iridium;3-[7-(2,3,4-trifluorophenyl)-3H-dibenzofuran-3-id-4-yl]isoquinoline;trimethyl-(6-phenyl-3-pyridinyl)silane

C41H29F3IrN2OSi-2 — CID 166576562

IUPACiridium;3-[7-(2,3,4-trifluorophenyl)-3H-dibenzofuran-3-id-4-yl]isoquinoline;trimethyl-(6-phenyl-3-pyridinyl)silane
SMILESC[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.Fc1ccc(-c2ccc3c(c2)oc2c(-c4cc5ccccc5cn4)[c-]ccc23)c(F)c1F.[Ir]
InChIInChI=1S/C27H13F3NO.C14H16NSi.Ir/c28-22-11-10-18(25(29)26(22)30)16-8-9-19-20-6-3-7-21(27(20)32-24(19)13-16)23-12-15-4-1-2-5-17(15)14-31-23;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h1-6,8-14H;4-7,9-11H,1-3H3;/q2*-1;
InChIKeyLIWRNVLCLNTIOK-UHFFFAOYSA-N
MW842.99 g/mol
LogP10.78
Rot. Bonds4

About iridium;3-[7-(2,3,4-trifluorophenyl)-3H-dibenzofuran-3-id-4-yl]isoquinoline;trimethyl-(6-phenyl-3-pyridinyl)silane

iridium;3-[7-(2,3,4-trifluorophenyl)-3H-dibenzofuran-3-id-4-yl]isoquinoline;trimethyl-(6-phenyl-3-pyridinyl)silane (PubChem CID 166576562) has the molecular formula C41H29F3IrN2OSi-2 and a molecular weight of 842.99 g/mol. Its IUPAC name is iridium;3-[7-(2,3,4-trifluorophenyl)-3H-dibenzofuran-3-id-4-yl]isoquinoline;trimethyl-(6-phenyl-3-pyridinyl)silane.

Molecular Properties

Compound Nameiridium;3-[7-(2,3,4-trifluorophenyl)-3H-dibenzofuran-3-id-4-yl]isoquinoline;trimethyl-(6-phenyl-3-pyridinyl)silane
PubChem CID166576562
Molecular FormulaC41H29F3IrN2OSi-2
Molecular Weight842.99 g/mol
Exact Mass843.16
IUPAC Nameiridium;3-[7-(2,3,4-trifluorophenyl)-3H-dibenzofuran-3-id-4-yl]isoquinoline;trimethyl-(6-phenyl-3-pyridinyl)silane
SMILESC[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.Fc1ccc(-c2ccc3c(c2)oc2c(-c4cc5ccccc5cn4)[c-]ccc23)c(F)c1F.[Ir]
InChIInChI=1S/C27H13F3NO.C14H16NSi.Ir/c28-22-11-10-18(25(29)26(22)30)16-8-9-19-20-6-3-7-21(27(20)32-24(19)13-16)23-12-15-4-1-2-5-17(15)14-31-23;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h1-6,8-14H;4-7,9-11H,1-3H3;/q2*-1;
InChIKeyLIWRNVLCLNTIOK-UHFFFAOYSA-N
XLogP10.78
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.99
LogP ≤ 510.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

iridium;3-(7-phenyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane
CID 166575511
[4-[3-fluoro-6-(4-propan-2-yl-2-pyridinyl)-7H-dibenzofuran-7-id-4-yl]phenyl]-trimethylsilane;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 164832358
iridium;5-methyl-2-phenylpyridine;trimethyl-[6-(5-methyl-2-pyridinyl)-7H-dibenzofuran-7-id-3-yl]silane
CID 155608840
2-[8-(4-fluoronaphthalen-1-yl)-3H-dibenzofuran-3-id-4-yl]-1-naphthalen-1-ylbenzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 156660669
2-[7-(4-tert-butylphenyl)-3H-dibenzofuran-3-id-4-yl]-4-propan-2-ylpyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166575719
2-[7-(3,5-dimethylphenyl)-3H-dibenzofuran-3-id-4-yl]-4-pentan-3-ylpyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166575248
iridium;4-methyl-5-phenyl-2-(8-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166578810
2-(7-benzyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 162708739
2-(7-fluoro-8-phenyl-3H-dibenzofuran-3-id-4-yl)-1-(4-phenylphenyl)benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 156658615
iridium;2-[7-(1-phenylethyl)-3H-dibenzofuran-3-id-4-yl]pyridine;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 162707539
4-benzyl-2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 162708620
6-[1-(2,5-diphenylphenyl)-7-fluorobenzimidazol-2-yl]-7H-[1]benzofuro[3,2-c]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 156671114

Frequently Asked Questions

What is the IUPAC name of iridium;3-[7-(2,3,4-trifluorophenyl)-3H-dibenzofuran-3-id-4-yl]isoquinoline;trimethyl-(6-phenyl-3-pyridinyl)silane?
The IUPAC name of iridium;3-[7-(2,3,4-trifluorophenyl)-3H-dibenzofuran-3-id-4-yl]isoquinoline;trimethyl-(6-phenyl-3-pyridinyl)silane (CID 166576562) is iridium;3-[7-(2,3,4-trifluorophenyl)-3H-dibenzofuran-3-id-4-yl]isoquinoline;trimethyl-(6-phenyl-3-pyridinyl)silane.
What is the SMILES notation for iridium;3-[7-(2,3,4-trifluorophenyl)-3H-dibenzofuran-3-id-4-yl]isoquinoline;trimethyl-(6-phenyl-3-pyridinyl)silane?
The canonical SMILES for iridium;3-[7-(2,3,4-trifluorophenyl)-3H-dibenzofuran-3-id-4-yl]isoquinoline;trimethyl-(6-phenyl-3-pyridinyl)silane is C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.Fc1ccc(-c2ccc3c(c2)oc2c(-c4cc5ccccc5cn4)[c-]ccc23)c(F)c1F.[Ir].
What is the InChIKey of iridium;3-[7-(2,3,4-trifluorophenyl)-3H-dibenzofuran-3-id-4-yl]isoquinoline;trimethyl-(6-phenyl-3-pyridinyl)silane?
The InChIKey is LIWRNVLCLNTIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H13F3NO.C14H16NSi.Ir/c28-22-11-10-18(25(29)26(22)30)16-8-9-19-20-6-3-7-21(27(20)32-24(19)13-16)23-12-15-4-1-2-5-17(15)14-31-23;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h1-6,8-14H;4-7,9-11H,1-3H3;/q2*-1;.
What are the key properties of iridium;3-[7-(2,3,4-trifluorophenyl)-3H-dibenzofuran-3-id-4-yl]isoquinoline;trimethyl-(6-phenyl-3-pyridinyl)silane?
iridium;3-[7-(2,3,4-trifluorophenyl)-3H-dibenzofuran-3-id-4-yl]isoquinoline;trimethyl-(6-phenyl-3-pyridinyl)silane has a molecular weight of 842.99 g/mol, XLogP of 10.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;3-[7-(2,3,4-trifluorophenyl)-3H-dibenzofuran-3-id-4-yl]isoquinoline;trimethyl-(6-phenyl-3-pyridinyl)silane is sourced from PubChem (CID 166576562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).