iridium;2-(1-methyl-2-phenyl-8H-[1]benzofuro[4,5-b][1]benzofuran-8-id-9-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine

C57H45IrN3O2-2 — CID 168844914

IUPACiridium;2-(1-methyl-2-phenyl-8H-[1]benzofuro[4,5-b][1]benzofuran-8-id-9-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine
SMILESCc1c(-c2ccccc2)oc2ccc3c4cc[c-]c(-c5nc6ccccc6n5-c5c(C(C)C)cc(-c6ccccc6)cc5C(C)C)c4oc3c12.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C46H37N2O2.C11H8N.Ir/c1-27(2)36-25-32(30-15-8-6-9-16-30)26-37(28(3)4)42(36)48-39-22-13-12-21-38(39)47-46(48)35-20-14-19-33-34-23-24-40-41(45(34)50-44(33)35)29(5)43(49-40)31-17-10-7-11-18-31;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h6-19,21-28H,1-5H3;1-6,8-9H;/q2*-1;
InChIKeyXFWIUBDZSQUOKV-UHFFFAOYSA-N
MW996.22 g/mol
LogP15.57
Rot. Bonds7

About iridium;2-(1-methyl-2-phenyl-8H-[1]benzofuro[4,5-b][1]benzofuran-8-id-9-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine

iridium;2-(1-methyl-2-phenyl-8H-[1]benzofuro[4,5-b][1]benzofuran-8-id-9-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine (PubChem CID 168844914) has the molecular formula C57H45IrN3O2-2 and a molecular weight of 996.22 g/mol. Its IUPAC name is iridium;2-(1-methyl-2-phenyl-8H-[1]benzofuro[4,5-b][1]benzofuran-8-id-9-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine.

Molecular Properties

Compound Nameiridium;2-(1-methyl-2-phenyl-8H-[1]benzofuro[4,5-b][1]benzofuran-8-id-9-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine
PubChem CID168844914
Molecular FormulaC57H45IrN3O2-2
Molecular Weight996.22 g/mol
Exact Mass996.32
IUPAC Nameiridium;2-(1-methyl-2-phenyl-8H-[1]benzofuro[4,5-b][1]benzofuran-8-id-9-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine
SMILESCc1c(-c2ccccc2)oc2ccc3c4cc[c-]c(-c5nc6ccccc6n5-c5c(C(C)C)cc(-c6ccccc6)cc5C(C)C)c4oc3c12.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C46H37N2O2.C11H8N.Ir/c1-27(2)36-25-32(30-15-8-6-9-16-30)26-37(28(3)4)42(36)48-39-22-13-12-21-38(39)47-46(48)35-20-14-19-33-34-23-24-40-41(45(34)50-44(33)35)29(5)43(49-40)31-17-10-7-11-18-31;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h6-19,21-28H,1-5H3;1-6,8-9H;/q2*-1;
InChIKeyXFWIUBDZSQUOKV-UHFFFAOYSA-N
XLogP15.57
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500996.22
LogP ≤ 515.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze iridium;2-(1-methyl-2-phenyl-8H-[1]benzofuro[4,5-b][1]benzofuran-8-id-9-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine with MolForge

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Related Compounds

2-(3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-phenylpyridine
CID 167387978
iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine
CID 167388197
iridium;2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine
CID 167388065
iridium;6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile;2-phenylpyridine
CID 167388005
2-(4,6-difluoro-1,3,5-triazin-2-yl)-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine
CID 171051869
iridium;2-(1-methyl-2-phenyl-7H-[1]benzofuro[5,6-b][1]benzofuran-7-id-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenyl-5-(trideuteriomethyl)pyridine
CID 168844909
iridium;4-[8-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-id-2-yl]benzonitrile;2-phenylpyridine
CID 171051824
4-(2-deuteriopropan-2-yl)-2-phenylpyridine;iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 170941238
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
iridium(3+);2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;bis(trimethyl-(6-phenyl-3-pyridinyl)silane)
CID 171052103
2-(3H-dibenzofuran-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 167339169
4-tert-butyl-2-phenylpyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-phenyl-6-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole
CID 176583831

Frequently Asked Questions

What is the IUPAC name of iridium;2-(1-methyl-2-phenyl-8H-[1]benzofuro[4,5-b][1]benzofuran-8-id-9-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine?
The IUPAC name of iridium;2-(1-methyl-2-phenyl-8H-[1]benzofuro[4,5-b][1]benzofuran-8-id-9-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine (CID 168844914) is iridium;2-(1-methyl-2-phenyl-8H-[1]benzofuro[4,5-b][1]benzofuran-8-id-9-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine.
What is the SMILES notation for iridium;2-(1-methyl-2-phenyl-8H-[1]benzofuro[4,5-b][1]benzofuran-8-id-9-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine?
The canonical SMILES for iridium;2-(1-methyl-2-phenyl-8H-[1]benzofuro[4,5-b][1]benzofuran-8-id-9-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine is Cc1c(-c2ccccc2)oc2ccc3c4cc[c-]c(-c5nc6ccccc6n5-c5c(C(C)C)cc(-c6ccccc6)cc5C(C)C)c4oc3c12.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of iridium;2-(1-methyl-2-phenyl-8H-[1]benzofuro[4,5-b][1]benzofuran-8-id-9-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine?
The InChIKey is XFWIUBDZSQUOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H37N2O2.C11H8N.Ir/c1-27(2)36-25-32(30-15-8-6-9-16-30)26-37(28(3)4)42(36)48-39-22-13-12-21-38(39)47-46(48)35-20-14-19-33-34-23-24-40-41(45(34)50-44(33)35)29(5)43(49-40)31-17-10-7-11-18-31;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h6-19,21-28H,1-5H3;1-6,8-9H;/q2*-1;.
What are the key properties of iridium;2-(1-methyl-2-phenyl-8H-[1]benzofuro[4,5-b][1]benzofuran-8-id-9-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine?
iridium;2-(1-methyl-2-phenyl-8H-[1]benzofuro[4,5-b][1]benzofuran-8-id-9-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine has a molecular weight of 996.22 g/mol, XLogP of 15.57, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;2-(1-methyl-2-phenyl-8H-[1]benzofuro[4,5-b][1]benzofuran-8-id-9-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine is sourced from PubChem (CID 168844914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).