5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenyl-4-[(6-phenyl-2-pyridinyl)oxy]pyrimidine;iridium(3+);platinum(2+)

C59H40IrN5OPt — CID 156674124

IUPAC5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenyl-4-[(6-phenyl-2-pyridinyl)oxy]pyrimidine;iridium(3+);platinum(2+)
SMILES[Ir+3].[Pt+2].[c-]1ccc[c-]c1-c1ncc(-c2ccccc2-c2cc(CCc3ccc(-c4[c-]cccc4)nc3)cc(CCc3ccc(-c4[c-]cccc4)nc3)c2)c(Oc2cccc(-c3[c-]cccc3)n2)n1
InChIInChI=1S/C59H40N5O.Ir.Pt/c1-5-16-46(17-6-1)54-34-32-42(39-60-54)28-30-44-36-45(31-29-43-33-35-55(61-40-43)47-18-7-2-8-19-47)38-50(37-44)51-24-13-14-25-52(51)53-41-62-58(49-22-11-4-12-23-49)64-59(53)65-57-27-15-26-56(63-57)48-20-9-3-10-21-48;;/h1-16,18,20,24-27,32-41H,28-31H2;;/q-5;+3;+2
InChIKeyWEEURLHICQVCQE-UHFFFAOYSA-N
MW1222.30 g/mol
LogP13.02
Rot. Bonds14

About 5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenyl-4-[(6-phenyl-2-pyridinyl)oxy]pyrimidine;iridium(3+);platinum(2+)

5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenyl-4-[(6-phenyl-2-pyridinyl)oxy]pyrimidine;iridium(3+);platinum(2+) (PubChem CID 156674124) has the molecular formula C59H40IrN5OPt and a molecular weight of 1222.30 g/mol. Its IUPAC name is 5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenyl-4-[(6-phenyl-2-pyridinyl)oxy]pyrimidine;iridium(3+);platinum(2+).

Molecular Properties

Compound Name5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenyl-4-[(6-phenyl-2-pyridinyl)oxy]pyrimidine;iridium(3+);platinum(2+)
PubChem CID156674124
Molecular FormulaC59H40IrN5OPt
Molecular Weight1222.30 g/mol
Exact Mass1222.25
IUPAC Name5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenyl-4-[(6-phenyl-2-pyridinyl)oxy]pyrimidine;iridium(3+);platinum(2+)
SMILES[Ir+3].[Pt+2].[c-]1ccc[c-]c1-c1ncc(-c2ccccc2-c2cc(CCc3ccc(-c4[c-]cccc4)nc3)cc(CCc3ccc(-c4[c-]cccc4)nc3)c2)c(Oc2cccc(-c3[c-]cccc3)n2)n1
InChIInChI=1S/C59H40N5O.Ir.Pt/c1-5-16-46(17-6-1)54-34-32-42(39-60-54)28-30-44-36-45(31-29-43-33-35-55(61-40-43)47-18-7-2-8-19-47)38-50(37-44)51-24-13-14-25-52(51)53-41-62-58(49-22-11-4-12-23-49)64-59(53)65-57-27-15-26-56(63-57)48-20-9-3-10-21-48;;/h1-16,18,20,24-27,32-41H,28-31H2;;/q-5;+3;+2
InChIKeyWEEURLHICQVCQE-UHFFFAOYSA-N
XLogP13.02
TPSA73.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001222.30
LogP ≤ 513.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenyl-4-[(6-phenyl-2-pyridinyl)oxy]pyrimidine;iridium(3+);platinum(2+)?
The IUPAC name of 5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenyl-4-[(6-phenyl-2-pyridinyl)oxy]pyrimidine;iridium(3+);platinum(2+) (CID 156674124) is 5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenyl-4-[(6-phenyl-2-pyridinyl)oxy]pyrimidine;iridium(3+);platinum(2+).
What is the SMILES notation for 5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenyl-4-[(6-phenyl-2-pyridinyl)oxy]pyrimidine;iridium(3+);platinum(2+)?
The canonical SMILES for 5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenyl-4-[(6-phenyl-2-pyridinyl)oxy]pyrimidine;iridium(3+);platinum(2+) is [Ir+3].[Pt+2].[c-]1ccc[c-]c1-c1ncc(-c2ccccc2-c2cc(CCc3ccc(-c4[c-]cccc4)nc3)cc(CCc3ccc(-c4[c-]cccc4)nc3)c2)c(Oc2cccc(-c3[c-]cccc3)n2)n1.
What is the InChIKey of 5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenyl-4-[(6-phenyl-2-pyridinyl)oxy]pyrimidine;iridium(3+);platinum(2+)?
The InChIKey is WEEURLHICQVCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H40N5O.Ir.Pt/c1-5-16-46(17-6-1)54-34-32-42(39-60-54)28-30-44-36-45(31-29-43-33-35-55(61-40-43)47-18-7-2-8-19-47)38-50(37-44)51-24-13-14-25-52(51)53-41-62-58(49-22-11-4-12-23-49)64-59(53)65-57-27-15-26-56(63-57)48-20-9-3-10-21-48;;/h1-16,18,20,24-27,32-41H,28-31H2;;/q-5;+3;+2.
What are the key properties of 5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenyl-4-[(6-phenyl-2-pyridinyl)oxy]pyrimidine;iridium(3+);platinum(2+)?
5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenyl-4-[(6-phenyl-2-pyridinyl)oxy]pyrimidine;iridium(3+);platinum(2+) has a molecular weight of 1222.30 g/mol, XLogP of 13.02, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenyl-4-[(6-phenyl-2-pyridinyl)oxy]pyrimidine;iridium(3+);platinum(2+) is sourced from PubChem (CID 156674124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).