iridium;4-[4-(2-methylpropyl)-2-pyridinyl]-7-phenyl-3H-dibenzothiophen-3-ide-1-carbonitrile;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane

C45H43IrN3SSi-2 — CID 166575866

IUPACiridium;4-[4-(2-methylpropyl)-2-pyridinyl]-7-phenyl-3H-dibenzothiophen-3-ide-1-carbonitrile;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane
SMILESCC(C)Cc1ccnc(-c2[c-]cc(C#N)c3c2sc2cc(-c4ccccc4)ccc23)c1.CC(C)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[Ir]
InChIInChI=1S/C28H21N2S.C17H22NSi.Ir/c1-18(2)14-19-12-13-30-25(15-19)23-10-9-22(17-29)27-24-11-8-21(16-26(24)31-28(23)27)20-6-4-3-5-7-20;1-13(2)15-11-16(14-9-7-6-8-10-14)18-12-17(15)19(3,4)5;/h3-9,11-13,15-16,18H,14H2,1-2H3;6-9,11-13H,1-5H3;/q2*-1;
InChIKeyRSSRXMALELTCNN-UHFFFAOYSA-N
MW878.23 g/mol
LogP11.87
Rot. Bonds7

About iridium;4-[4-(2-methylpropyl)-2-pyridinyl]-7-phenyl-3H-dibenzothiophen-3-ide-1-carbonitrile;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane

iridium;4-[4-(2-methylpropyl)-2-pyridinyl]-7-phenyl-3H-dibenzothiophen-3-ide-1-carbonitrile;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane (PubChem CID 166575866) has the molecular formula C45H43IrN3SSi-2 and a molecular weight of 878.23 g/mol. Its IUPAC name is iridium;4-[4-(2-methylpropyl)-2-pyridinyl]-7-phenyl-3H-dibenzothiophen-3-ide-1-carbonitrile;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane.

Molecular Properties

Compound Nameiridium;4-[4-(2-methylpropyl)-2-pyridinyl]-7-phenyl-3H-dibenzothiophen-3-ide-1-carbonitrile;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane
PubChem CID166575866
Molecular FormulaC45H43IrN3SSi-2
Molecular Weight878.23 g/mol
Exact Mass878.26
IUPAC Nameiridium;4-[4-(2-methylpropyl)-2-pyridinyl]-7-phenyl-3H-dibenzothiophen-3-ide-1-carbonitrile;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane
SMILESCC(C)Cc1ccnc(-c2[c-]cc(C#N)c3c2sc2cc(-c4ccccc4)ccc23)c1.CC(C)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[Ir]
InChIInChI=1S/C28H21N2S.C17H22NSi.Ir/c1-18(2)14-19-12-13-30-25(15-19)23-10-9-22(17-29)27-24-11-8-21(16-26(24)31-28(23)27)20-6-4-3-5-7-20;1-13(2)15-11-16(14-9-7-6-8-10-14)18-12-17(15)19(3,4)5;/h3-9,11-13,15-16,18H,14H2,1-2H3;6-9,11-13H,1-5H3;/q2*-1;
InChIKeyRSSRXMALELTCNN-UHFFFAOYSA-N
XLogP11.87
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.23
LogP ≤ 511.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-[7-(3,5-ditert-butylphenyl)-3H-dibenzothiophen-3-id-4-yl]-4-(2-methylpropyl)pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane
CID 166575653
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-(cyclopentylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;4-(2-methylpropyl)-2-(1-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine
CID 166576095
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
2-[7-(3,5-dimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]-4-methylpyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane
CID 166576238
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
iridium;5-methyl-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;4-(4-propan-2-yl-5-trimethylsilyl-2-pyridinyl)benzene-5-ide-1-carbonitrile
CID 171435922
4-(cyclopentylmethyl)-2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 166577052
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-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;[4-[6-[4-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]-7H-dibenzothiophen-7-id-3-yl]phenyl]-trimethylgermane;iridium
CID 166574833
2-[7-(3,5-dimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]-4-(3-methylbutan-2-yl)pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane
CID 166576224
4-[dideuterio(phenyl)methyl]-2-phenylpyridine;iridium;trimethyl-[6-(3-phenylbenzene-6-id-1-yl)-4-propan-2-yl-3-pyridinyl]silane
CID 177279270

Frequently Asked Questions

What is the IUPAC name of iridium;4-[4-(2-methylpropyl)-2-pyridinyl]-7-phenyl-3H-dibenzothiophen-3-ide-1-carbonitrile;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane?
The IUPAC name of iridium;4-[4-(2-methylpropyl)-2-pyridinyl]-7-phenyl-3H-dibenzothiophen-3-ide-1-carbonitrile;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane (CID 166575866) is iridium;4-[4-(2-methylpropyl)-2-pyridinyl]-7-phenyl-3H-dibenzothiophen-3-ide-1-carbonitrile;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane.
What is the SMILES notation for iridium;4-[4-(2-methylpropyl)-2-pyridinyl]-7-phenyl-3H-dibenzothiophen-3-ide-1-carbonitrile;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane?
The canonical SMILES for iridium;4-[4-(2-methylpropyl)-2-pyridinyl]-7-phenyl-3H-dibenzothiophen-3-ide-1-carbonitrile;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane is CC(C)Cc1ccnc(-c2[c-]cc(C#N)c3c2sc2cc(-c4ccccc4)ccc23)c1.CC(C)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[Ir].
What is the InChIKey of iridium;4-[4-(2-methylpropyl)-2-pyridinyl]-7-phenyl-3H-dibenzothiophen-3-ide-1-carbonitrile;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane?
The InChIKey is RSSRXMALELTCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N2S.C17H22NSi.Ir/c1-18(2)14-19-12-13-30-25(15-19)23-10-9-22(17-29)27-24-11-8-21(16-26(24)31-28(23)27)20-6-4-3-5-7-20;1-13(2)15-11-16(14-9-7-6-8-10-14)18-12-17(15)19(3,4)5;/h3-9,11-13,15-16,18H,14H2,1-2H3;6-9,11-13H,1-5H3;/q2*-1;.
What are the key properties of iridium;4-[4-(2-methylpropyl)-2-pyridinyl]-7-phenyl-3H-dibenzothiophen-3-ide-1-carbonitrile;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane?
iridium;4-[4-(2-methylpropyl)-2-pyridinyl]-7-phenyl-3H-dibenzothiophen-3-ide-1-carbonitrile;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane has a molecular weight of 878.23 g/mol, XLogP of 11.87, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;4-[4-(2-methylpropyl)-2-pyridinyl]-7-phenyl-3H-dibenzothiophen-3-ide-1-carbonitrile;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane is sourced from PubChem (CID 166575866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).