iridium(3+);2-phenyl-5-[3-[3-[2-[2-[3-[2-[3-(7-pyridin-2-yl-8H-dibenzofuran-8-id-2-yl)phenyl]phenyl]benzene-6-id-1-yl]-4-pyridinyl]phenyl]phenyl]phenyl]pyridine

C69H42IrN3O — CID 162697644

IUPACiridium(3+);2-phenyl-5-[3-[3-[2-[2-[3-[2-[3-(7-pyridin-2-yl-8H-dibenzofuran-8-id-2-yl)phenyl]phenyl]benzene-6-id-1-yl]-4-pyridinyl]phenyl]phenyl]phenyl]pyridine
SMILES[Ir+3].[c-]1ccccc1-c1ccc(-c2cccc(-c3cccc(-c4ccccc4-c4ccnc(-c5[c-]ccc(-c6ccccc6-c6cccc(-c7ccc8oc9cc(-c%10ccccn%10)[c-]cc9c8c7)c6)c5)c4)c3)c2)cn1
InChIInChI=1S/C69H42N3O.Ir/c1-2-14-46(15-3-1)66-33-30-58(45-72-66)50-19-10-16-47(38-50)48-17-11-20-52(39-48)60-25-6-7-27-62(60)55-35-37-71-67(43-55)56-23-13-22-54(41-56)61-26-5-4-24-59(61)53-21-12-18-49(40-53)51-31-34-68-64(42-51)63-32-29-57(44-69(63)73-68)65-28-8-9-36-70-65;/h1-14,16-22,24-28,30-45H;/q-3;+3
InChIKeySRIGHXNUAUCAMU-UHFFFAOYSA-N
MW1121.33 g/mol
LogP17.84
Rot. Bonds10

About iridium(3+);2-phenyl-5-[3-[3-[2-[2-[3-[2-[3-(7-pyridin-2-yl-8H-dibenzofuran-8-id-2-yl)phenyl]phenyl]benzene-6-id-1-yl]-4-pyridinyl]phenyl]phenyl]phenyl]pyridine

iridium(3+);2-phenyl-5-[3-[3-[2-[2-[3-[2-[3-(7-pyridin-2-yl-8H-dibenzofuran-8-id-2-yl)phenyl]phenyl]benzene-6-id-1-yl]-4-pyridinyl]phenyl]phenyl]phenyl]pyridine (PubChem CID 162697644) has the molecular formula C69H42IrN3O and a molecular weight of 1121.33 g/mol. Its IUPAC name is iridium(3+);2-phenyl-5-[3-[3-[2-[2-[3-[2-[3-(7-pyridin-2-yl-8H-dibenzofuran-8-id-2-yl)phenyl]phenyl]benzene-6-id-1-yl]-4-pyridinyl]phenyl]phenyl]phenyl]pyridine.

Molecular Properties

Compound Nameiridium(3+);2-phenyl-5-[3-[3-[2-[2-[3-[2-[3-(7-pyridin-2-yl-8H-dibenzofuran-8-id-2-yl)phenyl]phenyl]benzene-6-id-1-yl]-4-pyridinyl]phenyl]phenyl]phenyl]pyridine
PubChem CID162697644
Molecular FormulaC69H42IrN3O
Molecular Weight1121.33 g/mol
Exact Mass1121.30
IUPAC Nameiridium(3+);2-phenyl-5-[3-[3-[2-[2-[3-[2-[3-(7-pyridin-2-yl-8H-dibenzofuran-8-id-2-yl)phenyl]phenyl]benzene-6-id-1-yl]-4-pyridinyl]phenyl]phenyl]phenyl]pyridine
SMILES[Ir+3].[c-]1ccccc1-c1ccc(-c2cccc(-c3cccc(-c4ccccc4-c4ccnc(-c5[c-]ccc(-c6ccccc6-c6cccc(-c7ccc8oc9cc(-c%10ccccn%10)[c-]cc9c8c7)c6)c5)c4)c3)c2)cn1
InChIInChI=1S/C69H42N3O.Ir/c1-2-14-46(15-3-1)66-33-30-58(45-72-66)50-19-10-16-47(38-50)48-17-11-20-52(39-48)60-25-6-7-27-62(60)55-35-37-71-67(43-55)56-23-13-22-54(41-56)61-26-5-4-24-59(61)53-21-12-18-49(40-53)51-31-34-68-64(42-51)63-32-29-57(44-69(63)73-68)65-28-8-9-36-70-65;/h1-14,16-22,24-28,30-45H;/q-3;+3
InChIKeySRIGHXNUAUCAMU-UHFFFAOYSA-N
XLogP17.84
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001121.33
LogP ≤ 517.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

iridium(3+);2-phenyl-5-[3-[3-[2-[2-[3-[2-[3-[3-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-4-pyridinyl]phenyl]phenyl]phenyl]pyridine
CID 162697648
4-benzyl-2-(8-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;2-phenylpyridine
CID 162707908
iridium;2-(7-naphthalen-1-yl-3H-dibenzofuran-3-id-2-yl)-4-phenylpyridine;trimethyl-[6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]silane
CID 169038570
4-(2-deuteriopropan-2-yl)-2-(8-phenyl-2H-dibenzofuran-2-id-3-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166578701
4-[dideuterio(phenyl)methyl]-2-(8-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;2-phenylpyridine
CID 162707434
4-(2,2-dimethylpropyl)-2-(8-phenyl-2H-dibenzofuran-2-id-3-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 166574783
5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-4-(4-dibenzofuran-3-ylphenyl)-2-phenylpyridine;5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-4-dibenzofuran-3-yl-2-phenylpyridine;5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-phenyl-4-[3-(4-phenylphenyl)phenyl]pyridine;tris(iridium(3+))
CID 159641565
iridium;4-methyl-2-(7-phenyl-2H-dibenzofuran-2-id-3-yl)pyridine;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166578482
2-(3H-dibenzofuran-3-id-2-yl)pyridine;iridium;4-methyl-5-phenyl-2-phenylpyridine
CID 59500159
4,5-dimethyl-2-(4-naphtho[2,1-b][1]benzofuran-4-ylbenzene-6-id-1-yl)pyridine;iridium;2-phenylpyridine
CID 172506775
iridium;2-(7-phenyl-2H-dibenzofuran-2-id-3-yl)-4-propan-2-ylpyridine;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166573461
iridium;2-(7-naphthalen-1-yl-3H-dibenzofuran-3-id-2-yl)-4-phenylpyridine;trimethyl-[4-methyl-6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]silane
CID 169039406

Frequently Asked Questions

What is the IUPAC name of iridium(3+);2-phenyl-5-[3-[3-[2-[2-[3-[2-[3-(7-pyridin-2-yl-8H-dibenzofuran-8-id-2-yl)phenyl]phenyl]benzene-6-id-1-yl]-4-pyridinyl]phenyl]phenyl]phenyl]pyridine?
The IUPAC name of iridium(3+);2-phenyl-5-[3-[3-[2-[2-[3-[2-[3-(7-pyridin-2-yl-8H-dibenzofuran-8-id-2-yl)phenyl]phenyl]benzene-6-id-1-yl]-4-pyridinyl]phenyl]phenyl]phenyl]pyridine (CID 162697644) is iridium(3+);2-phenyl-5-[3-[3-[2-[2-[3-[2-[3-(7-pyridin-2-yl-8H-dibenzofuran-8-id-2-yl)phenyl]phenyl]benzene-6-id-1-yl]-4-pyridinyl]phenyl]phenyl]phenyl]pyridine.
What is the SMILES notation for iridium(3+);2-phenyl-5-[3-[3-[2-[2-[3-[2-[3-(7-pyridin-2-yl-8H-dibenzofuran-8-id-2-yl)phenyl]phenyl]benzene-6-id-1-yl]-4-pyridinyl]phenyl]phenyl]phenyl]pyridine?
The canonical SMILES for iridium(3+);2-phenyl-5-[3-[3-[2-[2-[3-[2-[3-(7-pyridin-2-yl-8H-dibenzofuran-8-id-2-yl)phenyl]phenyl]benzene-6-id-1-yl]-4-pyridinyl]phenyl]phenyl]phenyl]pyridine is [Ir+3].[c-]1ccccc1-c1ccc(-c2cccc(-c3cccc(-c4ccccc4-c4ccnc(-c5[c-]ccc(-c6ccccc6-c6cccc(-c7ccc8oc9cc(-c%10ccccn%10)[c-]cc9c8c7)c6)c5)c4)c3)c2)cn1.
What is the InChIKey of iridium(3+);2-phenyl-5-[3-[3-[2-[2-[3-[2-[3-(7-pyridin-2-yl-8H-dibenzofuran-8-id-2-yl)phenyl]phenyl]benzene-6-id-1-yl]-4-pyridinyl]phenyl]phenyl]phenyl]pyridine?
The InChIKey is SRIGHXNUAUCAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H42N3O.Ir/c1-2-14-46(15-3-1)66-33-30-58(45-72-66)50-19-10-16-47(38-50)48-17-11-20-52(39-48)60-25-6-7-27-62(60)55-35-37-71-67(43-55)56-23-13-22-54(41-56)61-26-5-4-24-59(61)53-21-12-18-49(40-53)51-31-34-68-64(42-51)63-32-29-57(44-69(63)73-68)65-28-8-9-36-70-65;/h1-14,16-22,24-28,30-45H;/q-3;+3.
What are the key properties of iridium(3+);2-phenyl-5-[3-[3-[2-[2-[3-[2-[3-(7-pyridin-2-yl-8H-dibenzofuran-8-id-2-yl)phenyl]phenyl]benzene-6-id-1-yl]-4-pyridinyl]phenyl]phenyl]phenyl]pyridine?
iridium(3+);2-phenyl-5-[3-[3-[2-[2-[3-[2-[3-(7-pyridin-2-yl-8H-dibenzofuran-8-id-2-yl)phenyl]phenyl]benzene-6-id-1-yl]-4-pyridinyl]phenyl]phenyl]phenyl]pyridine has a molecular weight of 1121.33 g/mol, XLogP of 17.84, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);2-phenyl-5-[3-[3-[2-[2-[3-[2-[3-(7-pyridin-2-yl-8H-dibenzofuran-8-id-2-yl)phenyl]phenyl]benzene-6-id-1-yl]-4-pyridinyl]phenyl]phenyl]phenyl]pyridine is sourced from PubChem (CID 162697644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).