4-(4-tert-butyl-2-deuterio-6-propan-2-ylphenyl)-2-(2-tert-butyl-9H-phenanthro[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane

C57H58IrN2OSi-2 — CID 171723914

IUPAC4-(4-tert-butyl-2-deuterio-6-propan-2-ylphenyl)-2-(2-tert-butyl-9H-phenanthro[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
SMILESC[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]c1cc(C(C)(C)C)cc(C(C)C)c1-c1cc(-c2[c-]ccc3c2oc2c3ccc3c4ccc(C(C)(C)C)cc4ccc32)ncc1C([2H])([2H])[2H].[Ir]
InChIInChI=1S/C43H42NO.C14H16NSi.Ir/c1-25(2)37-22-29(43(7,8)9)15-18-32(37)38-23-39(44-24-26(38)3)36-12-10-11-33-35-20-19-31-30-17-14-28(42(4,5)6)21-27(30)13-16-34(31)40(35)45-41(33)36;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h10-11,13-25H,1-9H3;4-7,9-11H,1-3H3;/q2*-1;/i3D3,18D;;
InChIKeyPGGRIOHHWYIFDQ-QXJBAMPXSA-N
MW1011.43 g/mol
LogP15.54
Rot. Bonds6

About 4-(4-tert-butyl-2-deuterio-6-propan-2-ylphenyl)-2-(2-tert-butyl-9H-phenanthro[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane

4-(4-tert-butyl-2-deuterio-6-propan-2-ylphenyl)-2-(2-tert-butyl-9H-phenanthro[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane (PubChem CID 171723914) has the molecular formula C57H58IrN2OSi-2 and a molecular weight of 1011.43 g/mol. Its IUPAC name is 4-(4-tert-butyl-2-deuterio-6-propan-2-ylphenyl)-2-(2-tert-butyl-9H-phenanthro[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane.

Molecular Properties

Compound Name4-(4-tert-butyl-2-deuterio-6-propan-2-ylphenyl)-2-(2-tert-butyl-9H-phenanthro[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
PubChem CID171723914
Molecular FormulaC57H58IrN2OSi-2
Molecular Weight1011.43 g/mol
Exact Mass1011.42
IUPAC Name4-(4-tert-butyl-2-deuterio-6-propan-2-ylphenyl)-2-(2-tert-butyl-9H-phenanthro[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
SMILESC[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]c1cc(C(C)(C)C)cc(C(C)C)c1-c1cc(-c2[c-]ccc3c2oc2c3ccc3c4ccc(C(C)(C)C)cc4ccc32)ncc1C([2H])([2H])[2H].[Ir]
InChIInChI=1S/C43H42NO.C14H16NSi.Ir/c1-25(2)37-22-29(43(7,8)9)15-18-32(37)38-23-39(44-24-26(38)3)36-12-10-11-33-35-20-19-31-30-17-14-28(42(4,5)6)21-27(30)13-16-34(31)40(35)45-41(33)36;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h10-11,13-25H,1-9H3;4-7,9-11H,1-3H3;/q2*-1;/i3D3,18D;;
InChIKeyPGGRIOHHWYIFDQ-QXJBAMPXSA-N
XLogP15.54
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001011.43
LogP ≤ 515.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-(4-tert-butyl-2-deuterio-6-propan-2-ylphenyl)-2-(2-tert-butyl-9H-phenanthro[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane with MolForge

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Related Compounds

CID 176583832
CID 176583832
5-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;iridium;2-(9H-phenanthro[1,2-b][1]benzofuran-9-id-10-yl)-4,5-bis(trideuteriomethyl)pyridine
CID 177109120
4-[4-tert-butyl-2-(trideuteriomethyl)phenyl]-2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine
CID 168843125
iridium;2-[8-phenyl-6-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]-4-propan-2-ylpyridine;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166577198
2-[7-(4-tert-butylphenyl)-3H-dibenzofuran-3-id-4-yl]-4-propan-2-ylpyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166575719
CID 176583983
CID 176583983
iridium;4-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[6-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]pyridine;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 171724070
CID 176823271
CID 176823271
CID 176823192
CID 176823192
6-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;5-tert-butyl-2-phenylpyridine;iridium
CID 169282640
4-tert-butyl-2-[7-(1-phenylethyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 162707564
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

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butyl-2-deuterio-6-propan-2-ylphenyl)-2-(2-tert-butyl-9H-phenanthro[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?
The IUPAC name of 4-(4-tert-butyl-2-deuterio-6-propan-2-ylphenyl)-2-(2-tert-butyl-9H-phenanthro[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane (CID 171723914) is 4-(4-tert-butyl-2-deuterio-6-propan-2-ylphenyl)-2-(2-tert-butyl-9H-phenanthro[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane.
What is the SMILES notation for 4-(4-tert-butyl-2-deuterio-6-propan-2-ylphenyl)-2-(2-tert-butyl-9H-phenanthro[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?
The canonical SMILES for 4-(4-tert-butyl-2-deuterio-6-propan-2-ylphenyl)-2-(2-tert-butyl-9H-phenanthro[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane is C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]c1cc(C(C)(C)C)cc(C(C)C)c1-c1cc(-c2[c-]ccc3c2oc2c3ccc3c4ccc(C(C)(C)C)cc4ccc32)ncc1C([2H])([2H])[2H].[Ir].
What is the InChIKey of 4-(4-tert-butyl-2-deuterio-6-propan-2-ylphenyl)-2-(2-tert-butyl-9H-phenanthro[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?
The InChIKey is PGGRIOHHWYIFDQ-QXJBAMPXSA-N. The full InChI is InChI=1S/C43H42NO.C14H16NSi.Ir/c1-25(2)37-22-29(43(7,8)9)15-18-32(37)38-23-39(44-24-26(38)3)36-12-10-11-33-35-20-19-31-30-17-14-28(42(4,5)6)21-27(30)13-16-34(31)40(35)45-41(33)36;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h10-11,13-25H,1-9H3;4-7,9-11H,1-3H3;/q2*-1;/i3D3,18D;;.
What are the key properties of 4-(4-tert-butyl-2-deuterio-6-propan-2-ylphenyl)-2-(2-tert-butyl-9H-phenanthro[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?
4-(4-tert-butyl-2-deuterio-6-propan-2-ylphenyl)-2-(2-tert-butyl-9H-phenanthro[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane has a molecular weight of 1011.43 g/mol, XLogP of 15.54, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butyl-2-deuterio-6-propan-2-ylphenyl)-2-(2-tert-butyl-9H-phenanthro[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane is sourced from PubChem (CID 171723914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).