5-[3-[[3,5-bis[2-ethyl-2-(6-phenyl-3-pyridinyl)butyl]phenyl]methyl]pentan-3-yl]-2-phenylpyridine;iridium(3+)

C57H60IrN3 — CID 171404870

IUPAC5-[3-[[3,5-bis[2-ethyl-2-(6-phenyl-3-pyridinyl)butyl]phenyl]methyl]pentan-3-yl]-2-phenylpyridine;iridium(3+)
SMILESCCC(CC)(Cc1cc(CC(CC)(CC)c2ccc(-c3[c-]cccc3)nc2)cc(CC(CC)(CC)c2ccc(-c3[c-]cccc3)nc2)c1)c1ccc(-c2[c-]cccc2)nc1.[Ir+3]
InChIInChI=1S/C57H60N3.Ir/c1-7-55(8-2,49-28-31-52(58-40-49)46-22-16-13-17-23-46)37-43-34-44(38-56(9-3,10-4)50-29-32-53(59-41-50)47-24-18-14-19-25-47)36-45(35-43)39-57(11-5,12-6)51-30-33-54(60-42-51)48-26-20-15-21-27-48;/h13-22,24,26,28-36,40-42H,7-12,37-39H2,1-6H3;/q-3;+3
InChIKeySMXGBDFZYCBLGI-UHFFFAOYSA-N
MW979.34 g/mol
LogP14.17
Rot. Bonds18

About 5-[3-[[3,5-bis[2-ethyl-2-(6-phenyl-3-pyridinyl)butyl]phenyl]methyl]pentan-3-yl]-2-phenylpyridine;iridium(3+)

5-[3-[[3,5-bis[2-ethyl-2-(6-phenyl-3-pyridinyl)butyl]phenyl]methyl]pentan-3-yl]-2-phenylpyridine;iridium(3+) (PubChem CID 171404870) has the molecular formula C57H60IrN3 and a molecular weight of 979.34 g/mol. Its IUPAC name is 5-[3-[[3,5-bis[2-ethyl-2-(6-phenyl-3-pyridinyl)butyl]phenyl]methyl]pentan-3-yl]-2-phenylpyridine;iridium(3+).

Molecular Properties

Compound Name5-[3-[[3,5-bis[2-ethyl-2-(6-phenyl-3-pyridinyl)butyl]phenyl]methyl]pentan-3-yl]-2-phenylpyridine;iridium(3+)
PubChem CID171404870
Molecular FormulaC57H60IrN3
Molecular Weight979.34 g/mol
Exact Mass979.44
IUPAC Name5-[3-[[3,5-bis[2-ethyl-2-(6-phenyl-3-pyridinyl)butyl]phenyl]methyl]pentan-3-yl]-2-phenylpyridine;iridium(3+)
SMILESCCC(CC)(Cc1cc(CC(CC)(CC)c2ccc(-c3[c-]cccc3)nc2)cc(CC(CC)(CC)c2ccc(-c3[c-]cccc3)nc2)c1)c1ccc(-c2[c-]cccc2)nc1.[Ir+3]
InChIInChI=1S/C57H60N3.Ir/c1-7-55(8-2,49-28-31-52(58-40-49)46-22-16-13-17-23-46)37-43-34-44(38-56(9-3,10-4)50-29-32-53(59-41-50)47-24-18-14-19-25-47)36-45(35-43)39-57(11-5,12-6)51-30-33-54(60-42-51)48-26-20-15-21-27-48;/h13-22,24,26,28-36,40-42H,7-12,37-39H2,1-6H3;/q-3;+3
InChIKeySMXGBDFZYCBLGI-UHFFFAOYSA-N
XLogP14.17
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500979.34
LogP ≤ 514.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(5-ethyl-2-phenylpyridine);iridium;methanol
CID 165162090
5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(3,5-dicyclohexylphenyl)-2-phenylpyridine;iridium(3+)
CID 171405075
5-tert-butyl-2-(6-phenyl-3-pyridinyl)pyrimidine;iridium
CID 58261681
5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-phenylpyridine;iridium(3+)
CID 140838450
5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]-2-(2-methanidylphenyl)pyridine;iridium(3+)
CID 153464073
4-(4-tert-butylphenyl)-2-chloro-6-(6-phenyl-3-pyridinyl)pyrimidine;iridium
CID 58280757
5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-(9,9-dimethyl-2H-fluoren-2-id-3-yl)-4-[2-(trideuteriomethyl)phenyl]pyridine;iridium(3+)
CID 171404778
2,4-bis(4-tert-butylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium(3+);bis(2-phenylpyridine)
CID 59156326
iridium(3+);2-phenyl-5-[6-(6-phenyl-3-pyridinyl)hexyl]pyridine;2-phenylpyridine
CID 155607489
5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-(3H-dibenzofuran-3-id-2-yl)-4-[2-(trideuteriomethyl)phenyl]pyridine;iridium(3+)
CID 171404836
iridium;2-methyl-5-(6-phenyl-3-pyridinyl)pyrimidine
CID 58261672
5-[2-[3,5-bis[2-methyl-2-[6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-[4-(4,4-dimethylcyclohexyl)phenyl]-2-phenylpyridine;iridium(3+)
CID 171405088

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[3,5-bis[2-ethyl-2-(6-phenyl-3-pyridinyl)butyl]phenyl]methyl]pentan-3-yl]-2-phenylpyridine;iridium(3+)?
The IUPAC name of 5-[3-[[3,5-bis[2-ethyl-2-(6-phenyl-3-pyridinyl)butyl]phenyl]methyl]pentan-3-yl]-2-phenylpyridine;iridium(3+) (CID 171404870) is 5-[3-[[3,5-bis[2-ethyl-2-(6-phenyl-3-pyridinyl)butyl]phenyl]methyl]pentan-3-yl]-2-phenylpyridine;iridium(3+).
What is the SMILES notation for 5-[3-[[3,5-bis[2-ethyl-2-(6-phenyl-3-pyridinyl)butyl]phenyl]methyl]pentan-3-yl]-2-phenylpyridine;iridium(3+)?
The canonical SMILES for 5-[3-[[3,5-bis[2-ethyl-2-(6-phenyl-3-pyridinyl)butyl]phenyl]methyl]pentan-3-yl]-2-phenylpyridine;iridium(3+) is CCC(CC)(Cc1cc(CC(CC)(CC)c2ccc(-c3[c-]cccc3)nc2)cc(CC(CC)(CC)c2ccc(-c3[c-]cccc3)nc2)c1)c1ccc(-c2[c-]cccc2)nc1.[Ir+3].
What is the InChIKey of 5-[3-[[3,5-bis[2-ethyl-2-(6-phenyl-3-pyridinyl)butyl]phenyl]methyl]pentan-3-yl]-2-phenylpyridine;iridium(3+)?
The InChIKey is SMXGBDFZYCBLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H60N3.Ir/c1-7-55(8-2,49-28-31-52(58-40-49)46-22-16-13-17-23-46)37-43-34-44(38-56(9-3,10-4)50-29-32-53(59-41-50)47-24-18-14-19-25-47)36-45(35-43)39-57(11-5,12-6)51-30-33-54(60-42-51)48-26-20-15-21-27-48;/h13-22,24,26,28-36,40-42H,7-12,37-39H2,1-6H3;/q-3;+3.
What are the key properties of 5-[3-[[3,5-bis[2-ethyl-2-(6-phenyl-3-pyridinyl)butyl]phenyl]methyl]pentan-3-yl]-2-phenylpyridine;iridium(3+)?
5-[3-[[3,5-bis[2-ethyl-2-(6-phenyl-3-pyridinyl)butyl]phenyl]methyl]pentan-3-yl]-2-phenylpyridine;iridium(3+) has a molecular weight of 979.34 g/mol, XLogP of 14.17, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[3,5-bis[2-ethyl-2-(6-phenyl-3-pyridinyl)butyl]phenyl]methyl]pentan-3-yl]-2-phenylpyridine;iridium(3+) is sourced from PubChem (CID 171404870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).