4-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;[dideuterio-[2-[6-(3-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]-4-pyridinyl]methyl]-trimethylsilane;iridium

C49H46IrN2OSi-2 — CID 168731010

IUPAC4-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;[dideuterio-[2-[6-(3-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]-4-pyridinyl]methyl]-trimethylsilane;iridium
SMILES[2H]C([2H])(c1ccnc(-c2[c-]ccc3c2oc2c(-c4cccc(-c5ccccc5)c4)cccc23)c1)[Si](C)(C)C.[2H]C([2H])(c1ccnc(-c2[c-]cccc2)c1)C(C)(C)C.[Ir]
InChIInChI=1S/C33H28NOSi.C16H18N.Ir/c1-36(2,3)22-23-18-19-34-31(20-23)30-17-9-16-29-28-15-8-14-27(32(28)35-33(29)30)26-13-7-12-25(21-26)24-10-5-4-6-11-24;1-16(2,3)12-13-9-10-17-15(11-13)14-7-5-4-6-8-14;/h4-16,18-21H,22H2,1-3H3;4-7,9-11H,12H2,1-3H3;/q2*-1;/i22D2;12D2;
InChIKeyBBAZVCOVNOLBJJ-JUQAEZJRSA-N
MW903.25 g/mol
LogP13.34
Rot. Bonds7

About 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;[dideuterio-[2-[6-(3-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]-4-pyridinyl]methyl]-trimethylsilane;iridium

4-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;[dideuterio-[2-[6-(3-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]-4-pyridinyl]methyl]-trimethylsilane;iridium (PubChem CID 168731010) has the molecular formula C49H46IrN2OSi-2 and a molecular weight of 903.25 g/mol. Its IUPAC name is 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;[dideuterio-[2-[6-(3-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]-4-pyridinyl]methyl]-trimethylsilane;iridium.

Molecular Properties

Compound Name4-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;[dideuterio-[2-[6-(3-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]-4-pyridinyl]methyl]-trimethylsilane;iridium
PubChem CID168731010
Molecular FormulaC49H46IrN2OSi-2
Molecular Weight903.25 g/mol
Exact Mass903.33
IUPAC Name4-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;[dideuterio-[2-[6-(3-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]-4-pyridinyl]methyl]-trimethylsilane;iridium
SMILES[2H]C([2H])(c1ccnc(-c2[c-]ccc3c2oc2c(-c4cccc(-c5ccccc5)c4)cccc23)c1)[Si](C)(C)C.[2H]C([2H])(c1ccnc(-c2[c-]cccc2)c1)C(C)(C)C.[Ir]
InChIInChI=1S/C33H28NOSi.C16H18N.Ir/c1-36(2,3)22-23-18-19-34-31(20-23)30-17-9-16-29-28-15-8-14-27(32(28)35-33(29)30)26-13-7-12-25(21-26)24-10-5-4-6-11-24;1-16(2,3)12-13-9-10-17-15(11-13)14-7-5-4-6-8-14;/h4-16,18-21H,22H2,1-3H3;4-7,9-11H,12H2,1-3H3;/q2*-1;/i22D2;12D2;
InChIKeyBBAZVCOVNOLBJJ-JUQAEZJRSA-N
XLogP13.34
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.25
LogP ≤ 513.34
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'}

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Related Compounds

4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(8-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166578223
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole;iridium
CID 170546330
2-(1,1-dideuterio-2,2-dimethylpropyl)-10-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-9H-[1]benzofuro[3,2-h]quinolin-9-ide;4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium
CID 172522747
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(2,3-dimethyl-8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)pyridine;iridium;2-phenylpyridine
CID 168829462
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(2-methyl-8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)pyridine;iridium;2-phenylpyridine
CID 168829804
4-[cyclopentyl(dideuterio)methyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium
CID 155611088
CID 162777253
CID 162777253
iridium;2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;2-phenyl-4-propan-2-ylpyridine
CID 164797671
4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;10-pyridin-2-yl-9H-[1]benzofuro[3,2-h]quinolin-9-ide
CID 172522673
4-[cyclopentyl(dideuterio)methyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 166577438
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(7-phenyldibenzofuran-4-yl)pyridine
CID 162707718
8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenyl-4,5-bis(trideuteriomethyl)pyridine
CID 169281762

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;[dideuterio-[2-[6-(3-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]-4-pyridinyl]methyl]-trimethylsilane;iridium?
The IUPAC name of 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;[dideuterio-[2-[6-(3-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]-4-pyridinyl]methyl]-trimethylsilane;iridium (CID 168731010) is 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;[dideuterio-[2-[6-(3-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]-4-pyridinyl]methyl]-trimethylsilane;iridium.
What is the SMILES notation for 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;[dideuterio-[2-[6-(3-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]-4-pyridinyl]methyl]-trimethylsilane;iridium?
The canonical SMILES for 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;[dideuterio-[2-[6-(3-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]-4-pyridinyl]methyl]-trimethylsilane;iridium is [2H]C([2H])(c1ccnc(-c2[c-]ccc3c2oc2c(-c4cccc(-c5ccccc5)c4)cccc23)c1)[Si](C)(C)C.[2H]C([2H])(c1ccnc(-c2[c-]cccc2)c1)C(C)(C)C.[Ir].
What is the InChIKey of 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;[dideuterio-[2-[6-(3-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]-4-pyridinyl]methyl]-trimethylsilane;iridium?
The InChIKey is BBAZVCOVNOLBJJ-JUQAEZJRSA-N. The full InChI is InChI=1S/C33H28NOSi.C16H18N.Ir/c1-36(2,3)22-23-18-19-34-31(20-23)30-17-9-16-29-28-15-8-14-27(32(28)35-33(29)30)26-13-7-12-25(21-26)24-10-5-4-6-11-24;1-16(2,3)12-13-9-10-17-15(11-13)14-7-5-4-6-8-14;/h4-16,18-21H,22H2,1-3H3;4-7,9-11H,12H2,1-3H3;/q2*-1;/i22D2;12D2;.
What are the key properties of 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;[dideuterio-[2-[6-(3-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]-4-pyridinyl]methyl]-trimethylsilane;iridium?
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;[dideuterio-[2-[6-(3-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]-4-pyridinyl]methyl]-trimethylsilane;iridium has a molecular weight of 903.25 g/mol, XLogP of 13.34, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;[dideuterio-[2-[6-(3-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]-4-pyridinyl]methyl]-trimethylsilane;iridium is sourced from PubChem (CID 168731010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).