4-(cyclopentylmethyl)-2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane

C47H48IrN2SSi-2 — CID 166577052

IUPAC4-(cyclopentylmethyl)-2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
SMILESCC(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[Ir].[c-]1ccc2c(sc3ccc(-c4ccccc4)cc32)c1-c1cc(CC2CCCC2)ccn1
InChIInChI=1S/C29H24NS.C18H24NSi.Ir/c1-2-9-22(10-3-1)23-13-14-28-26(19-23)24-11-6-12-25(29(24)31-28)27-18-21(15-16-30-27)17-20-7-4-5-8-20;1-14(2)11-16-12-17(15-9-7-6-8-10-15)19-13-18(16)20(3,4)5;/h1-3,6,9-11,13-16,18-20H,4-5,7-8,17H2;6-9,12-14H,11H2,1-5H3;/q2*-1;
InChIKeySPYOPRFXSGUPGE-UHFFFAOYSA-N
MW893.28 g/mol
LogP12.61
Rot. Bonds8

About 4-(cyclopentylmethyl)-2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane

4-(cyclopentylmethyl)-2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane (PubChem CID 166577052) has the molecular formula C47H48IrN2SSi-2 and a molecular weight of 893.28 g/mol. Its IUPAC name is 4-(cyclopentylmethyl)-2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane.

Molecular Properties

Compound Name4-(cyclopentylmethyl)-2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
PubChem CID166577052
Molecular FormulaC47H48IrN2SSi-2
Molecular Weight893.28 g/mol
Exact Mass893.29
IUPAC Name4-(cyclopentylmethyl)-2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
SMILESCC(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[Ir].[c-]1ccc2c(sc3ccc(-c4ccccc4)cc32)c1-c1cc(CC2CCCC2)ccn1
InChIInChI=1S/C29H24NS.C18H24NSi.Ir/c1-2-9-22(10-3-1)23-13-14-28-26(19-23)24-11-6-12-25(29(24)31-28)27-18-21(15-16-30-27)17-20-7-4-5-8-20;1-14(2)11-16-12-17(15-9-7-6-8-10-15)19-13-18(16)20(3,4)5;/h1-3,6,9-11,13-16,18-20H,4-5,7-8,17H2;6-9,12-14H,11H2,1-5H3;/q2*-1;
InChIKeySPYOPRFXSGUPGE-UHFFFAOYSA-N
XLogP12.61
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.28
LogP ≤ 512.61
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-(cyclopentylmethyl)-2-[7-(3-phenylphenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 166578209
[4-(cyclopentylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-(1-phenylethyl)pyridine
CID 166576345
4-(cyclohexylmethyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane
CID 166578567
4-(cyclohexylmethyl)-2-[8-(3-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane
CID 166576006
4-(cyclopentylmethyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane
CID 166574110
4-(cyclopentylmethyl)-2-(9-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane
CID 166577101
4-[cyclopentyl(dideuterio)methyl]-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 166578358
4-(cyclohexylmethyl)-2-(6-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane
CID 166574339
[4-(cyclopentylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;4-(2-methylpropyl)-2-(1-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine
CID 166576095
4-(cyclohexylmethyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane
CID 166576463
iridium;4-methyl-2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane
CID 166573854
4-(cyclohexylmethyl)-2-[7-(2,4,6-trimethylphenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 166573573

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopentylmethyl)-2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane?
The IUPAC name of 4-(cyclopentylmethyl)-2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane (CID 166577052) is 4-(cyclopentylmethyl)-2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane.
What is the SMILES notation for 4-(cyclopentylmethyl)-2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane?
The canonical SMILES for 4-(cyclopentylmethyl)-2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane is CC(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[Ir].[c-]1ccc2c(sc3ccc(-c4ccccc4)cc32)c1-c1cc(CC2CCCC2)ccn1.
What is the InChIKey of 4-(cyclopentylmethyl)-2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane?
The InChIKey is SPYOPRFXSGUPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24NS.C18H24NSi.Ir/c1-2-9-22(10-3-1)23-13-14-28-26(19-23)24-11-6-12-25(29(24)31-28)27-18-21(15-16-30-27)17-20-7-4-5-8-20;1-14(2)11-16-12-17(15-9-7-6-8-10-15)19-13-18(16)20(3,4)5;/h1-3,6,9-11,13-16,18-20H,4-5,7-8,17H2;6-9,12-14H,11H2,1-5H3;/q2*-1;.
What are the key properties of 4-(cyclopentylmethyl)-2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane?
4-(cyclopentylmethyl)-2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane has a molecular weight of 893.28 g/mol, XLogP of 12.61, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopentylmethyl)-2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane is sourced from PubChem (CID 166577052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).