4-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;trimethyl-[4-[4-[2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazol-1-yl]-3,5-di(propan-2-yl)phenyl]phenyl]silane

C61H58FIrN3OSi-2 — CID 170537702

IUPAC4-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;trimethyl-[4-[4-[2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazol-1-yl]-3,5-di(propan-2-yl)phenyl]phenyl]silane
SMILESCC(C)(C)c1ccnc(-c2[c-]cc(F)cc2)c1.CC(C)c1cc(-c2ccc([Si](C)(C)C)cc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc(-c4ccccc4)ccc23)nc2ccccc21.[Ir]
InChIInChI=1S/C46H43N2OSi.C15H15FN.Ir/c1-29(2)39-26-34(32-20-23-35(24-21-32)50(5,6)7)27-40(30(3)4)44(39)48-42-19-12-11-18-41(42)47-46(48)38-17-13-16-37-36-25-22-33(28-43(36)49-45(37)38)31-14-9-8-10-15-31;1-15(2,3)12-8-9-17-14(10-12)11-4-6-13(16)7-5-11;/h8-16,18-30H,1-7H3;4,6-10H,1-3H3;/q2*-1;
InChIKeyOPRHTDODDIGWBH-UHFFFAOYSA-N
MW1088.46 g/mol
LogP16.50
Rot. Bonds8

About 4-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;trimethyl-[4-[4-[2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazol-1-yl]-3,5-di(propan-2-yl)phenyl]phenyl]silane

4-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;trimethyl-[4-[4-[2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazol-1-yl]-3,5-di(propan-2-yl)phenyl]phenyl]silane (PubChem CID 170537702) has the molecular formula C61H58FIrN3OSi-2 and a molecular weight of 1088.46 g/mol. Its IUPAC name is 4-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;trimethyl-[4-[4-[2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazol-1-yl]-3,5-di(propan-2-yl)phenyl]phenyl]silane.

Molecular Properties

Compound Name4-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;trimethyl-[4-[4-[2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazol-1-yl]-3,5-di(propan-2-yl)phenyl]phenyl]silane
PubChem CID170537702
Molecular FormulaC61H58FIrN3OSi-2
Molecular Weight1088.46 g/mol
Exact Mass1088.40
IUPAC Name4-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;trimethyl-[4-[4-[2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazol-1-yl]-3,5-di(propan-2-yl)phenyl]phenyl]silane
SMILESCC(C)(C)c1ccnc(-c2[c-]cc(F)cc2)c1.CC(C)c1cc(-c2ccc([Si](C)(C)C)cc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc(-c4ccccc4)ccc23)nc2ccccc21.[Ir]
InChIInChI=1S/C46H43N2OSi.C15H15FN.Ir/c1-29(2)39-26-34(32-20-23-35(24-21-32)50(5,6)7)27-40(30(3)4)44(39)48-42-19-12-11-18-41(42)47-46(48)38-17-13-16-37-36-25-22-33(28-43(36)49-45(37)38)31-14-9-8-10-15-31;1-15(2,3)12-8-9-17-14(10-12)11-4-6-13(16)7-5-11;/h8-16,18-30H,1-7H3;4,6-10H,1-3H3;/q2*-1;
InChIKeyOPRHTDODDIGWBH-UHFFFAOYSA-N
XLogP16.50
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001088.46
LogP ≤ 516.50
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

4-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;2-[7-(4-tert-butylphenyl)-3H-dibenzofuran-3-id-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium
CID 176583706
1-[4-(4-tert-butylphenyl)-2,6-di(propan-2-yl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylgermane;iridium
CID 170537733
CID 171461706
CID 171461706
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(4-fluorobenzene-6-id-1-yl)pyridine;1-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,6-di(propan-2-yl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium
CID 170537668
[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylgermane;iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 170537757
CID 171461750
CID 171461750
1-[2,6-bis(2-deuteriopropan-2-yl)-4-[4-(2-fluoropropan-2-yl)phenyl]phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium
CID 170537621
5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;1-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-2,6-di(propan-2-yl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium
CID 170537726
CID 171461742
CID 171461742
2-(3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole;2-[2-(4-fluorobenzene-6-id-1-yl)-4-pyridinyl]-1,3-benzothiazole;iridium
CID 172541879
[4-[4-[2-[7-(2-tert-butylpyrimidin-4-yl)-3H-dibenzofuran-3-id-4-yl]benzimidazol-1-yl]-3,5-di(propan-2-yl)phenyl]phenyl]-trimethylsilane;4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-phenylpyridine;iridium
CID 170537738
[4-[4-[2-[7-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-3H-dibenzofuran-3-id-4-yl]benzimidazol-1-yl]-3,5-di(propan-2-yl)phenyl]phenyl]-trimethylsilane;4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-phenylpyridine;iridium
CID 170537628

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;trimethyl-[4-[4-[2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazol-1-yl]-3,5-di(propan-2-yl)phenyl]phenyl]silane?
The IUPAC name of 4-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;trimethyl-[4-[4-[2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazol-1-yl]-3,5-di(propan-2-yl)phenyl]phenyl]silane (CID 170537702) is 4-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;trimethyl-[4-[4-[2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazol-1-yl]-3,5-di(propan-2-yl)phenyl]phenyl]silane.
What is the SMILES notation for 4-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;trimethyl-[4-[4-[2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazol-1-yl]-3,5-di(propan-2-yl)phenyl]phenyl]silane?
The canonical SMILES for 4-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;trimethyl-[4-[4-[2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazol-1-yl]-3,5-di(propan-2-yl)phenyl]phenyl]silane is CC(C)(C)c1ccnc(-c2[c-]cc(F)cc2)c1.CC(C)c1cc(-c2ccc([Si](C)(C)C)cc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc(-c4ccccc4)ccc23)nc2ccccc21.[Ir].
What is the InChIKey of 4-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;trimethyl-[4-[4-[2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazol-1-yl]-3,5-di(propan-2-yl)phenyl]phenyl]silane?
The InChIKey is OPRHTDODDIGWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H43N2OSi.C15H15FN.Ir/c1-29(2)39-26-34(32-20-23-35(24-21-32)50(5,6)7)27-40(30(3)4)44(39)48-42-19-12-11-18-41(42)47-46(48)38-17-13-16-37-36-25-22-33(28-43(36)49-45(37)38)31-14-9-8-10-15-31;1-15(2,3)12-8-9-17-14(10-12)11-4-6-13(16)7-5-11;/h8-16,18-30H,1-7H3;4,6-10H,1-3H3;/q2*-1;.
What are the key properties of 4-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;trimethyl-[4-[4-[2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazol-1-yl]-3,5-di(propan-2-yl)phenyl]phenyl]silane?
4-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;trimethyl-[4-[4-[2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazol-1-yl]-3,5-di(propan-2-yl)phenyl]phenyl]silane has a molecular weight of 1088.46 g/mol, XLogP of 16.50, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;trimethyl-[4-[4-[2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazol-1-yl]-3,5-di(propan-2-yl)phenyl]phenyl]silane is sourced from PubChem (CID 170537702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).