[4-(2-ethylbutyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide

C57H60IrN4OSi-2 — CID 156668187

IUPAC[4-(2-ethylbutyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide
SMILESCCC(CC)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.Cc1ccc2c(n1)oc1c(-c3nc4ccccc4n3-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)[c-]ccc12.[Ir]
InChIInChI=1S/C37H32N3O.C20H28NSi.Ir/c1-22(2)30-20-26(25-12-7-6-8-13-25)21-31(23(3)4)34(30)40-33-17-10-9-16-32(33)39-36(40)29-15-11-14-27-28-19-18-24(5)38-37(28)41-35(27)29;1-6-16(7-2)13-18-14-19(17-11-9-8-10-12-17)21-15-20(18)22(3,4)5;/h6-14,16-23H,1-5H3;8-11,14-16H,6-7,13H2,1-5H3;/q2*-1;
InChIKeyDPRDNEHAZKKQLX-UHFFFAOYSA-N
MW1037.44 g/mol
LogP15.08
Rot. Bonds11

About [4-(2-ethylbutyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide

[4-(2-ethylbutyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide (PubChem CID 156668187) has the molecular formula C57H60IrN4OSi-2 and a molecular weight of 1037.44 g/mol. Its IUPAC name is [4-(2-ethylbutyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide.

Molecular Properties

Compound Name[4-(2-ethylbutyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide
PubChem CID156668187
Molecular FormulaC57H60IrN4OSi-2
Molecular Weight1037.44 g/mol
Exact Mass1037.42
IUPAC Name[4-(2-ethylbutyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide
SMILESCCC(CC)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.Cc1ccc2c(n1)oc1c(-c3nc4ccccc4n3-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)[c-]ccc12.[Ir]
InChIInChI=1S/C37H32N3O.C20H28NSi.Ir/c1-22(2)30-20-26(25-12-7-6-8-13-25)21-31(23(3)4)34(30)40-33-17-10-9-16-32(33)39-36(40)29-15-11-14-27-28-19-18-24(5)38-37(28)41-35(27)29;1-6-16(7-2)13-18-14-19(17-11-9-8-10-12-17)21-15-20(18)22(3,4)5;/h6-14,16-23H,1-5H3;8-11,14-16H,6-7,13H2,1-5H3;/q2*-1;
InChIKeyDPRDNEHAZKKQLX-UHFFFAOYSA-N
XLogP15.08
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001037.44
LogP ≤ 515.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-(2-ethylbutyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide with MolForge

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Related Compounds

iridium;8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-(trifluoromethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 156669236
iridium;2-methyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]germane
CID 156668232
iridium;2-methyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-(2-phenyl-5-trimethylsilyl-4-pyridinyl)benzonitrile
CID 156672326
2-(3H-dibenzofuran-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;[4-(2-ethylbutyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 156659986
8-[1-(2,6-diphenylphenyl)benzimidazol-2-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane
CID 156668216
iridium;2-methyl-8-(1-phenylbenzimidazol-2-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 156672373
iridium;1-methyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-c]pyridin-7-ide;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 156669613
8-[1-(4-tert-butyl-2,6-diphenylphenyl)benzimidazol-2-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 156667971
iridium;2-methyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trimethyl-[6-phenyl-4-(1-phenylethyl)-3-pyridinyl]germane
CID 156667886
2-(4-fluorobenzene-6-id-1-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;trimethyl-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-4-(2-methylpropyl)-3-pyridinyl]silane
CID 170531687
[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;8-[1-(2,6-diphenylphenyl)benzimidazol-2-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium
CID 156669962
iridium;2-methyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trimethyl-[4-(5-methylfuran-2-yl)-6-phenyl-3-pyridinyl]germane
CID 156669410

Frequently Asked Questions

What is the IUPAC name of [4-(2-ethylbutyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide?
The IUPAC name of [4-(2-ethylbutyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide (CID 156668187) is [4-(2-ethylbutyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide.
What is the SMILES notation for [4-(2-ethylbutyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide?
The canonical SMILES for [4-(2-ethylbutyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide is CCC(CC)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.Cc1ccc2c(n1)oc1c(-c3nc4ccccc4n3-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)[c-]ccc12.[Ir].
What is the InChIKey of [4-(2-ethylbutyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide?
The InChIKey is DPRDNEHAZKKQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32N3O.C20H28NSi.Ir/c1-22(2)30-20-26(25-12-7-6-8-13-25)21-31(23(3)4)34(30)40-33-17-10-9-16-32(33)39-36(40)29-15-11-14-27-28-19-18-24(5)38-37(28)41-35(27)29;1-6-16(7-2)13-18-14-19(17-11-9-8-10-12-17)21-15-20(18)22(3,4)5;/h6-14,16-23H,1-5H3;8-11,14-16H,6-7,13H2,1-5H3;/q2*-1;.
What are the key properties of [4-(2-ethylbutyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide?
[4-(2-ethylbutyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide has a molecular weight of 1037.44 g/mol, XLogP of 15.08, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-ethylbutyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide is sourced from PubChem (CID 156668187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).