4-[3-[1-deuterio-1-(4-phenylphenyl)ethyl]benzene-6-id-1-yl]-3H-dibenzofuran-3-ide;iridium(3+);trimethyl-(6-phenyl-3-pyridinyl)silane

C46H38IrNOSi — CID 162708820

IUPAC4-[3-[1-deuterio-1-(4-phenylphenyl)ethyl]benzene-6-id-1-yl]-3H-dibenzofuran-3-ide;iridium(3+);trimethyl-(6-phenyl-3-pyridinyl)silane
SMILESC[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C(C)(c1ccc(-c2ccccc2)cc1)c1cc[c-]c(-c2[c-]ccc3c2oc2ccccc23)c1.[Ir+3]
InChIInChI=1S/C32H22O.C14H16NSi.Ir/c1-22(23-17-19-25(20-18-23)24-9-3-2-4-10-24)26-11-7-12-27(21-26)28-14-8-15-30-29-13-5-6-16-31(29)33-32(28)30;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h2-11,13,15-22H,1H3;4-7,9-11H,1-3H3;/q-2;-1;+3/i22D;;
InChIKeySUXGHTPMCKYYLB-HNPGGMQSSA-N
MW842.13 g/mol
LogP11.76
Rot. Bonds6

About 4-[3-[1-deuterio-1-(4-phenylphenyl)ethyl]benzene-6-id-1-yl]-3H-dibenzofuran-3-ide;iridium(3+);trimethyl-(6-phenyl-3-pyridinyl)silane

4-[3-[1-deuterio-1-(4-phenylphenyl)ethyl]benzene-6-id-1-yl]-3H-dibenzofuran-3-ide;iridium(3+);trimethyl-(6-phenyl-3-pyridinyl)silane (PubChem CID 162708820) has the molecular formula C46H38IrNOSi and a molecular weight of 842.13 g/mol. Its IUPAC name is 4-[3-[1-deuterio-1-(4-phenylphenyl)ethyl]benzene-6-id-1-yl]-3H-dibenzofuran-3-ide;iridium(3+);trimethyl-(6-phenyl-3-pyridinyl)silane.

Molecular Properties

Compound Name4-[3-[1-deuterio-1-(4-phenylphenyl)ethyl]benzene-6-id-1-yl]-3H-dibenzofuran-3-ide;iridium(3+);trimethyl-(6-phenyl-3-pyridinyl)silane
PubChem CID162708820
Molecular FormulaC46H38IrNOSi
Molecular Weight842.13 g/mol
Exact Mass842.24
IUPAC Name4-[3-[1-deuterio-1-(4-phenylphenyl)ethyl]benzene-6-id-1-yl]-3H-dibenzofuran-3-ide;iridium(3+);trimethyl-(6-phenyl-3-pyridinyl)silane
SMILESC[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C(C)(c1ccc(-c2ccccc2)cc1)c1cc[c-]c(-c2[c-]ccc3c2oc2ccccc23)c1.[Ir+3]
InChIInChI=1S/C32H22O.C14H16NSi.Ir/c1-22(23-17-19-25(20-18-23)24-9-3-2-4-10-24)26-11-7-12-27(21-26)28-14-8-15-30-29-13-5-6-16-31(29)33-32(28)30;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h2-11,13,15-22H,1H3;4-7,9-11H,1-3H3;/q-2;-1;+3/i22D;;
InChIKeySUXGHTPMCKYYLB-HNPGGMQSSA-N
XLogP11.76
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.13
LogP ≤ 511.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(2-deuteriopropan-2-yl)-2-[8-(3-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166575190
iridium;2-(8-phenyl-3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166578500
[6-(3H-dibenzofuran-3-id-4-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 162498233
iridium;4-methyl-5-phenyl-2-(8-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166578810
2-(3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 156658093
2-(3H-dibenzofuran-3-id-4-yl)-1-(2,5-diphenylphenyl)benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 156658677
4-benzyl-2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 162708620
iridium;2-[7-(1-phenylethyl)-3H-dibenzofuran-3-id-4-yl]pyridine;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 162707539
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(8-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166578223
3-(3H-dibenzofuran-3-id-4-yl)-5,5,8,8-tetramethyl-6,7-dihydroisoquinoline;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 176822649
1-(1-deuterio-1-phenylethyl)-3-phenylbenzene-4-ide;[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium(3+)
CID 162708090
2-[7-(4-tert-butylphenyl)-3H-dibenzofuran-3-id-4-yl]-4-propan-2-ylpyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166575719

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-deuterio-1-(4-phenylphenyl)ethyl]benzene-6-id-1-yl]-3H-dibenzofuran-3-ide;iridium(3+);trimethyl-(6-phenyl-3-pyridinyl)silane?
The IUPAC name of 4-[3-[1-deuterio-1-(4-phenylphenyl)ethyl]benzene-6-id-1-yl]-3H-dibenzofuran-3-ide;iridium(3+);trimethyl-(6-phenyl-3-pyridinyl)silane (CID 162708820) is 4-[3-[1-deuterio-1-(4-phenylphenyl)ethyl]benzene-6-id-1-yl]-3H-dibenzofuran-3-ide;iridium(3+);trimethyl-(6-phenyl-3-pyridinyl)silane.
What is the SMILES notation for 4-[3-[1-deuterio-1-(4-phenylphenyl)ethyl]benzene-6-id-1-yl]-3H-dibenzofuran-3-ide;iridium(3+);trimethyl-(6-phenyl-3-pyridinyl)silane?
The canonical SMILES for 4-[3-[1-deuterio-1-(4-phenylphenyl)ethyl]benzene-6-id-1-yl]-3H-dibenzofuran-3-ide;iridium(3+);trimethyl-(6-phenyl-3-pyridinyl)silane is C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C(C)(c1ccc(-c2ccccc2)cc1)c1cc[c-]c(-c2[c-]ccc3c2oc2ccccc23)c1.[Ir+3].
What is the InChIKey of 4-[3-[1-deuterio-1-(4-phenylphenyl)ethyl]benzene-6-id-1-yl]-3H-dibenzofuran-3-ide;iridium(3+);trimethyl-(6-phenyl-3-pyridinyl)silane?
The InChIKey is SUXGHTPMCKYYLB-HNPGGMQSSA-N. The full InChI is InChI=1S/C32H22O.C14H16NSi.Ir/c1-22(23-17-19-25(20-18-23)24-9-3-2-4-10-24)26-11-7-12-27(21-26)28-14-8-15-30-29-13-5-6-16-31(29)33-32(28)30;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h2-11,13,15-22H,1H3;4-7,9-11H,1-3H3;/q-2;-1;+3/i22D;;.
What are the key properties of 4-[3-[1-deuterio-1-(4-phenylphenyl)ethyl]benzene-6-id-1-yl]-3H-dibenzofuran-3-ide;iridium(3+);trimethyl-(6-phenyl-3-pyridinyl)silane?
4-[3-[1-deuterio-1-(4-phenylphenyl)ethyl]benzene-6-id-1-yl]-3H-dibenzofuran-3-ide;iridium(3+);trimethyl-(6-phenyl-3-pyridinyl)silane has a molecular weight of 842.13 g/mol, XLogP of 11.76, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-deuterio-1-(4-phenylphenyl)ethyl]benzene-6-id-1-yl]-3H-dibenzofuran-3-ide;iridium(3+);trimethyl-(6-phenyl-3-pyridinyl)silane is sourced from PubChem (CID 162708820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).