5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]-2-(2-methanidylphenyl)pyridine;iridium(3+)

C46H38IrN3 — CID 153464073

IUPAC5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]-2-(2-methanidylphenyl)pyridine;iridium(3+)
SMILES[CH2-]c1ccccc1-c1ccc(CCc2cc(CCc3ccc(-c4[c-]cccc4)nc3)cc(CCc3ccc(-c4[c-]cccc4)nc3)c2)cn1.[Ir+3]
InChIInChI=1S/C46H38N3.Ir/c1-34-10-8-9-15-43(34)46-27-24-37(33-49-46)18-21-40-29-38(19-16-35-22-25-44(47-31-35)41-11-4-2-5-12-41)28-39(30-40)20-17-36-23-26-45(48-32-36)42-13-6-3-7-14-42;/h2-11,13,15,22-33H,1,16-21H2;/q-3;+3
InChIKeyYAJSCJSHZLCZOB-UHFFFAOYSA-N
MW825.05 g/mol
LogP10.01
Rot. Bonds12

About 5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]-2-(2-methanidylphenyl)pyridine;iridium(3+)

5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]-2-(2-methanidylphenyl)pyridine;iridium(3+) (PubChem CID 153464073) has the molecular formula C46H38IrN3 and a molecular weight of 825.05 g/mol. Its IUPAC name is 5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]-2-(2-methanidylphenyl)pyridine;iridium(3+).

Molecular Properties

Compound Name5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]-2-(2-methanidylphenyl)pyridine;iridium(3+)
PubChem CID153464073
Molecular FormulaC46H38IrN3
Molecular Weight825.05 g/mol
Exact Mass825.27
IUPAC Name5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]-2-(2-methanidylphenyl)pyridine;iridium(3+)
SMILES[CH2-]c1ccccc1-c1ccc(CCc2cc(CCc3ccc(-c4[c-]cccc4)nc3)cc(CCc3ccc(-c4[c-]cccc4)nc3)c2)cn1.[Ir+3]
InChIInChI=1S/C46H38N3.Ir/c1-34-10-8-9-15-43(34)46-27-24-37(33-49-46)18-21-40-29-38(19-16-35-22-25-44(47-31-35)41-11-4-2-5-12-41)28-39(30-40)20-17-36-23-26-45(48-32-36)42-13-6-3-7-14-42;/h2-11,13,15,22-33H,1,16-21H2;/q-3;+3
InChIKeyYAJSCJSHZLCZOB-UHFFFAOYSA-N
XLogP10.01
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.05
LogP ≤ 510.01
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

iridium(3+);2-phenyl-5-[2-[3-[2-(6-phenyl-3-pyridinyl)ethyl]-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]ethyl]pyridine
CID 165149589
iridium(3+);2-phenyl-5-[2-[3-[2-[6-[3-(4-phenylphenyl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]-5-[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]pyridine
CID 164776191
5-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenyl-4-pyridinyl]-2-phenylpyrimidine;iridium(3+)
CID 165148568
5-[2-[3,5-bis(2-pyridin-3-ylethyl)phenyl]phenyl]-2-phenylpyridine;carbanide;iridium(3+)
CID 167363099
2-[4-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-4-(4-phenylphenyl)pyridine;iridium(3+)
CID 165148611
iridium(3+);2-phenyl-5-[6-(6-phenyl-3-pyridinyl)hexyl]pyridine;2-phenylpyridine
CID 155607489
CID 164805143
CID 164805143
5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-phenylpyridine;iridium(3+)
CID 140838450
5-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-4-(4-phenylphenyl)-2-pyridinyl]-6H-[1]benzofuro[2,3-b]pyridin-6-ide;iridium(3+)
CID 165149542
bis(5-ethyl-2-phenylpyridine);iridium;methanol
CID 165162090
5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-4-(4,6-difluorodibenzofuran-3-yl)-2-phenylpyridine;iridium(3+)
CID 165149028
CID 164805127
CID 164805127

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]-2-(2-methanidylphenyl)pyridine;iridium(3+)?
The IUPAC name of 5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]-2-(2-methanidylphenyl)pyridine;iridium(3+) (CID 153464073) is 5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]-2-(2-methanidylphenyl)pyridine;iridium(3+).
What is the SMILES notation for 5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]-2-(2-methanidylphenyl)pyridine;iridium(3+)?
The canonical SMILES for 5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]-2-(2-methanidylphenyl)pyridine;iridium(3+) is [CH2-]c1ccccc1-c1ccc(CCc2cc(CCc3ccc(-c4[c-]cccc4)nc3)cc(CCc3ccc(-c4[c-]cccc4)nc3)c2)cn1.[Ir+3].
What is the InChIKey of 5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]-2-(2-methanidylphenyl)pyridine;iridium(3+)?
The InChIKey is YAJSCJSHZLCZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H38N3.Ir/c1-34-10-8-9-15-43(34)46-27-24-37(33-49-46)18-21-40-29-38(19-16-35-22-25-44(47-31-35)41-11-4-2-5-12-41)28-39(30-40)20-17-36-23-26-45(48-32-36)42-13-6-3-7-14-42;/h2-11,13,15,22-33H,1,16-21H2;/q-3;+3.
What are the key properties of 5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]-2-(2-methanidylphenyl)pyridine;iridium(3+)?
5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]-2-(2-methanidylphenyl)pyridine;iridium(3+) has a molecular weight of 825.05 g/mol, XLogP of 10.01, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]-2-(2-methanidylphenyl)pyridine;iridium(3+) is sourced from PubChem (CID 153464073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).