iridium;4-pentan-3-yl-2-(9-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;trimethyl-(6-phenyl-3-pyridinyl)silane

C42H40IrN2SSi-2 — CID 166578730

IUPACiridium;4-pentan-3-yl-2-(9-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;trimethyl-(6-phenyl-3-pyridinyl)silane
SMILESCCC(CC)c1ccnc(-c2[c-]ccc3c2sc2cccc(-c4ccccc4)c23)c1.C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[Ir]
InChIInChI=1S/C28H24NS.C14H16NSi.Ir/c1-3-19(4-2)21-16-17-29-25(18-21)23-13-8-14-24-27-22(20-10-6-5-7-11-20)12-9-15-26(27)30-28(23)24;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h5-12,14-19H,3-4H2,1-2H3;4-7,9-11H,1-3H3;/q2*-1;
InChIKeyLMYWFAWLBCDVSZ-UHFFFAOYSA-N
MW825.17 g/mol
LogP11.58
Rot. Bonds7

About iridium;4-pentan-3-yl-2-(9-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;trimethyl-(6-phenyl-3-pyridinyl)silane

iridium;4-pentan-3-yl-2-(9-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;trimethyl-(6-phenyl-3-pyridinyl)silane (PubChem CID 166578730) has the molecular formula C42H40IrN2SSi-2 and a molecular weight of 825.17 g/mol. Its IUPAC name is iridium;4-pentan-3-yl-2-(9-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;trimethyl-(6-phenyl-3-pyridinyl)silane.

Molecular Properties

Compound Nameiridium;4-pentan-3-yl-2-(9-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;trimethyl-(6-phenyl-3-pyridinyl)silane
PubChem CID166578730
Molecular FormulaC42H40IrN2SSi-2
Molecular Weight825.17 g/mol
Exact Mass825.23
IUPAC Nameiridium;4-pentan-3-yl-2-(9-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;trimethyl-(6-phenyl-3-pyridinyl)silane
SMILESCCC(CC)c1ccnc(-c2[c-]ccc3c2sc2cccc(-c4ccccc4)c23)c1.C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[Ir]
InChIInChI=1S/C28H24NS.C14H16NSi.Ir/c1-3-19(4-2)21-16-17-29-25(18-21)23-13-8-14-24-27-22(20-10-6-5-7-11-20)12-9-15-26(27)30-28(23)24;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h5-12,14-19H,3-4H2,1-2H3;4-7,9-11H,1-3H3;/q2*-1;
InChIKeyLMYWFAWLBCDVSZ-UHFFFAOYSA-N
XLogP11.58
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.17
LogP ≤ 511.58
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

iridium;4-pentan-3-yl-2-(9-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 166577742
2-[7-(3,5-dimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]-4-pentan-3-ylpyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166578600
iridium;trimethyl-(6-phenyl-3-pyridinyl)silane;trimethyl-[6-(4-propan-2-yl-2-pyridinyl)-7H-dibenzothiophen-7-id-3-yl]silane
CID 164832449
iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166576410
iridium;2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166575790
iridium;trimethyl-[3-phenyl-6-(4-propan-2-yl-2-pyridinyl)-7H-dibenzothiophen-7-id-4-yl]germane;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 164832333
4-(1,1-dideuterio-2,2,2-trifluoroethyl)-2-(6-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 165171017
[4-[6-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-7H-dibenzothiophen-7-id-3-yl]phenyl]-trimethylsilane;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166576827
4-pentan-3-yl-2-(9-phenyldibenzothiophen-4-yl)pyridine
CID 166574444
2-(9-fluoro-3H-dibenzothiophen-3-id-4-yl)-4-(2,4,6-trimethylphenyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 164711681
4-tert-butyl-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166576059
iridium;4-pentan-3-yl-2-(9-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane
CID 166577812

Frequently Asked Questions

What is the IUPAC name of iridium;4-pentan-3-yl-2-(9-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;trimethyl-(6-phenyl-3-pyridinyl)silane?
The IUPAC name of iridium;4-pentan-3-yl-2-(9-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;trimethyl-(6-phenyl-3-pyridinyl)silane (CID 166578730) is iridium;4-pentan-3-yl-2-(9-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;trimethyl-(6-phenyl-3-pyridinyl)silane.
What is the SMILES notation for iridium;4-pentan-3-yl-2-(9-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;trimethyl-(6-phenyl-3-pyridinyl)silane?
The canonical SMILES for iridium;4-pentan-3-yl-2-(9-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;trimethyl-(6-phenyl-3-pyridinyl)silane is CCC(CC)c1ccnc(-c2[c-]ccc3c2sc2cccc(-c4ccccc4)c23)c1.C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[Ir].
What is the InChIKey of iridium;4-pentan-3-yl-2-(9-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;trimethyl-(6-phenyl-3-pyridinyl)silane?
The InChIKey is LMYWFAWLBCDVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24NS.C14H16NSi.Ir/c1-3-19(4-2)21-16-17-29-25(18-21)23-13-8-14-24-27-22(20-10-6-5-7-11-20)12-9-15-26(27)30-28(23)24;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h5-12,14-19H,3-4H2,1-2H3;4-7,9-11H,1-3H3;/q2*-1;.
What are the key properties of iridium;4-pentan-3-yl-2-(9-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;trimethyl-(6-phenyl-3-pyridinyl)silane?
iridium;4-pentan-3-yl-2-(9-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;trimethyl-(6-phenyl-3-pyridinyl)silane has a molecular weight of 825.17 g/mol, XLogP of 11.58, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;4-pentan-3-yl-2-(9-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;trimethyl-(6-phenyl-3-pyridinyl)silane is sourced from PubChem (CID 166578730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).