6-[5-tert-butyl-4-[difluoro(trimethylsilyl)methyl]-2-pyridinyl]-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;[2,2-dideuterio-1,1-difluoro-2-[2-phenyl-5-(trideuteriomethyl)-4-pyridinyl]ethyl]-trimethylsilane;iridium

C49H49F4IrN3OSi2-2 — CID 170533881

IUPAC6-[5-tert-butyl-4-[difluoro(trimethylsilyl)methyl]-2-pyridinyl]-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;[2,2-dideuterio-1,1-difluoro-2-[2-phenyl-5-(trideuteriomethyl)-4-pyridinyl]ethyl]-trimethylsilane;iridium
SMILESCC(C)(C)c1cnc(-c2[c-]ccc3c2oc2c(-c4ccccc4)c(C#N)ccc23)cc1C(F)(F)[Si](C)(C)C.[2H]C([2H])([2H])c1cnc(-c2[c-]cccc2)cc1C([2H])([2H])C(F)(F)[Si](C)(C)C.[Ir]
InChIInChI=1S/C32H29F2N2OSi.C17H20F2NSi.Ir/c1-31(2,3)26-19-36-27(17-25(26)32(33,34)38(4,5)6)24-14-10-13-22-23-16-15-21(18-35)28(30(23)37-29(22)24)20-11-8-7-9-12-20;1-13-12-20-16(14-8-6-5-7-9-14)10-15(13)11-17(18,19)21(2,3)4;/h7-13,15-17,19H,1-6H3;5-8,10,12H,11H2,1-4H3;/q2*-1;/i;1D3,11D2;
InChIKeySZADRZGWLAEWEC-JPARUWEZSA-N
MW1025.36 g/mol
LogP14.16
Rot. Bonds9

About 6-[5-tert-butyl-4-[difluoro(trimethylsilyl)methyl]-2-pyridinyl]-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;[2,2-dideuterio-1,1-difluoro-2-[2-phenyl-5-(trideuteriomethyl)-4-pyridinyl]ethyl]-trimethylsilane;iridium

6-[5-tert-butyl-4-[difluoro(trimethylsilyl)methyl]-2-pyridinyl]-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;[2,2-dideuterio-1,1-difluoro-2-[2-phenyl-5-(trideuteriomethyl)-4-pyridinyl]ethyl]-trimethylsilane;iridium (PubChem CID 170533881) has the molecular formula C49H49F4IrN3OSi2-2 and a molecular weight of 1025.36 g/mol. Its IUPAC name is 6-[5-tert-butyl-4-[difluoro(trimethylsilyl)methyl]-2-pyridinyl]-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;[2,2-dideuterio-1,1-difluoro-2-[2-phenyl-5-(trideuteriomethyl)-4-pyridinyl]ethyl]-trimethylsilane;iridium.

Molecular Properties

Compound Name6-[5-tert-butyl-4-[difluoro(trimethylsilyl)methyl]-2-pyridinyl]-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;[2,2-dideuterio-1,1-difluoro-2-[2-phenyl-5-(trideuteriomethyl)-4-pyridinyl]ethyl]-trimethylsilane;iridium
PubChem CID170533881
Molecular FormulaC49H49F4IrN3OSi2-2
Molecular Weight1025.36 g/mol
Exact Mass1025.33
IUPAC Name6-[5-tert-butyl-4-[difluoro(trimethylsilyl)methyl]-2-pyridinyl]-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;[2,2-dideuterio-1,1-difluoro-2-[2-phenyl-5-(trideuteriomethyl)-4-pyridinyl]ethyl]-trimethylsilane;iridium
SMILESCC(C)(C)c1cnc(-c2[c-]ccc3c2oc2c(-c4ccccc4)c(C#N)ccc23)cc1C(F)(F)[Si](C)(C)C.[2H]C([2H])([2H])c1cnc(-c2[c-]cccc2)cc1C([2H])([2H])C(F)(F)[Si](C)(C)C.[Ir]
InChIInChI=1S/C32H29F2N2OSi.C17H20F2NSi.Ir/c1-31(2,3)26-19-36-27(17-25(26)32(33,34)38(4,5)6)24-14-10-13-22-23-16-15-21(18-35)28(30(23)37-29(22)24)20-11-8-7-9-12-20;1-13-12-20-16(14-8-6-5-7-9-14)10-15(13)11-17(18,19)21(2,3)4;/h7-13,15-17,19H,1-6H3;5-8,10,12H,11H2,1-4H3;/q2*-1;/i;1D3,11D2;
InChIKeySZADRZGWLAEWEC-JPARUWEZSA-N
XLogP14.16
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001025.36
LogP ≤ 514.16
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 6-[5-tert-butyl-4-[difluoro(trimethylsilyl)methyl]-2-pyridinyl]-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;[2,2-dideuterio-1,1-difluoro-2-[2-phenyl-5-(trideuteriomethyl)-4-pyridinyl]ethyl]-trimethylsilane;iridium with MolForge

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Related Compounds

6-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;5-tert-butyl-2-phenylpyridine;iridium
CID 169282640
iridium;6-[4-[methyl-di(propan-2-yl)silyl]-5-(trideuteriomethyl)-2-pyridinyl]-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;2-phenylpyridine
CID 172542755
5-tert-butyl-2-phenylpyridine;6-(5-fluoro-2-pyridinyl)-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium
CID 168774915
iridium;4-methyl-2-phenylpyridine;6-(4-methyl-2-pyridinyl)-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile
CID 162505740
6-[5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-pyridinyl]-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+)
CID 170930916
1-(3,5-ditert-butylphenyl)-8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-c]pyridin-7-ide;iridium;2-phenylpyridine
CID 176645837
9-tert-butyl-6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-4-(4,9,23,28-tetratert-butyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-16-yl)-7H-dibenzofuran-7-ide-3-carbonitrile;4-tert-butyl-2-phenylpyridine;iridium
CID 177264040
6-[5-[1-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-2-methylpropan-2-yl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-deuterio-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+)
CID 171404743
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;iridium;5-methyl-2-phenylpyridine
CID 162454581
5-tert-butyl-2-phenylpyridine;iridium;4-phenanthren-2-yl-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile
CID 169077041
5-tert-butyl-2-phenylpyridine;iridium;6-pyridin-2-yl-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-7H-dibenzofuran-7-ide-3-carbonitrile
CID 167365946
4-(2,2-dimethylpropyl)-5-methyl-2-phenylpyridine;2-(7-fluoro-6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium
CID 164798183

Frequently Asked Questions

What is the IUPAC name of 6-[5-tert-butyl-4-[difluoro(trimethylsilyl)methyl]-2-pyridinyl]-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;[2,2-dideuterio-1,1-difluoro-2-[2-phenyl-5-(trideuteriomethyl)-4-pyridinyl]ethyl]-trimethylsilane;iridium?
The IUPAC name of 6-[5-tert-butyl-4-[difluoro(trimethylsilyl)methyl]-2-pyridinyl]-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;[2,2-dideuterio-1,1-difluoro-2-[2-phenyl-5-(trideuteriomethyl)-4-pyridinyl]ethyl]-trimethylsilane;iridium (CID 170533881) is 6-[5-tert-butyl-4-[difluoro(trimethylsilyl)methyl]-2-pyridinyl]-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;[2,2-dideuterio-1,1-difluoro-2-[2-phenyl-5-(trideuteriomethyl)-4-pyridinyl]ethyl]-trimethylsilane;iridium.
What is the SMILES notation for 6-[5-tert-butyl-4-[difluoro(trimethylsilyl)methyl]-2-pyridinyl]-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;[2,2-dideuterio-1,1-difluoro-2-[2-phenyl-5-(trideuteriomethyl)-4-pyridinyl]ethyl]-trimethylsilane;iridium?
The canonical SMILES for 6-[5-tert-butyl-4-[difluoro(trimethylsilyl)methyl]-2-pyridinyl]-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;[2,2-dideuterio-1,1-difluoro-2-[2-phenyl-5-(trideuteriomethyl)-4-pyridinyl]ethyl]-trimethylsilane;iridium is CC(C)(C)c1cnc(-c2[c-]ccc3c2oc2c(-c4ccccc4)c(C#N)ccc23)cc1C(F)(F)[Si](C)(C)C.[2H]C([2H])([2H])c1cnc(-c2[c-]cccc2)cc1C([2H])([2H])C(F)(F)[Si](C)(C)C.[Ir].
What is the InChIKey of 6-[5-tert-butyl-4-[difluoro(trimethylsilyl)methyl]-2-pyridinyl]-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;[2,2-dideuterio-1,1-difluoro-2-[2-phenyl-5-(trideuteriomethyl)-4-pyridinyl]ethyl]-trimethylsilane;iridium?
The InChIKey is SZADRZGWLAEWEC-JPARUWEZSA-N. The full InChI is InChI=1S/C32H29F2N2OSi.C17H20F2NSi.Ir/c1-31(2,3)26-19-36-27(17-25(26)32(33,34)38(4,5)6)24-14-10-13-22-23-16-15-21(18-35)28(30(23)37-29(22)24)20-11-8-7-9-12-20;1-13-12-20-16(14-8-6-5-7-9-14)10-15(13)11-17(18,19)21(2,3)4;/h7-13,15-17,19H,1-6H3;5-8,10,12H,11H2,1-4H3;/q2*-1;/i;1D3,11D2;.
What are the key properties of 6-[5-tert-butyl-4-[difluoro(trimethylsilyl)methyl]-2-pyridinyl]-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;[2,2-dideuterio-1,1-difluoro-2-[2-phenyl-5-(trideuteriomethyl)-4-pyridinyl]ethyl]-trimethylsilane;iridium?
6-[5-tert-butyl-4-[difluoro(trimethylsilyl)methyl]-2-pyridinyl]-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;[2,2-dideuterio-1,1-difluoro-2-[2-phenyl-5-(trideuteriomethyl)-4-pyridinyl]ethyl]-trimethylsilane;iridium has a molecular weight of 1025.36 g/mol, XLogP of 14.16, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-tert-butyl-4-[difluoro(trimethylsilyl)methyl]-2-pyridinyl]-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;[2,2-dideuterio-1,1-difluoro-2-[2-phenyl-5-(trideuteriomethyl)-4-pyridinyl]ethyl]-trimethylsilane;iridium is sourced from PubChem (CID 170533881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).