5-tert-butyl-2-phenylpyridine;3-(3,5-dicyclopentylphenyl)-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[3,2-c]pyridin-7-ide;iridium

C67H66IrN4O-2 — CID 176645844

IUPAC5-tert-butyl-2-phenylpyridine;3-(3,5-dicyclopentylphenyl)-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[3,2-c]pyridin-7-ide;iridium
SMILESCC(C)(C)c1ccc(-c2[c-]cccc2)nc1.CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc(-c4cc(C5CCCC5)cc(C5CCCC5)c4)ncc23)nc2ccccc21.[Ir]
InChIInChI=1S/C52H50N3O.C15H16N.Ir/c1-32(2)43-28-39(36-15-6-5-7-16-36)29-44(33(3)4)50(43)55-48-24-13-12-23-46(48)54-52(55)42-22-14-21-41-45-31-53-47(30-49(45)56-51(41)42)40-26-37(34-17-8-9-18-34)25-38(27-40)35-19-10-11-20-35;1-15(2,3)13-9-10-14(16-11-13)12-7-5-4-6-8-12;/h5-7,12-16,21,23-35H,8-11,17-20H2,1-4H3;4-7,9-11H,1-3H3;/q2*-1;
InChIKeyOGRRQXDNFQHLDI-UHFFFAOYSA-N
MW1135.51 g/mol
LogP18.53
Rot. Bonds9

About 5-tert-butyl-2-phenylpyridine;3-(3,5-dicyclopentylphenyl)-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[3,2-c]pyridin-7-ide;iridium

5-tert-butyl-2-phenylpyridine;3-(3,5-dicyclopentylphenyl)-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[3,2-c]pyridin-7-ide;iridium (PubChem CID 176645844) has the molecular formula C67H66IrN4O-2 and a molecular weight of 1135.51 g/mol. Its IUPAC name is 5-tert-butyl-2-phenylpyridine;3-(3,5-dicyclopentylphenyl)-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[3,2-c]pyridin-7-ide;iridium.

Molecular Properties

Compound Name5-tert-butyl-2-phenylpyridine;3-(3,5-dicyclopentylphenyl)-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[3,2-c]pyridin-7-ide;iridium
PubChem CID176645844
Molecular FormulaC67H66IrN4O-2
Molecular Weight1135.51 g/mol
Exact Mass1135.49
IUPAC Name5-tert-butyl-2-phenylpyridine;3-(3,5-dicyclopentylphenyl)-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[3,2-c]pyridin-7-ide;iridium
SMILESCC(C)(C)c1ccc(-c2[c-]cccc2)nc1.CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc(-c4cc(C5CCCC5)cc(C5CCCC5)c4)ncc23)nc2ccccc21.[Ir]
InChIInChI=1S/C52H50N3O.C15H16N.Ir/c1-32(2)43-28-39(36-15-6-5-7-16-36)29-44(33(3)4)50(43)55-48-24-13-12-23-46(48)54-52(55)42-22-14-21-41-45-31-53-47(30-49(45)56-51(41)42)40-26-37(34-17-8-9-18-34)25-38(27-40)35-19-10-11-20-35;1-15(2,3)13-9-10-14(16-11-13)12-7-5-4-6-8-12;/h5-7,12-16,21,23-35H,8-11,17-20H2,1-4H3;4-7,9-11H,1-3H3;/q2*-1;
InChIKeyOGRRQXDNFQHLDI-UHFFFAOYSA-N
XLogP18.53
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001135.51
LogP ≤ 518.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-tert-butyl-2-phenylpyridine;1-[4-[4-(1,1-dimethylsilinan-4-yl)phenyl]-2,6-di(propan-2-yl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium
CID 176802793
1-[4-[4-(1,1-dimethylsilinan-4-yl)phenyl]-2,6-di(propan-2-yl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 176802794
CID 176823381
CID 176823381
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
CID 177102476
CID 177102476
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
CID 171461717
CID 171461717
2-[7-(4-tert-butylphenyl)-3H-dibenzofuran-3-id-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;4-tert-butyl-2-phenyl-5-(trideuteriomethyl)pyridine;iridium
CID 176583710
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
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;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(7-propan-2-yl-3H-dibenzofuran-3-id-4-yl)benzimidazole;2-phenyl-5-(trideuteriomethyl)pyridine
CID 170941208

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-phenylpyridine;3-(3,5-dicyclopentylphenyl)-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[3,2-c]pyridin-7-ide;iridium?
The IUPAC name of 5-tert-butyl-2-phenylpyridine;3-(3,5-dicyclopentylphenyl)-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[3,2-c]pyridin-7-ide;iridium (CID 176645844) is 5-tert-butyl-2-phenylpyridine;3-(3,5-dicyclopentylphenyl)-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[3,2-c]pyridin-7-ide;iridium.
What is the SMILES notation for 5-tert-butyl-2-phenylpyridine;3-(3,5-dicyclopentylphenyl)-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[3,2-c]pyridin-7-ide;iridium?
The canonical SMILES for 5-tert-butyl-2-phenylpyridine;3-(3,5-dicyclopentylphenyl)-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[3,2-c]pyridin-7-ide;iridium is CC(C)(C)c1ccc(-c2[c-]cccc2)nc1.CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc(-c4cc(C5CCCC5)cc(C5CCCC5)c4)ncc23)nc2ccccc21.[Ir].
What is the InChIKey of 5-tert-butyl-2-phenylpyridine;3-(3,5-dicyclopentylphenyl)-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[3,2-c]pyridin-7-ide;iridium?
The InChIKey is OGRRQXDNFQHLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H50N3O.C15H16N.Ir/c1-32(2)43-28-39(36-15-6-5-7-16-36)29-44(33(3)4)50(43)55-48-24-13-12-23-46(48)54-52(55)42-22-14-21-41-45-31-53-47(30-49(45)56-51(41)42)40-26-37(34-17-8-9-18-34)25-38(27-40)35-19-10-11-20-35;1-15(2,3)13-9-10-14(16-11-13)12-7-5-4-6-8-12;/h5-7,12-16,21,23-35H,8-11,17-20H2,1-4H3;4-7,9-11H,1-3H3;/q2*-1;.
What are the key properties of 5-tert-butyl-2-phenylpyridine;3-(3,5-dicyclopentylphenyl)-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[3,2-c]pyridin-7-ide;iridium?
5-tert-butyl-2-phenylpyridine;3-(3,5-dicyclopentylphenyl)-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[3,2-c]pyridin-7-ide;iridium has a molecular weight of 1135.51 g/mol, XLogP of 18.53, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-phenylpyridine;3-(3,5-dicyclopentylphenyl)-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[3,2-c]pyridin-7-ide;iridium is sourced from PubChem (CID 176645844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).