenyl)benzene-6-id-1-yl]pyridine;2-[3-[3,5-di(propan-2-yl)phenyl]benzene-6-id-1-yl]pyridine;4-ethyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;tetrakis(iridium);2-phenylpyridine
CID 159442519
4-[dideuterio(phenyl)methyl]-2-phenylpyridine;iridium;trimethyl-[6-(3-phenylbenzene-6-id-1-yl)-4-propan-2-yl-3-pyridinyl]silane
CID 177279270
iridium;pentane-2,4-diol;bis(4-phenyl-2-phenylpyridine)
CID 153309687

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-phenylpyridine;iridium;2-(3-phenylbenzene-6-id-1-yl)-4-propan-2-ylpyridine?
The IUPAC name of 3-benzyl-2-phenylpyridine;iridium;2-(3-phenylbenzene-6-id-1-yl)-4-propan-2-ylpyridine (CID 162708126) is 3-benzyl-2-phenylpyridine;iridium;2-(3-phenylbenzene-6-id-1-yl)-4-propan-2-ylpyridine.
What is the SMILES notation for 3-benzyl-2-phenylpyridine;iridium;2-(3-phenylbenzene-6-id-1-yl)-4-propan-2-ylpyridine?
The canonical SMILES for 3-benzyl-2-phenylpyridine;iridium;2-(3-phenylbenzene-6-id-1-yl)-4-propan-2-ylpyridine is CC(C)c1ccnc(-c2[c-]ccc(-c3ccccc3)c2)c1.[Ir].[c-]1ccccc1-c1ncccc1Cc1ccccc1.
What is the InChIKey of 3-benzyl-2-phenylpyridine;iridium;2-(3-phenylbenzene-6-id-1-yl)-4-propan-2-ylpyridine?
The InChIKey is HRVMKJFUIIJFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N.C18H14N.Ir/c1-15(2)17-11-12-21-20(14-17)19-10-6-9-18(13-19)16-7-4-3-5-8-16;1-3-8-15(9-4-1)14-17-12-7-13-19-18(17)16-10-5-2-6-11-16;/h3-9,11-15H,1-2H3;1-10,12-13H,14H2;/q2*-1;.
What are the key properties of 3-benzyl-2-phenylpyridine;iridium;2-(3-phenylbenzene-6-id-1-yl)-4-propan-2-ylpyridine?
3-benzyl-2-phenylpyridine;iridium;2-(3-phenylbenzene-6-id-1-yl)-4-propan-2-ylpyridine has a molecular weight of 708.91 g/mol, XLogP of 9.48, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-phenylpyridine;iridium;2-(3-phenylbenzene-6-id-1-yl)-4-propan-2-ylpyridine is sourced from PubChem (CID 162708126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).