4-(cyclopentylmethyl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;[4-(2-deuteriopropan-2-yl)-6-[4-(dideuteriomethyl)-3-phenylbenzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium

C53H52IrN2OSi-2 — CID 171436033

IUPAC4-(cyclopentylmethyl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;[4-(2-deuteriopropan-2-yl)-6-[4-(dideuteriomethyl)-3-phenylbenzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium
SMILES[2H]C([2H])c1c[c-]c(-c2cc(C([2H])(C)C)c([Si](C)(C)C)cn2)cc1-c1ccccc1.[Ir].[c-]1ccc2c(oc3cc(-c4ccccc4)ccc32)c1-c1cc(CC2CCCC2)ccn1
InChIInChI=1S/C29H24NO.C24H28NSi.Ir/c1-2-9-22(10-3-1)23-13-14-24-25-11-6-12-26(29(25)31-28(24)19-23)27-18-21(15-16-30-27)17-20-7-4-5-8-20;1-17(2)21-15-23(25-16-24(21)26(4,5)6)20-13-12-18(3)22(14-20)19-10-8-7-9-11-19;/h1-3,6,9-11,13-16,18-20H,4-5,7-8,17H2;7-12,14-17H,1-6H3;/q2*-1;/i;3D2,17D;
InChIKeyWMKDPCSVGHIDMA-VWIHIIMDSA-N
MW956.33 g/mol
LogP14.04
Rot. Bonds9

About 4-(cyclopentylmethyl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;[4-(2-deuteriopropan-2-yl)-6-[4-(dideuteriomethyl)-3-phenylbenzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium

4-(cyclopentylmethyl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;[4-(2-deuteriopropan-2-yl)-6-[4-(dideuteriomethyl)-3-phenylbenzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium (PubChem CID 171436033) has the molecular formula C53H52IrN2OSi-2 and a molecular weight of 956.33 g/mol. Its IUPAC name is 4-(cyclopentylmethyl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;[4-(2-deuteriopropan-2-yl)-6-[4-(dideuteriomethyl)-3-phenylbenzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium.

Molecular Properties

Compound Name4-(cyclopentylmethyl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;[4-(2-deuteriopropan-2-yl)-6-[4-(dideuteriomethyl)-3-phenylbenzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium
PubChem CID171436033
Molecular FormulaC53H52IrN2OSi-2
Molecular Weight956.33 g/mol
Exact Mass956.37
IUPAC Name4-(cyclopentylmethyl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;[4-(2-deuteriopropan-2-yl)-6-[4-(dideuteriomethyl)-3-phenylbenzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium
SMILES[2H]C([2H])c1c[c-]c(-c2cc(C([2H])(C)C)c([Si](C)(C)C)cn2)cc1-c1ccccc1.[Ir].[c-]1ccc2c(oc3cc(-c4ccccc4)ccc32)c1-c1cc(CC2CCCC2)ccn1
InChIInChI=1S/C29H24NO.C24H28NSi.Ir/c1-2-9-22(10-3-1)23-13-14-24-25-11-6-12-26(29(25)31-28(24)19-23)27-18-21(15-16-30-27)17-20-7-4-5-8-20;1-17(2)21-15-23(25-16-24(21)26(4,5)6)20-13-12-18(3)22(14-20)19-10-8-7-9-11-19;/h1-3,6,9-11,13-16,18-20H,4-5,7-8,17H2;7-12,14-17H,1-6H3;/q2*-1;/i;3D2,17D;
InChIKeyWMKDPCSVGHIDMA-VWIHIIMDSA-N
XLogP14.04
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500956.33
LogP ≤ 514.04
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-[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
[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-(cyclohexylmethyl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane
CID 166577406
4-(1-deuteriocyclohexyl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 166576326
[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
[4-(2-deuteriopropan-2-yl)-6-[4-(dideuteriomethyl)-3-phenylbenzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;2-(9-phenyl-3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine
CID 166574492
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-(cyclohexylmethyl)-2-(8-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;[4-(1-deuteriocyclopentyl)-6-(3,4-diphenylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium
CID 166574963
4-[cyclopentyl(dideuterio)methyl]-2-(3H-dibenzofuran-3-id-2-yl)pyridine;[6-[7-(1-deuterio-1-phenylethyl)-3H-dibenzofuran-3-id-4-yl]-4-(2-deuteriopropan-2-yl)-3-pyridinyl]-trimethylsilane;iridium
CID 162707946
iridium;4-pentan-3-yl-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;trimethyl-[6-(4-methyl-3-phenylbenzene-6-id-1-yl)-4-propan-2-yl-3-pyridinyl]silane
CID 166575463
[4-(cyclohexylmethyl)-6-(3-methyl-4-phenylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;4-methyl-5-phenyl-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine
CID 166575144
4-(2,2-dimethylpropyl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-[6-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane
CID 166574728

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopentylmethyl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;[4-(2-deuteriopropan-2-yl)-6-[4-(dideuteriomethyl)-3-phenylbenzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium?
The IUPAC name of 4-(cyclopentylmethyl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;[4-(2-deuteriopropan-2-yl)-6-[4-(dideuteriomethyl)-3-phenylbenzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium (CID 171436033) is 4-(cyclopentylmethyl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;[4-(2-deuteriopropan-2-yl)-6-[4-(dideuteriomethyl)-3-phenylbenzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium.
What is the SMILES notation for 4-(cyclopentylmethyl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;[4-(2-deuteriopropan-2-yl)-6-[4-(dideuteriomethyl)-3-phenylbenzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium?
The canonical SMILES for 4-(cyclopentylmethyl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;[4-(2-deuteriopropan-2-yl)-6-[4-(dideuteriomethyl)-3-phenylbenzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium is [2H]C([2H])c1c[c-]c(-c2cc(C([2H])(C)C)c([Si](C)(C)C)cn2)cc1-c1ccccc1.[Ir].[c-]1ccc2c(oc3cc(-c4ccccc4)ccc32)c1-c1cc(CC2CCCC2)ccn1.
What is the InChIKey of 4-(cyclopentylmethyl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;[4-(2-deuteriopropan-2-yl)-6-[4-(dideuteriomethyl)-3-phenylbenzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium?
The InChIKey is WMKDPCSVGHIDMA-VWIHIIMDSA-N. The full InChI is InChI=1S/C29H24NO.C24H28NSi.Ir/c1-2-9-22(10-3-1)23-13-14-24-25-11-6-12-26(29(25)31-28(24)19-23)27-18-21(15-16-30-27)17-20-7-4-5-8-20;1-17(2)21-15-23(25-16-24(21)26(4,5)6)20-13-12-18(3)22(14-20)19-10-8-7-9-11-19;/h1-3,6,9-11,13-16,18-20H,4-5,7-8,17H2;7-12,14-17H,1-6H3;/q2*-1;/i;3D2,17D;.
What are the key properties of 4-(cyclopentylmethyl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;[4-(2-deuteriopropan-2-yl)-6-[4-(dideuteriomethyl)-3-phenylbenzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium?
4-(cyclopentylmethyl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;[4-(2-deuteriopropan-2-yl)-6-[4-(dideuteriomethyl)-3-phenylbenzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium has a molecular weight of 956.33 g/mol, XLogP of 14.04, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopentylmethyl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;[4-(2-deuteriopropan-2-yl)-6-[4-(dideuteriomethyl)-3-phenylbenzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium is sourced from PubChem (CID 171436033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).