3-(2,6-dimethyl-4-phenylphenyl)-2-(9-ethyl-2H-carbazol-2-id-3-yl)benzo[e]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane

C57H54IrN4Si-2 — CID 167333032

IUPAC3-(2,6-dimethyl-4-phenylphenyl)-2-(9-ethyl-2H-carbazol-2-id-3-yl)benzo[e]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
SMILESCC(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.CCn1c2c[c-]c(-c3nc4c5ccccc5ccc4n3-c3c(C)cc(-c4ccccc4)cc3C)cc2c2ccccc21.[Ir]
InChIInChI=1S/C39H30N3.C18H24NSi.Ir/c1-4-41-34-17-11-10-16-32(34)33-24-29(19-20-35(33)41)39-40-37-31-15-9-8-14-28(31)18-21-36(37)42(39)38-25(2)22-30(23-26(38)3)27-12-6-5-7-13-27;1-14(2)11-16-12-17(15-9-7-6-8-10-15)19-13-18(16)20(3,4)5;/h5-18,20-24H,4H2,1-3H3;6-9,12-14H,11H2,1-5H3;/q2*-1;
InChIKeyOLHCXMXBQABAJI-UHFFFAOYSA-N
MW1015.39 g/mol
LogP14.35
Rot. Bonds8

About 3-(2,6-dimethyl-4-phenylphenyl)-2-(9-ethyl-2H-carbazol-2-id-3-yl)benzo[e]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane

3-(2,6-dimethyl-4-phenylphenyl)-2-(9-ethyl-2H-carbazol-2-id-3-yl)benzo[e]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane (PubChem CID 167333032) has the molecular formula C57H54IrN4Si-2 and a molecular weight of 1015.39 g/mol. Its IUPAC name is 3-(2,6-dimethyl-4-phenylphenyl)-2-(9-ethyl-2H-carbazol-2-id-3-yl)benzo[e]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane.

Molecular Properties

Compound Name3-(2,6-dimethyl-4-phenylphenyl)-2-(9-ethyl-2H-carbazol-2-id-3-yl)benzo[e]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
PubChem CID167333032
Molecular FormulaC57H54IrN4Si-2
Molecular Weight1015.39 g/mol
Exact Mass1015.38
IUPAC Name3-(2,6-dimethyl-4-phenylphenyl)-2-(9-ethyl-2H-carbazol-2-id-3-yl)benzo[e]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
SMILESCC(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.CCn1c2c[c-]c(-c3nc4c5ccccc5ccc4n3-c3c(C)cc(-c4ccccc4)cc3C)cc2c2ccccc21.[Ir]
InChIInChI=1S/C39H30N3.C18H24NSi.Ir/c1-4-41-34-17-11-10-16-32(34)33-24-29(19-20-35(33)41)39-40-37-31-15-9-8-14-28(31)18-21-36(37)42(39)38-25(2)22-30(23-26(38)3)27-12-6-5-7-13-27;1-14(2)11-16-12-17(15-9-7-6-8-10-15)19-13-18(16)20(3,4)5;/h5-18,20-24H,4H2,1-3H3;6-9,12-14H,11H2,1-5H3;/q2*-1;
InChIKeyOLHCXMXBQABAJI-UHFFFAOYSA-N
XLogP14.35
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001015.39
LogP ≤ 514.35
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

iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(3H-triphenylen-3-id-2-yl)benzo[e]benzimidazole;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 164750051
[6-(9-ethyl-2H-carbazol-2-id-3-yl)-4-phenyl-3-pyridinyl]-trimethylsilane;bis(iridium);2-methyl-6-phenylpyridine;2-phenyl-6-(trideuteriomethyl)pyridine;trimethyl-[4-(2-methylpropyl)-6-(9-phenyl-2H-carbazol-2-id-3-yl)-3-pyridinyl]silane
CID 158782772
iridium;1-phenyl-2-(3H-triphenylen-3-id-2-yl)benzimidazole;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 164750058
2-(3H-dibenzofuran-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 156658879
CID 167332375
CID 167332375
2-(3H-dibenzofuran-3-id-2-yl)-3-(2-phenylnaphthalen-1-yl)benzo[e]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]germane
CID 171435703
9-(3H-dibenzothiophen-3-id-4-yl)-8-(2,6-dimethyl-4-phenylphenyl)naphtho[1,2-f]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 156659399
[6-(4-carbazol-9-ylbenzene-6-id-1-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;iridium;2-phenylpyridine
CID 164706399
2-tert-butyl-6-[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 156670850
[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 162445523
iridium;2-(3H-naphtho[2,3-b][1]benzofuran-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;trimethyl-[4-(2-methylpropyl)-6-(3H-pyridin-3-id-4-yl)-3-pyridinyl]silane
CID 156660400
2-(3H-dibenzofuran-3-id-4-yl)-1-(2,6-dimethyl-4-phenylphenyl)benzimidazole;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 156657132

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethyl-4-phenylphenyl)-2-(9-ethyl-2H-carbazol-2-id-3-yl)benzo[e]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane?
The IUPAC name of 3-(2,6-dimethyl-4-phenylphenyl)-2-(9-ethyl-2H-carbazol-2-id-3-yl)benzo[e]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane (CID 167333032) is 3-(2,6-dimethyl-4-phenylphenyl)-2-(9-ethyl-2H-carbazol-2-id-3-yl)benzo[e]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane.
What is the SMILES notation for 3-(2,6-dimethyl-4-phenylphenyl)-2-(9-ethyl-2H-carbazol-2-id-3-yl)benzo[e]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane?
The canonical SMILES for 3-(2,6-dimethyl-4-phenylphenyl)-2-(9-ethyl-2H-carbazol-2-id-3-yl)benzo[e]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane is CC(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.CCn1c2c[c-]c(-c3nc4c5ccccc5ccc4n3-c3c(C)cc(-c4ccccc4)cc3C)cc2c2ccccc21.[Ir].
What is the InChIKey of 3-(2,6-dimethyl-4-phenylphenyl)-2-(9-ethyl-2H-carbazol-2-id-3-yl)benzo[e]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane?
The InChIKey is OLHCXMXBQABAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H30N3.C18H24NSi.Ir/c1-4-41-34-17-11-10-16-32(34)33-24-29(19-20-35(33)41)39-40-37-31-15-9-8-14-28(31)18-21-36(37)42(39)38-25(2)22-30(23-26(38)3)27-12-6-5-7-13-27;1-14(2)11-16-12-17(15-9-7-6-8-10-15)19-13-18(16)20(3,4)5;/h5-18,20-24H,4H2,1-3H3;6-9,12-14H,11H2,1-5H3;/q2*-1;.
What are the key properties of 3-(2,6-dimethyl-4-phenylphenyl)-2-(9-ethyl-2H-carbazol-2-id-3-yl)benzo[e]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane?
3-(2,6-dimethyl-4-phenylphenyl)-2-(9-ethyl-2H-carbazol-2-id-3-yl)benzo[e]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane has a molecular weight of 1015.39 g/mol, XLogP of 14.35, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethyl-4-phenylphenyl)-2-(9-ethyl-2H-carbazol-2-id-3-yl)benzo[e]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane is sourced from PubChem (CID 167333032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).