4-(4-tert-butylbenzene-6-id-1-yl)furo[3,2-c]pyridine;iridium;2-methyl-6-phenylpyridine

C29H26IrN2O-2 — CID 140788907

IUPAC4-(4-tert-butylbenzene-6-id-1-yl)furo[3,2-c]pyridine;iridium;2-methyl-6-phenylpyridine
SMILESCC(C)(C)c1c[c-]c(-c2nccc3occc23)cc1.Cc1cccc(-c2[c-]cccc2)n1.[Ir]
InChIInChI=1S/C17H16NO.C12H10N.Ir/c1-17(2,3)13-6-4-12(5-7-13)16-14-9-11-19-15(14)8-10-18-16;1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;/h4,6-11H,1-3H3;2-7,9H,1H3;/q2*-1;
InChIKeyGNZPXPGQMWYLQF-UHFFFAOYSA-N
MW610.76 g/mol
LogP7.45
Rot. Bonds2

About 4-(4-tert-butylbenzene-6-id-1-yl)furo[3,2-c]pyridine;iridium;2-methyl-6-phenylpyridine

4-(4-tert-butylbenzene-6-id-1-yl)furo[3,2-c]pyridine;iridium;2-methyl-6-phenylpyridine (PubChem CID 140788907) has the molecular formula C29H26IrN2O-2 and a molecular weight of 610.76 g/mol. Its IUPAC name is 4-(4-tert-butylbenzene-6-id-1-yl)furo[3,2-c]pyridine;iridium;2-methyl-6-phenylpyridine.

Molecular Properties

Compound Name4-(4-tert-butylbenzene-6-id-1-yl)furo[3,2-c]pyridine;iridium;2-methyl-6-phenylpyridine
PubChem CID140788907
Molecular FormulaC29H26IrN2O-2
Molecular Weight610.76 g/mol
Exact Mass611.17
IUPAC Name4-(4-tert-butylbenzene-6-id-1-yl)furo[3,2-c]pyridine;iridium;2-methyl-6-phenylpyridine
SMILESCC(C)(C)c1c[c-]c(-c2nccc3occc23)cc1.Cc1cccc(-c2[c-]cccc2)n1.[Ir]
InChIInChI=1S/C17H16NO.C12H10N.Ir/c1-17(2,3)13-6-4-12(5-7-13)16-14-9-11-19-15(14)8-10-18-16;1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;/h4,6-11H,1-3H3;2-7,9H,1H3;/q2*-1;
InChIKeyGNZPXPGQMWYLQF-UHFFFAOYSA-N
XLogP7.45
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.76
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

iridium;4-(4-methylbenzene-6-id-1-yl)furo[3,2-c]pyridine;2-phenylpyridine
CID 140788908
4-(4-tert-butylbenzene-6-id-1-yl)-2-(2,4-difluorophenyl)thieno[3,2-c]pyridine;4-(4-tert-butylphenyl)-2-(2,4-difluorophenyl)thieno[3,2-c]pyridine;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine);trifluoromethanesulfonate
CID 158442063
4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;pentakis(iridium);2-[3-(3-methylphenyl)benzene-6-id-1-yl]pyridine;2-methyl-6-(3-phenylbenzene-6-id-1-yl)pyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;2-(4-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine)
CID 158899422
4-(4-tert-butylbenzene-6-id-1-yl)furo[3,2-c]pyridine;4-(2,4-difluorobenzene-6-id-1-yl)furo[3,2-c]pyridine;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);4-(4-methylbenzene-6-id-1-yl)furo[3,2-c]pyridine;5-oxa-9-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11,13,15-heptaene;4-phenylfuro[3,2-c]pyridine
CID 162025800
2-(3H-dibenzofuran-3-id-4-yl)-4-methylpyridine;iridium;2-methyl-6-phenylpyridine
CID 155625049
pentakis(iridium);2-methyl-6-(4-phenylbenzene-6-id-1-yl)pyridine;4-methyl-2-(4-phenylbenzene-6-id-1-yl)pyridine;2-methyl-6-phenylpyridine;bis(2-(4-phenylbenzene-6-id-1-yl)pyridine);5-phenyl-2-phenylpyridine;tetrakis(2-phenylpyridine)
CID 158247432
iridium;4-methyl-3-phenyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine
CID 168822117
2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium(3+);bis(2-methyl-6-phenylpyridine)
CID 59500229
4-(4-tert-butylbenzene-6-id-1-yl)-2-methylthieno[3,2-c]pyridine;iridium
CID 140720785
iridium;8-methyl-4-phenyl-3,7-phenanthroline
CID 168852706
4-[3-(2,4-difluorophenyl)benzene-6-id-1-yl]-2-methylfuro[3,2-c]pyridine;4-[3-(2,4-difluorophenyl)phenyl]-2-methylfuro[3,2-c]pyridine;bis(iridium);methanol;bis(2-methyl-6-phenylpyridine)
CID 159347791
1-[3,5-bis(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;iridium(3+);bis(2-methyl-6-phenylpyridine)
CID 59546908

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylbenzene-6-id-1-yl)furo[3,2-c]pyridine;iridium;2-methyl-6-phenylpyridine?
The IUPAC name of 4-(4-tert-butylbenzene-6-id-1-yl)furo[3,2-c]pyridine;iridium;2-methyl-6-phenylpyridine (CID 140788907) is 4-(4-tert-butylbenzene-6-id-1-yl)furo[3,2-c]pyridine;iridium;2-methyl-6-phenylpyridine.
What is the SMILES notation for 4-(4-tert-butylbenzene-6-id-1-yl)furo[3,2-c]pyridine;iridium;2-methyl-6-phenylpyridine?
The canonical SMILES for 4-(4-tert-butylbenzene-6-id-1-yl)furo[3,2-c]pyridine;iridium;2-methyl-6-phenylpyridine is CC(C)(C)c1c[c-]c(-c2nccc3occc23)cc1.Cc1cccc(-c2[c-]cccc2)n1.[Ir].
What is the InChIKey of 4-(4-tert-butylbenzene-6-id-1-yl)furo[3,2-c]pyridine;iridium;2-methyl-6-phenylpyridine?
The InChIKey is GNZPXPGQMWYLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16NO.C12H10N.Ir/c1-17(2,3)13-6-4-12(5-7-13)16-14-9-11-19-15(14)8-10-18-16;1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;/h4,6-11H,1-3H3;2-7,9H,1H3;/q2*-1;.
What are the key properties of 4-(4-tert-butylbenzene-6-id-1-yl)furo[3,2-c]pyridine;iridium;2-methyl-6-phenylpyridine?
4-(4-tert-butylbenzene-6-id-1-yl)furo[3,2-c]pyridine;iridium;2-methyl-6-phenylpyridine has a molecular weight of 610.76 g/mol, XLogP of 7.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylbenzene-6-id-1-yl)furo[3,2-c]pyridine;iridium;2-methyl-6-phenylpyridine is sourced from PubChem (CID 140788907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).