iridium(3+);tris[6-(3-dibenzofuran-4-ylbenzene-6-id-1-yl)-3-pyridinyl] benzene-1,3,5-tricarboxylate

C78H42IrN3O9 — CID 140904753

IUPACiridium(3+);tris[6-(3-dibenzofuran-4-ylbenzene-6-id-1-yl)-3-pyridinyl] benzene-1,3,5-tricarboxylate
SMILESO=C(Oc1ccc(-c2[c-]ccc(-c3cccc4c3oc3ccccc34)c2)nc1)c1cc(C(=O)Oc2ccc(-c3[c-]ccc(-c4cccc5c4oc4ccccc45)c3)nc2)cc(C(=O)Oc2ccc(-c3[c-]ccc(-c4cccc5c4oc4ccccc45)c3)nc2)c1.[Ir+3]
InChIInChI=1S/C78H42N3O9.Ir/c82-76(85-55-31-34-67(79-43-55)49-16-7-13-46(37-49)58-22-10-25-64-61-19-1-4-28-70(61)88-73(58)64)52-40-53(77(83)86-56-32-35-68(80-44-56)50-17-8-14-47(38-50)59-23-11-26-65-62-20-2-5-29-71(62)89-74(59)65)42-54(41-52)78(84)87-57-33-36-69(81-45-57)51-18-9-15-48(39-51)60-24-12-27-66-63-21-3-6-30-72(63)90-75(60)66;/h1-15,19-45H;/q-3;+3
InChIKeyYHLCASDIBMLBIA-UHFFFAOYSA-N
MW1357.42 g/mol
LogP18.63
Rot. Bonds12

About iridium(3+);tris[6-(3-dibenzofuran-4-ylbenzene-6-id-1-yl)-3-pyridinyl] benzene-1,3,5-tricarboxylate

iridium(3+);tris[6-(3-dibenzofuran-4-ylbenzene-6-id-1-yl)-3-pyridinyl] benzene-1,3,5-tricarboxylate (PubChem CID 140904753) has the molecular formula C78H42IrN3O9 and a molecular weight of 1357.42 g/mol. Its IUPAC name is iridium(3+);tris[6-(3-dibenzofuran-4-ylbenzene-6-id-1-yl)-3-pyridinyl] benzene-1,3,5-tricarboxylate.

Molecular Properties

Compound Nameiridium(3+);tris[6-(3-dibenzofuran-4-ylbenzene-6-id-1-yl)-3-pyridinyl] benzene-1,3,5-tricarboxylate
PubChem CID140904753
Molecular FormulaC78H42IrN3O9
Molecular Weight1357.42 g/mol
Exact Mass1357.26
IUPAC Nameiridium(3+);tris[6-(3-dibenzofuran-4-ylbenzene-6-id-1-yl)-3-pyridinyl] benzene-1,3,5-tricarboxylate
SMILESO=C(Oc1ccc(-c2[c-]ccc(-c3cccc4c3oc3ccccc34)c2)nc1)c1cc(C(=O)Oc2ccc(-c3[c-]ccc(-c4cccc5c4oc4ccccc45)c3)nc2)cc(C(=O)Oc2ccc(-c3[c-]ccc(-c4cccc5c4oc4ccccc45)c3)nc2)c1.[Ir+3]
InChIInChI=1S/C78H42N3O9.Ir/c82-76(85-55-31-34-67(79-43-55)49-16-7-13-46(37-49)58-22-10-25-64-61-19-1-4-28-70(61)88-73(58)64)52-40-53(77(83)86-56-32-35-68(80-44-56)50-17-8-14-47(38-50)59-23-11-26-65-62-20-2-5-29-71(62)89-74(59)65)42-54(41-52)78(84)87-57-33-36-69(81-45-57)51-18-9-15-48(39-51)60-24-12-27-66-63-21-3-6-30-72(63)90-75(60)66;/h1-15,19-45H;/q-3;+3
InChIKeyYHLCASDIBMLBIA-UHFFFAOYSA-N
XLogP18.63
TPSA156.99 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001357.42
LogP ≤ 518.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4-dibenzofuran-4-ylphenyl)benzene-6-id-1-yl]-5-methylpyridine;iridium;2-methyl-6-phenylpyridine
CID 153423461
1-N,3-N,5-N-tris(6-dibenzofuran-4-yl-3-pyridinyl)-1-N,3-N,5-N-trimethylbenzene-1,3,5-tricarboxamide
CID 140904621
iridium;5-methyl-2-(3-naphtho[2,1-b][1]benzofuran-4-ylbenzene-6-id-1-yl)pyridine;5-methyl-2-phenylpyridine
CID 172506670
2-dibenzofuran-4-yl-5-naphthalen-2-ylpyridine
CID 171576906
4,6-di(dibenzofuran-4-yl)-2-(2-phenylphenyl)pyrimidine
CID 167349491
(4-dibenzofuran-4-ylphenyl) 2-methylprop-2-enoate
CID 67087505
4-dibenzofuran-4-yl-8,16-dioxa-5-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2,4,6,10,12,14-heptaene
CID 162500362
6-(3-dibenzofuran-4-ylphenyl)-N,N-bis(4-phenylphenyl)pyridin-3-amine
CID 121299023
2-dibenzofuran-4-yl-5-methyl-4-(6-methylnaphthalen-2-yl)pyridine
CID 176779607
2-dibenzofuran-4-yl-5-[3-(2-dibenzofuran-4-ylpyrimidin-5-yl)naphthalen-2-yl]pyrimidine
CID 118477908
2,4-di(dibenzofuran-4-yl)-6-(2-phenylphenyl)-1,3,5-triazine
CID 163620133
iridium(3+);2-phenyl-5-[2-[3-[4-[6-[3-(4-phenylphenyl)benzene-6-id-1-yl]-3-pyridinyl]dibenzofuran-3-yl]-5-[2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]phenyl]phenyl]phenyl]-4-(trideuteriomethyl)pyridine
CID 153457902

Frequently Asked Questions

What is the IUPAC name of iridium(3+);tris[6-(3-dibenzofuran-4-ylbenzene-6-id-1-yl)-3-pyridinyl] benzene-1,3,5-tricarboxylate?
The IUPAC name of iridium(3+);tris[6-(3-dibenzofuran-4-ylbenzene-6-id-1-yl)-3-pyridinyl] benzene-1,3,5-tricarboxylate (CID 140904753) is iridium(3+);tris[6-(3-dibenzofuran-4-ylbenzene-6-id-1-yl)-3-pyridinyl] benzene-1,3,5-tricarboxylate.
What is the SMILES notation for iridium(3+);tris[6-(3-dibenzofuran-4-ylbenzene-6-id-1-yl)-3-pyridinyl] benzene-1,3,5-tricarboxylate?
The canonical SMILES for iridium(3+);tris[6-(3-dibenzofuran-4-ylbenzene-6-id-1-yl)-3-pyridinyl] benzene-1,3,5-tricarboxylate is O=C(Oc1ccc(-c2[c-]ccc(-c3cccc4c3oc3ccccc34)c2)nc1)c1cc(C(=O)Oc2ccc(-c3[c-]ccc(-c4cccc5c4oc4ccccc45)c3)nc2)cc(C(=O)Oc2ccc(-c3[c-]ccc(-c4cccc5c4oc4ccccc45)c3)nc2)c1.[Ir+3].
What is the InChIKey of iridium(3+);tris[6-(3-dibenzofuran-4-ylbenzene-6-id-1-yl)-3-pyridinyl] benzene-1,3,5-tricarboxylate?
The InChIKey is YHLCASDIBMLBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H42N3O9.Ir/c82-76(85-55-31-34-67(79-43-55)49-16-7-13-46(37-49)58-22-10-25-64-61-19-1-4-28-70(61)88-73(58)64)52-40-53(77(83)86-56-32-35-68(80-44-56)50-17-8-14-47(38-50)59-23-11-26-65-62-20-2-5-29-71(62)89-74(59)65)42-54(41-52)78(84)87-57-33-36-69(81-45-57)51-18-9-15-48(39-51)60-24-12-27-66-63-21-3-6-30-72(63)90-75(60)66;/h1-15,19-45H;/q-3;+3.
What are the key properties of iridium(3+);tris[6-(3-dibenzofuran-4-ylbenzene-6-id-1-yl)-3-pyridinyl] benzene-1,3,5-tricarboxylate?
iridium(3+);tris[6-(3-dibenzofuran-4-ylbenzene-6-id-1-yl)-3-pyridinyl] benzene-1,3,5-tricarboxylate has a molecular weight of 1357.42 g/mol, XLogP of 18.63, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);tris[6-(3-dibenzofuran-4-ylbenzene-6-id-1-yl)-3-pyridinyl] benzene-1,3,5-tricarboxylate is sourced from PubChem (CID 140904753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).