3,3-dimethyl-N-pyridin-2-ylbutan-1-imine;iridium;2-(4-methylbenzene-6-id-1-yl)pyridine;5-methyl-2-pyridin-2-ylpyridine

C34H35IrN5-2 — CID 165160879

IUPAC3,3-dimethyl-N-pyridin-2-ylbutan-1-imine;iridium;2-(4-methylbenzene-6-id-1-yl)pyridine;5-methyl-2-pyridin-2-ylpyridine
SMILESCC(C)(C)C/[C-]=N/c1ccccn1.Cc1c[c-]c(-c2ccccn2)cc1.Cc1ccc(-c2ccccn2)nc1.[Ir]
InChIInChI=1S/C12H10N.C11H10N2.C11H15N2.Ir/c1-10-5-7-11(8-6-10)12-4-2-3-9-13-12;1-9-5-6-11(13-8-9)10-4-2-3-7-12-10;1-11(2,3)7-9-13-10-6-4-5-8-12-10;/h2-7,9H,1H3;2-8H,1H3;4-6,8H,7H2,1-3H3;/q-1;;-1;
InChIKeyUYFFTNKWTJDTTM-UHFFFAOYSA-N
MW705.91 g/mol
LogP8.40
Rot. Bonds4

About 3,3-dimethyl-N-pyridin-2-ylbutan-1-imine;iridium;2-(4-methylbenzene-6-id-1-yl)pyridine;5-methyl-2-pyridin-2-ylpyridine

3,3-dimethyl-N-pyridin-2-ylbutan-1-imine;iridium;2-(4-methylbenzene-6-id-1-yl)pyridine;5-methyl-2-pyridin-2-ylpyridine (PubChem CID 165160879) has the molecular formula C34H35IrN5-2 and a molecular weight of 705.91 g/mol. Its IUPAC name is 3,3-dimethyl-N-pyridin-2-ylbutan-1-imine;iridium;2-(4-methylbenzene-6-id-1-yl)pyridine;5-methyl-2-pyridin-2-ylpyridine.

Molecular Properties

Compound Name3,3-dimethyl-N-pyridin-2-ylbutan-1-imine;iridium;2-(4-methylbenzene-6-id-1-yl)pyridine;5-methyl-2-pyridin-2-ylpyridine
PubChem CID165160879
Molecular FormulaC34H35IrN5-2
Molecular Weight705.91 g/mol
Exact Mass706.25
IUPAC Name3,3-dimethyl-N-pyridin-2-ylbutan-1-imine;iridium;2-(4-methylbenzene-6-id-1-yl)pyridine;5-methyl-2-pyridin-2-ylpyridine
SMILESCC(C)(C)C/[C-]=N/c1ccccn1.Cc1c[c-]c(-c2ccccn2)cc1.Cc1ccc(-c2ccccn2)nc1.[Ir]
InChIInChI=1S/C12H10N.C11H10N2.C11H15N2.Ir/c1-10-5-7-11(8-6-10)12-4-2-3-9-13-12;1-9-5-6-11(13-8-9)10-4-2-3-7-12-10;1-11(2,3)7-9-13-10-6-4-5-8-12-10;/h2-7,9H,1H3;2-8H,1H3;4-6,8H,7H2,1-3H3;/q-1;;-1;
InChIKeyUYFFTNKWTJDTTM-UHFFFAOYSA-N
XLogP8.40
TPSA63.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.91
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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
bis(2-(4-fluorobenzene-6-id-1-yl)-5-methylpyridine);iridium(3+);2-pyridin-2-ylpyridine;hexafluorophosphate
CID 163409812
iridium;2-(4-methylbenzene-6-id-1-yl)pyridine;2-phenylbenzo[f]isoquinoline
CID 59470354
2-(4-ethenylbenzene-6-id-1-yl)pyridine;iridium;2-(4-methylbenzene-6-id-1-yl)pyridine
CID 59307411
iridium;methanol;bis(2-(4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine)
CID 156686859
iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;2-phenyl-4-(2-phenylpropan-2-yl)pyridine
CID 162709347
gold(3+);2-(4-methylbenzene-6-id-1-yl)pyridine;(4-methylphenyl)sulfonyl-[2-(4-methylphenyl)sulfonylazanidylethyl]azanide
CID 54679768
iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;4-phenyl-2-phenylpyridine
CID 176756153
iridium;4-(5-methyl-2-pyridinyl)-2-phenylpyridine;2-phenylpyridine
CID 166035043
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;tetrakis(2-[3-(2-phenylpropan-2-yl)benzene-6-id-1-yl]pyridine)
CID 163932657
bromoplatinum(1+);5-methyl-2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine
CID 58637296
2-[4-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]-6-phenylpyridine;carbanide;iridium
CID 166046651

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-pyridin-2-ylbutan-1-imine;iridium;2-(4-methylbenzene-6-id-1-yl)pyridine;5-methyl-2-pyridin-2-ylpyridine?
The IUPAC name of 3,3-dimethyl-N-pyridin-2-ylbutan-1-imine;iridium;2-(4-methylbenzene-6-id-1-yl)pyridine;5-methyl-2-pyridin-2-ylpyridine (CID 165160879) is 3,3-dimethyl-N-pyridin-2-ylbutan-1-imine;iridium;2-(4-methylbenzene-6-id-1-yl)pyridine;5-methyl-2-pyridin-2-ylpyridine.
What is the SMILES notation for 3,3-dimethyl-N-pyridin-2-ylbutan-1-imine;iridium;2-(4-methylbenzene-6-id-1-yl)pyridine;5-methyl-2-pyridin-2-ylpyridine?
The canonical SMILES for 3,3-dimethyl-N-pyridin-2-ylbutan-1-imine;iridium;2-(4-methylbenzene-6-id-1-yl)pyridine;5-methyl-2-pyridin-2-ylpyridine is CC(C)(C)C/[C-]=N/c1ccccn1.Cc1c[c-]c(-c2ccccn2)cc1.Cc1ccc(-c2ccccn2)nc1.[Ir].
What is the InChIKey of 3,3-dimethyl-N-pyridin-2-ylbutan-1-imine;iridium;2-(4-methylbenzene-6-id-1-yl)pyridine;5-methyl-2-pyridin-2-ylpyridine?
The InChIKey is UYFFTNKWTJDTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N.C11H10N2.C11H15N2.Ir/c1-10-5-7-11(8-6-10)12-4-2-3-9-13-12;1-9-5-6-11(13-8-9)10-4-2-3-7-12-10;1-11(2,3)7-9-13-10-6-4-5-8-12-10;/h2-7,9H,1H3;2-8H,1H3;4-6,8H,7H2,1-3H3;/q-1;;-1;.
What are the key properties of 3,3-dimethyl-N-pyridin-2-ylbutan-1-imine;iridium;2-(4-methylbenzene-6-id-1-yl)pyridine;5-methyl-2-pyridin-2-ylpyridine?
3,3-dimethyl-N-pyridin-2-ylbutan-1-imine;iridium;2-(4-methylbenzene-6-id-1-yl)pyridine;5-methyl-2-pyridin-2-ylpyridine has a molecular weight of 705.91 g/mol, XLogP of 8.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-pyridin-2-ylbutan-1-imine;iridium;2-(4-methylbenzene-6-id-1-yl)pyridine;5-methyl-2-pyridin-2-ylpyridine is sourced from PubChem (CID 165160879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).