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

C52H53IrN3O-2 — CID 172522747

IUPAC2-(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
SMILES[2H]C([2H])(c1ccc(-c2ccnc(-c3[c-]cccc3)c2)cc1)C(C)(C)C.[2H]C([2H])(c1ccnc(-c2[c-]ccc3c2oc2c3ccc3ccc(C([2H])([2H])C(C)(C)C)nc32)c1)C(C)(C)C.[Ir]
InChIInChI=1S/C30H31N2O.C22H22N.Ir/c1-29(2,3)17-19-14-15-31-25(16-19)24-9-7-8-22-23-13-11-20-10-12-21(18-30(4,5)6)32-26(20)28(23)33-27(22)24;1-22(2,3)16-17-9-11-18(12-10-17)20-13-14-23-21(15-20)19-7-5-4-6-8-19;/h7-8,10-16H,17-18H2,1-6H3;4-7,9-15H,16H2,1-3H3;/q2*-1;/i17D2,18D2;16D2;
InChIKeyMLTBORQZBXKEFM-KDCRNFOWSA-N
MW934.27 g/mol
LogP13.98
Rot. Bonds6

About 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

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 (PubChem CID 172522747) has the molecular formula C52H53IrN3O-2 and a molecular weight of 934.27 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID172522747
Molecular FormulaC52H53IrN3O-2
Molecular Weight934.27 g/mol
Exact Mass934.42
IUPAC Name2-(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
SMILES[2H]C([2H])(c1ccc(-c2ccnc(-c3[c-]cccc3)c2)cc1)C(C)(C)C.[2H]C([2H])(c1ccnc(-c2[c-]ccc3c2oc2c3ccc3ccc(C([2H])([2H])C(C)(C)C)nc32)c1)C(C)(C)C.[Ir]
InChIInChI=1S/C30H31N2O.C22H22N.Ir/c1-29(2,3)17-19-14-15-31-25(16-19)24-9-7-8-22-23-13-11-20-10-12-21(18-30(4,5)6)32-26(20)28(23)33-27(22)24;1-22(2,3)16-17-9-11-18(12-10-17)20-13-14-23-21(15-20)19-7-5-4-6-8-19;/h7-8,10-16H,17-18H2,1-6H3;4-7,9-15H,16H2,1-3H3;/q2*-1;/i17D2,18D2;16D2;
InChIKeyMLTBORQZBXKEFM-KDCRNFOWSA-N
XLogP13.98
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500934.27
LogP ≤ 513.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;2-(trideuteriomethyl)-10-[5-(trideuteriomethyl)-2-pyridinyl]-9H-[1]benzofuro[3,2-h]quinolin-9-ide
CID 172522995
4-[4-(2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;2-methyl-10-[4-(2-methylpropyl)-2-pyridinyl]-9H-[1]benzofuro[3,2-h]quinolin-9-ide
CID 172522717
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
10-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-3-(trideuteriomethyl)-9H-[1]benzofuro[3,2-h]quinolin-9-ide;iridium;2-phenyl-5-(trideuteriomethyl)pyridine
CID 172522931
4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;3-(trideuteriomethyl)-10-[5-(trideuteriomethyl)-2-pyridinyl]-9H-[1]benzofuro[3,2-h]isoquinolin-9-ide
CID 172522504
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
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-(8-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166578223
4-[4-(2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;3-methyl-10-pyridin-2-yl-9H-[1]benzofuro[2,3-f]quinolin-9-ide
CID 172522494
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
CID 166044021
CID 166044021

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C([2H])(c1ccc(-c2ccnc(-c3[c-]cccc3)c2)cc1)C(C)(C)C.[2H]C([2H])(c1ccnc(-c2[c-]ccc3c2oc2c3ccc3ccc(C([2H])([2H])C(C)(C)C)nc32)c1)C(C)(C)C.[Ir].
What is the InChIKey of 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?
The InChIKey is MLTBORQZBXKEFM-KDCRNFOWSA-N. The full InChI is InChI=1S/C30H31N2O.C22H22N.Ir/c1-29(2,3)17-19-14-15-31-25(16-19)24-9-7-8-22-23-13-11-20-10-12-21(18-30(4,5)6)32-26(20)28(23)33-27(22)24;1-22(2,3)16-17-9-11-18(12-10-17)20-13-14-23-21(15-20)19-7-5-4-6-8-19;/h7-8,10-16H,17-18H2,1-6H3;4-7,9-15H,16H2,1-3H3;/q2*-1;/i17D2,18D2;16D2;.
What are the key properties of 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?
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 has a molecular weight of 934.27 g/mol, XLogP of 13.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172522747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).