4-(2-bicyclo[2.2.2]octanylmethyl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;[6-(3H-dibenzofuran-3-id-4-yl)-4-propan-2-yl-3-pyridinyl]-trimethylsilane;iridium

C55H52IrN2O2Si-2 — CID 166575401

IUPAC4-(2-bicyclo[2.2.2]octanylmethyl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;[6-(3H-dibenzofuran-3-id-4-yl)-4-propan-2-yl-3-pyridinyl]-trimethylsilane;iridium
SMILESCC(C)c1cc(-c2[c-]ccc3c2oc2ccccc23)ncc1[Si](C)(C)C.[Ir].[c-]1ccc2c(oc3cc(-c4ccccc4)ccc32)c1-c1cc(CC2CC3CCC2CC3)ccn1
InChIInChI=1S/C32H28NO.C23H24NOSi.Ir/c1-2-5-23(6-3-1)25-13-14-27-28-7-4-8-29(32(28)34-31(27)20-25)30-19-22(15-16-33-30)18-26-17-21-9-11-24(26)12-10-21;1-15(2)19-13-20(24-14-22(19)26(3,4)5)18-11-8-10-17-16-9-6-7-12-21(16)25-23(17)18;/h1-7,13-16,19-21,24,26H,9-12,17-18H2;6-10,12-15H,1-5H3;/q2*-1;
InChIKeySPQZCMRVKLHDBB-UHFFFAOYSA-N
MW993.34 g/mol
LogP14.60
Rot. Bonds7

About 4-(2-bicyclo[2.2.2]octanylmethyl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;[6-(3H-dibenzofuran-3-id-4-yl)-4-propan-2-yl-3-pyridinyl]-trimethylsilane;iridium

4-(2-bicyclo[2.2.2]octanylmethyl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;[6-(3H-dibenzofuran-3-id-4-yl)-4-propan-2-yl-3-pyridinyl]-trimethylsilane;iridium (PubChem CID 166575401) has the molecular formula C55H52IrN2O2Si-2 and a molecular weight of 993.34 g/mol. Its IUPAC name is 4-(2-bicyclo[2.2.2]octanylmethyl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;[6-(3H-dibenzofuran-3-id-4-yl)-4-propan-2-yl-3-pyridinyl]-trimethylsilane;iridium.

Molecular Properties

Compound Name4-(2-bicyclo[2.2.2]octanylmethyl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;[6-(3H-dibenzofuran-3-id-4-yl)-4-propan-2-yl-3-pyridinyl]-trimethylsilane;iridium
PubChem CID166575401
Molecular FormulaC55H52IrN2O2Si-2
Molecular Weight993.34 g/mol
Exact Mass993.34
IUPAC Name4-(2-bicyclo[2.2.2]octanylmethyl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;[6-(3H-dibenzofuran-3-id-4-yl)-4-propan-2-yl-3-pyridinyl]-trimethylsilane;iridium
SMILESCC(C)c1cc(-c2[c-]ccc3c2oc2ccccc23)ncc1[Si](C)(C)C.[Ir].[c-]1ccc2c(oc3cc(-c4ccccc4)ccc32)c1-c1cc(CC2CC3CCC2CC3)ccn1
InChIInChI=1S/C32H28NO.C23H24NOSi.Ir/c1-2-5-23(6-3-1)25-13-14-27-28-7-4-8-29(32(28)34-31(27)20-25)30-19-22(15-16-33-30)18-26-17-21-9-11-24(26)12-10-21;1-15(2)19-13-20(24-14-22(19)26(3,4)5)18-11-8-10-17-16-9-6-7-12-21(16)25-23(17)18;/h1-7,13-16,19-21,24,26H,9-12,17-18H2;6-10,12-15H,1-5H3;/q2*-1;
InChIKeySPQZCMRVKLHDBB-UHFFFAOYSA-N
XLogP14.60
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500993.34
LogP ≤ 514.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(2-bicyclo[2.2.2]octanylmethyl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;[6-(3H-dibenzofuran-3-id-4-yl)-4-propan-2-yl-3-pyridinyl]-trimethylsilane;iridium with MolForge

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Related Compounds

4-(2-bicyclo[2.2.2]octanylmethyl)-2-(8-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane
CID 166574555
4-(2-bicyclo[2.2.2]octanylmethyl)-2-[7-(3,5-difluorophenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane
CID 166573476
4-(2-bicyclo[2.2.2]octanylmethyl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 166577524
4-(2-bicyclo[2.2.2]octanylmethyl)-2-[7-(3,4-difluorophenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 166577702
8-[4-(2-bicyclo[2.2.2]octanylmethyl)-2-pyridinyl]-2-propan-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane
CID 155611899
[6-(3-cyclopentylbenzene-6-id-1-yl)-4-propan-2-yl-3-pyridinyl]-trimethylsilane;4-(cyclopentylmethyl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium
CID 169039003
4-(2-bicyclo[2.2.2]octanylmethyl)-2-(1-fluoro-8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;[6-(3H-dibenzofuran-3-id-4-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;iridium
CID 171435830
4-(2-cyclopentylpropan-2-yl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-[6-(2H-naphthalen-2-id-1-yl)-4-propan-2-yl-3-pyridinyl]silane
CID 166576131
4-(2-bicyclo[2.2.2]octanylmethyl)-2-(6,8-dimethyl-7-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;[4-(cyclohexylmethyl)-6-(3H-dibenzofuran-3-id-4-yl)-3-pyridinyl]-trimethylsilane;iridium
CID 169039100
4-(cyclopentylmethyl)-2-[7-(2-fluorophenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane
CID 166577921
4-[cyclopentyl(dideuterio)methyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 166576585
[4-(2-deuteriopropan-2-yl)-6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;4-(2,2-dimethylpropyl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium
CID 166575629

Frequently Asked Questions

What is the IUPAC name of 4-(2-bicyclo[2.2.2]octanylmethyl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;[6-(3H-dibenzofuran-3-id-4-yl)-4-propan-2-yl-3-pyridinyl]-trimethylsilane;iridium?
The IUPAC name of 4-(2-bicyclo[2.2.2]octanylmethyl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;[6-(3H-dibenzofuran-3-id-4-yl)-4-propan-2-yl-3-pyridinyl]-trimethylsilane;iridium (CID 166575401) is 4-(2-bicyclo[2.2.2]octanylmethyl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;[6-(3H-dibenzofuran-3-id-4-yl)-4-propan-2-yl-3-pyridinyl]-trimethylsilane;iridium.
What is the SMILES notation for 4-(2-bicyclo[2.2.2]octanylmethyl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;[6-(3H-dibenzofuran-3-id-4-yl)-4-propan-2-yl-3-pyridinyl]-trimethylsilane;iridium?
The canonical SMILES for 4-(2-bicyclo[2.2.2]octanylmethyl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;[6-(3H-dibenzofuran-3-id-4-yl)-4-propan-2-yl-3-pyridinyl]-trimethylsilane;iridium is CC(C)c1cc(-c2[c-]ccc3c2oc2ccccc23)ncc1[Si](C)(C)C.[Ir].[c-]1ccc2c(oc3cc(-c4ccccc4)ccc32)c1-c1cc(CC2CC3CCC2CC3)ccn1.
What is the InChIKey of 4-(2-bicyclo[2.2.2]octanylmethyl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;[6-(3H-dibenzofuran-3-id-4-yl)-4-propan-2-yl-3-pyridinyl]-trimethylsilane;iridium?
The InChIKey is SPQZCMRVKLHDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28NO.C23H24NOSi.Ir/c1-2-5-23(6-3-1)25-13-14-27-28-7-4-8-29(32(28)34-31(27)20-25)30-19-22(15-16-33-30)18-26-17-21-9-11-24(26)12-10-21;1-15(2)19-13-20(24-14-22(19)26(3,4)5)18-11-8-10-17-16-9-6-7-12-21(16)25-23(17)18;/h1-7,13-16,19-21,24,26H,9-12,17-18H2;6-10,12-15H,1-5H3;/q2*-1;.
What are the key properties of 4-(2-bicyclo[2.2.2]octanylmethyl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;[6-(3H-dibenzofuran-3-id-4-yl)-4-propan-2-yl-3-pyridinyl]-trimethylsilane;iridium?
4-(2-bicyclo[2.2.2]octanylmethyl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;[6-(3H-dibenzofuran-3-id-4-yl)-4-propan-2-yl-3-pyridinyl]-trimethylsilane;iridium has a molecular weight of 993.34 g/mol, XLogP of 14.60, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bicyclo[2.2.2]octanylmethyl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;[6-(3H-dibenzofuran-3-id-4-yl)-4-propan-2-yl-3-pyridinyl]-trimethylsilane;iridium is sourced from PubChem (CID 166575401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).