4-tert-butyl-2-[8-(4-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;[6-(2,4-dimethylbenzene-6-id-1-yl)-4-(3-methylbutan-2-yl)-3-pyridinyl]-trimethylsilane;iridium

C54H56IrN2OSi-2 — CID 169038829

IUPAC4-tert-butyl-2-[8-(4-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;[6-(2,4-dimethylbenzene-6-id-1-yl)-4-(3-methylbutan-2-yl)-3-pyridinyl]-trimethylsilane;iridium
SMILESCC(C)(C)c1ccnc(-c2[c-]ccc3c2oc2ccc(-c4ccc(-c5ccccc5)cc4)cc23)c1.Cc1c[c-]c(-c2cc(C(C)C(C)C)c([Si](C)(C)C)cn2)c(C)c1.[Ir]
InChIInChI=1S/C33H26NO.C21H30NSi.Ir/c1-33(2,3)26-18-19-34-30(21-26)28-11-7-10-27-29-20-25(16-17-31(29)35-32(27)28)24-14-12-23(13-15-24)22-8-5-4-6-9-22;1-14(2)17(5)19-12-20(22-13-21(19)23(6,7)8)18-10-9-15(3)11-16(18)4;/h4-10,12-21H,1-3H3;9,11-14,17H,1-8H3;/q2*-1;
InChIKeyHWZBNCZXSKKLDM-UHFFFAOYSA-N
MW969.36 g/mol
LogP14.55
Rot. Bonds7

About 4-tert-butyl-2-[8-(4-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;[6-(2,4-dimethylbenzene-6-id-1-yl)-4-(3-methylbutan-2-yl)-3-pyridinyl]-trimethylsilane;iridium

4-tert-butyl-2-[8-(4-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;[6-(2,4-dimethylbenzene-6-id-1-yl)-4-(3-methylbutan-2-yl)-3-pyridinyl]-trimethylsilane;iridium (PubChem CID 169038829) has the molecular formula C54H56IrN2OSi-2 and a molecular weight of 969.36 g/mol. Its IUPAC name is 4-tert-butyl-2-[8-(4-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;[6-(2,4-dimethylbenzene-6-id-1-yl)-4-(3-methylbutan-2-yl)-3-pyridinyl]-trimethylsilane;iridium.

Molecular Properties

Compound Name4-tert-butyl-2-[8-(4-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;[6-(2,4-dimethylbenzene-6-id-1-yl)-4-(3-methylbutan-2-yl)-3-pyridinyl]-trimethylsilane;iridium
PubChem CID169038829
Molecular FormulaC54H56IrN2OSi-2
Molecular Weight969.36 g/mol
Exact Mass969.38
IUPAC Name4-tert-butyl-2-[8-(4-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;[6-(2,4-dimethylbenzene-6-id-1-yl)-4-(3-methylbutan-2-yl)-3-pyridinyl]-trimethylsilane;iridium
SMILESCC(C)(C)c1ccnc(-c2[c-]ccc3c2oc2ccc(-c4ccc(-c5ccccc5)cc4)cc23)c1.Cc1c[c-]c(-c2cc(C(C)C(C)C)c([Si](C)(C)C)cn2)c(C)c1.[Ir]
InChIInChI=1S/C33H26NO.C21H30NSi.Ir/c1-33(2,3)26-18-19-34-30(21-26)28-11-7-10-27-29-20-25(16-17-31(29)35-32(27)28)24-14-12-23(13-15-24)22-8-5-4-6-9-22;1-14(2)17(5)19-12-20(22-13-21(19)23(6,7)8)18-10-9-15(3)11-16(18)4;/h4-10,12-21H,1-3H3;9,11-14,17H,1-8H3;/q2*-1;
InChIKeyHWZBNCZXSKKLDM-UHFFFAOYSA-N
XLogP14.55
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500969.36
LogP ≤ 514.55
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-tert-butyl-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-[6-(3-methyl-4-phenylbenzene-6-id-1-yl)-4-(2-methylpropyl)-3-pyridinyl]silane
CID 166576736
iridium;2-(2-phenylpropan-2-yl)-6-[4-(2,4,6-trimethylphenyl)-2-pyridinyl]-7H-[1]benzofuro[3,2-b]pyridin-7-ide;trimethyl-[6-(3-phenylbenzene-6-id-1-yl)-4-propan-2-yl-3-pyridinyl]silane
CID 162710179
2-(3H-dibenzofuran-3-id-4-yl)-4-(2-phenylpropan-2-yl)pyridine;iridium;trimethyl-[6-(4-methylbenzene-6-id-1-yl)-4-phenyl-3-pyridinyl]silane
CID 162710240
4-(2-cyclopentylpropan-2-yl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-[6-(2H-naphthalen-2-id-1-yl)-4-propan-2-yl-3-pyridinyl]silane
CID 166576131
[6-(3-tert-butylbenzene-6-id-1-yl)-4-(cyclohexylmethyl)-3-pyridinyl]-trimethylsilane;iridium;4-(3-methylbutan-2-yl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine
CID 166574647
4-tert-butyl-2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)pyridine;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 164711932
4-tert-butyl-2-[7-(2,5-difluorophenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane
CID 166574144
iridium;4-(1-phenylethyl)-2-[8-(4-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 166575688
[4-(2-deuteriopropan-2-yl)-6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;4-(2,2-dimethylpropyl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium
CID 166575629
iridium;4-pentan-3-yl-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;trimethyl-[6-(4-methyl-3-phenylbenzene-6-id-1-yl)-4-propan-2-yl-3-pyridinyl]silane
CID 166575463
4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium
CID 167425271
iridium;2-(8-phenyl-3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166578500

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[8-(4-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;[6-(2,4-dimethylbenzene-6-id-1-yl)-4-(3-methylbutan-2-yl)-3-pyridinyl]-trimethylsilane;iridium?
The IUPAC name of 4-tert-butyl-2-[8-(4-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;[6-(2,4-dimethylbenzene-6-id-1-yl)-4-(3-methylbutan-2-yl)-3-pyridinyl]-trimethylsilane;iridium (CID 169038829) is 4-tert-butyl-2-[8-(4-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;[6-(2,4-dimethylbenzene-6-id-1-yl)-4-(3-methylbutan-2-yl)-3-pyridinyl]-trimethylsilane;iridium.
What is the SMILES notation for 4-tert-butyl-2-[8-(4-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;[6-(2,4-dimethylbenzene-6-id-1-yl)-4-(3-methylbutan-2-yl)-3-pyridinyl]-trimethylsilane;iridium?
The canonical SMILES for 4-tert-butyl-2-[8-(4-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;[6-(2,4-dimethylbenzene-6-id-1-yl)-4-(3-methylbutan-2-yl)-3-pyridinyl]-trimethylsilane;iridium is CC(C)(C)c1ccnc(-c2[c-]ccc3c2oc2ccc(-c4ccc(-c5ccccc5)cc4)cc23)c1.Cc1c[c-]c(-c2cc(C(C)C(C)C)c([Si](C)(C)C)cn2)c(C)c1.[Ir].
What is the InChIKey of 4-tert-butyl-2-[8-(4-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;[6-(2,4-dimethylbenzene-6-id-1-yl)-4-(3-methylbutan-2-yl)-3-pyridinyl]-trimethylsilane;iridium?
The InChIKey is HWZBNCZXSKKLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26NO.C21H30NSi.Ir/c1-33(2,3)26-18-19-34-30(21-26)28-11-7-10-27-29-20-25(16-17-31(29)35-32(27)28)24-14-12-23(13-15-24)22-8-5-4-6-9-22;1-14(2)17(5)19-12-20(22-13-21(19)23(6,7)8)18-10-9-15(3)11-16(18)4;/h4-10,12-21H,1-3H3;9,11-14,17H,1-8H3;/q2*-1;.
What are the key properties of 4-tert-butyl-2-[8-(4-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;[6-(2,4-dimethylbenzene-6-id-1-yl)-4-(3-methylbutan-2-yl)-3-pyridinyl]-trimethylsilane;iridium?
4-tert-butyl-2-[8-(4-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;[6-(2,4-dimethylbenzene-6-id-1-yl)-4-(3-methylbutan-2-yl)-3-pyridinyl]-trimethylsilane;iridium has a molecular weight of 969.36 g/mol, XLogP of 14.55, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[8-(4-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;[6-(2,4-dimethylbenzene-6-id-1-yl)-4-(3-methylbutan-2-yl)-3-pyridinyl]-trimethylsilane;iridium is sourced from PubChem (CID 169038829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).